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 2y7j_1_C DATA FIRST_RESID 10 DATA SEQUENCE ELPDWAAAKE FYQKYDPKDV IGRGVSSVVR RCVHRATGHE FAVKIMEVTA DATA SEQUENCE ERLSPEQLEE VREATRRETH ILRQVAGHPH IITLIDSYES SSFMFLVFDL DATA SEQUENCE MRKGELFDYL TEKVALSEKE TRSIMRSLLE AVSFLHANNI VHRDLKPENI DATA SEQUENCE LLDDNMQIRL SDFGFSCHLE PGEKLRELCG TPGYLAPEIL KCSMDETHPG DATA SEQUENCE YGKEVDLWAC GVILFTLLAG SPPFWHRRQI LMLRMIMEGQ YQFSSPEWDD DATA SEQUENCE RSSTVKDLIS RLLQVDPEAR LTAEQALQHP FFER 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.577 176.600 -0.038 0.000 1.382 10 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 10 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 11 L N 3.412 124.607 121.223 -0.046 0.000 2.467 11 L HA 0.230 4.587 4.340 0.028 0.000 0.270 11 L C -2.098 174.691 176.870 -0.135 0.000 1.205 11 L CA -1.390 53.390 54.840 -0.100 0.000 0.828 11 L CB -0.404 41.599 42.059 -0.094 0.000 1.101 11 L HN -0.142 nan 8.230 nan 0.000 0.479 12 P HA 0.059 nan 4.420 nan 0.000 0.272 12 P C -0.161 176.987 177.300 -0.254 0.000 1.223 12 P CA -0.361 62.594 63.100 -0.242 0.000 0.784 12 P CB 0.567 32.075 31.700 -0.320 0.000 0.923 13 D N 1.064 121.431 120.400 -0.055 0.000 2.133 13 D HA -0.170 4.486 4.640 0.028 0.000 0.195 13 D C 1.848 178.319 176.300 0.285 0.000 0.997 13 D CA 1.359 55.432 54.000 0.122 0.000 0.840 13 D CB -0.444 40.366 40.800 0.016 0.000 0.947 13 D HN 0.621 nan 8.370 nan 0.000 0.452 14 W N 1.447 122.877 121.300 0.217 0.000 2.374 14 W HA 0.001 4.675 4.660 0.022 0.000 0.288 14 W C 1.869 178.487 176.519 0.164 0.000 1.218 14 W CA 0.966 58.425 57.345 0.190 0.000 1.245 14 W CB -0.909 28.625 29.460 0.122 0.000 1.126 14 W HN -0.070 nan 8.180 nan 0.000 0.545 15 A N 1.911 124.274 122.820 -0.761 0.000 1.872 15 A HA 0.094 4.430 4.320 0.028 0.000 0.214 15 A C 2.387 179.855 177.584 -0.193 0.000 1.187 15 A CA 2.642 54.255 52.037 -0.706 0.000 0.614 15 A CB -1.230 17.166 19.000 -1.008 0.000 0.826 15 A HN 0.319 nan 8.150 nan 0.000 0.442 16 A N -0.000 122.791 122.820 -0.048 0.000 1.902 16 A HA 0.131 4.468 4.320 0.028 0.000 0.217 16 A C 2.512 180.051 177.584 -0.075 0.000 1.181 16 A CA 2.254 54.361 52.037 0.116 0.000 0.623 16 A CB -1.061 18.153 19.000 0.356 0.000 0.818 16 A HN 1.030 nan 8.150 nan 0.000 0.443 17 A N -0.313 122.542 122.820 0.059 0.000 1.877 17 A HA -0.167 4.169 4.320 0.028 0.000 0.216 17 A C 2.182 179.749 177.584 -0.028 0.000 1.186 17 A CA 1.973 53.978 52.037 -0.053 0.000 0.620 17 A CB -0.509 18.655 19.000 0.273 0.000 0.822 17 A HN 0.508 nan 8.150 nan 0.000 0.443 18 K N -0.569 119.881 120.400 0.083 0.000 2.009 18 K HA -0.206 4.130 4.320 0.028 0.000 0.210 18 K C 1.895 178.450 176.600 -0.076 0.000 1.049 18 K CA 1.714 58.055 56.287 0.090 0.000 0.929 18 K CB -0.222 32.408 32.500 0.218 0.000 0.714 18 K HN 0.385 nan 8.250 nan 0.000 0.440 19 E N 0.105 120.205 120.200 -0.167 0.000 2.077 19 E HA -0.188 4.178 4.350 0.028 0.000 0.193 19 E C 1.832 178.046 176.600 -0.642 0.000 0.989 19 E CA 0.972 57.199 56.400 -0.288 0.000 0.800 19 E CB -0.374 29.233 29.700 -0.157 0.000 0.746 19 E HN 0.332 nan 8.360 nan 0.000 0.452 20 F N 0.583 119.891 119.950 -1.071 0.000 2.060 20 F HA -0.219 4.324 4.527 0.026 0.000 0.295 20 F C 2.042 177.439 175.800 -0.672 0.000 1.120 20 F CA 1.314 58.575 58.000 -1.231 0.000 1.205 20 F CB -0.583 37.340 39.000 -1.796 0.000 0.986 20 F HN -0.047 nan 8.300 nan 0.000 0.470 21 Y N 0.397 120.382 120.300 -0.525 0.000 2.497 21 Y HA -0.122 4.445 4.550 0.028 0.000 0.292 21 Y C 2.607 178.307 175.900 -0.332 0.000 1.137 21 Y CA 1.368 59.228 58.100 -0.400 0.000 1.285 21 Y CB -0.987 37.376 38.460 -0.162 0.000 0.991 21 Y HN 0.290 nan 8.280 nan 0.000 0.556 22 Q N -0.044 119.638 119.800 -0.197 0.000 2.163 22 Q HA -0.105 4.252 4.340 0.028 0.000 0.198 22 Q C 1.695 177.533 176.000 -0.270 0.000 0.954 22 Q CA 1.099 56.799 55.803 -0.171 0.000 0.851 22 Q CB 0.181 28.845 28.738 -0.124 0.000 0.928 22 Q HN 0.366 nan 8.270 nan 0.000 0.459 23 K N -1.388 118.776 120.400 -0.392 0.000 2.242 23 K HA 0.050 4.386 4.320 0.028 0.000 0.200 23 K C -0.405 175.721 176.600 -0.790 0.000 1.050 23 K CA 0.386 56.345 56.287 -0.547 0.000 0.981 23 K CB 0.566 32.789 32.500 -0.462 0.000 0.795 23 K HN 0.024 nan 8.250 nan 0.000 0.477 24 Y N 0.036 119.957 120.300 -0.632 0.000 2.485 24 Y HA 0.234 4.800 4.550 0.027 0.000 0.345 24 Y C -0.682 174.946 175.900 -0.453 0.000 0.998 24 Y CA -1.596 56.151 58.100 -0.588 0.000 1.059 24 Y CB 1.588 39.484 38.460 -0.941 0.000 1.234 24 Y HN -0.183 nan 8.280 nan 0.000 0.461 25 D N 4.571 124.968 120.400 -0.004 0.000 2.454 25 D HA 0.296 4.952 4.640 0.028 0.000 0.225 25 D C -2.804 173.595 176.300 0.165 0.000 1.081 25 D CA -2.410 51.626 54.000 0.060 0.000 0.864 25 D CB 1.065 41.889 40.800 0.039 0.000 1.040 25 D HN 0.079 nan 8.370 nan 0.000 0.517 26 P HA 0.176 nan 4.420 nan 0.000 0.275 26 P C -0.132 177.291 177.300 0.206 0.000 1.227 26 P CA -0.419 62.865 63.100 0.306 0.000 0.781 26 P CB 1.576 33.548 31.700 0.454 0.000 0.906 27 K N 1.079 121.587 120.400 0.179 0.000 2.201 27 K HA 0.237 4.573 4.320 0.028 0.000 0.267 27 K C 0.046 176.714 176.600 0.113 0.000 0.975 27 K CA -0.351 56.012 56.287 0.127 0.000 1.293 27 K CB -0.407 32.160 32.500 0.112 0.000 3.096 27 K HN 0.532 nan 8.250 nan 0.000 1.038 28 D N 1.742 122.197 120.400 0.092 0.000 2.414 28 D HA 0.027 4.684 4.640 0.028 0.000 0.242 28 D C 0.046 176.396 176.300 0.084 0.000 1.129 28 D CA -0.169 53.878 54.000 0.078 0.000 0.885 28 D CB 0.636 41.474 40.800 0.063 0.000 1.198 28 D HN -0.099 nan 8.370 nan 0.000 0.437 29 V N 2.709 122.667 119.914 0.074 0.000 2.479 29 V HA -0.017 4.119 4.120 0.028 0.000 0.281 29 V C 1.459 177.590 176.094 0.062 0.000 1.031 29 V CA -0.156 62.186 62.300 0.069 0.000 1.038 29 V CB 0.326 32.184 31.823 0.058 0.000 0.981 29 V HN 0.594 nan 8.190 nan 0.000 0.478 30 I N 1.892 122.501 120.570 0.064 0.000 4.139 30 I HA 0.652 4.838 4.170 0.028 0.000 0.335 30 I C 0.715 176.862 176.117 0.050 0.000 1.327 30 I CA 0.198 61.533 61.300 0.059 0.000 1.112 30 I CB 0.691 38.729 38.000 0.065 0.000 1.058 30 I HN 0.614 nan 8.210 nan 0.000 0.396 31 G N 1.260 110.087 108.800 0.045 0.000 2.632 31 G HA2 0.652 4.629 3.960 0.028 0.000 0.292 31 G HA3 0.652 4.629 3.960 0.028 0.000 0.292 31 G C -1.645 173.271 174.900 0.026 0.000 1.465 31 G CA -0.821 44.298 45.100 0.032 0.000 0.824 31 G HN 0.094 nan 8.290 nan 0.000 0.509 32 R N -0.580 119.929 120.500 0.016 0.000 2.651 32 R HA 0.699 5.056 4.340 0.028 0.000 0.278 32 R C -0.214 176.086 176.300 -0.001 0.000 1.010 32 R CA -0.640 55.466 56.100 0.011 0.000 0.896 32 R CB 2.613 32.923 30.300 0.016 0.000 1.211 32 R HN 0.874 nan 8.270 nan 0.000 0.456 33 G N 0.044 108.841 108.800 -0.005 0.000 3.042 33 G HA2 0.409 4.386 3.960 0.028 0.000 0.278 33 G HA3 0.409 4.386 3.960 0.028 0.000 0.278 33 G C 0.690 175.585 174.900 -0.008 0.000 1.371 33 G CA -0.626 44.465 45.100 -0.014 0.000 1.009 33 G HN 0.260 nan 8.290 nan 0.000 0.523 34 V N 0.105 120.012 119.914 -0.011 0.000 2.223 34 V HA -0.069 4.068 4.120 0.028 0.000 0.244 34 V C 2.164 178.255 176.094 -0.005 0.000 1.045 34 V CA 2.279 64.576 62.300 -0.005 0.000 1.000 34 V CB -0.548 31.273 31.823 -0.004 0.000 0.635 34 V HN 0.496 nan 8.190 nan 0.000 0.445 35 S N -0.145 115.548 115.700 -0.012 0.000 2.588 35 S HA 0.395 4.882 4.470 0.028 0.000 0.245 35 S C 0.163 174.750 174.600 -0.021 0.000 1.021 35 S CA 0.302 58.495 58.200 -0.012 0.000 1.006 35 S CB 0.011 63.202 63.200 -0.014 0.000 0.830 35 S HN 0.801 nan 8.310 nan 0.000 0.468 36 S N -0.424 115.264 115.700 -0.021 0.000 2.596 36 S HA 0.784 5.270 4.470 0.028 0.000 0.270 36 S C -1.331 173.260 174.600 -0.015 0.000 1.155 36 S CA -0.732 57.450 58.200 -0.029 0.000 0.827 36 S CB 1.868 65.049 63.200 -0.032 0.000 1.130 36 S HN 0.029 nan 8.310 nan 0.000 0.467 37 V N 1.242 121.147 119.914 -0.016 0.000 2.841 37 V HA 0.753 4.890 4.120 0.028 0.000 0.310 37 V C -1.423 174.681 176.094 0.017 0.000 1.090 37 V CA -0.566 61.738 62.300 0.006 0.000 0.930 37 V CB 2.035 33.868 31.823 0.017 0.000 1.014 37 V HN 1.010 nan 8.190 nan 0.000 0.425 38 V N 7.237 127.173 119.914 0.037 0.000 2.417 38 V HA 0.667 4.804 4.120 0.028 0.000 0.291 38 V C -0.061 176.081 176.094 0.079 0.000 1.024 38 V CA -0.624 61.712 62.300 0.061 0.000 0.861 38 V CB 1.598 33.455 31.823 0.056 0.000 0.985 38 V HN 0.899 nan 8.190 nan 0.000 0.436 39 R N 2.731 123.295 120.500 0.107 0.000 2.750 39 R HA 0.580 4.936 4.340 0.028 0.000 0.281 39 R C -0.385 176.008 176.300 0.156 0.000 0.972 39 R CA -0.997 55.179 56.100 0.127 0.000 0.912 39 R CB 2.632 33.020 30.300 0.148 0.000 1.187 39 R HN 0.682 nan 8.270 nan 0.000 0.464 40 R N 1.433 122.020 120.500 0.145 0.000 2.543 40 R HA 0.250 4.606 4.340 0.028 0.000 0.277 40 R C -0.594 175.828 176.300 0.204 0.000 1.074 40 R CA -0.058 56.138 56.100 0.160 0.000 1.076 40 R CB 0.390 30.761 30.300 0.117 0.000 0.993 40 R HN 0.827 nan 8.270 nan 0.000 0.459 41 C N 1.008 120.463 119.300 0.258 0.000 3.171 41 C HA 0.763 5.240 4.460 0.028 0.000 0.308 41 C C -0.866 174.333 174.990 0.348 0.000 1.334 41 C CA -1.011 58.193 59.018 0.310 0.000 1.473 41 C CB 1.173 29.146 27.740 0.387 0.000 1.866 41 C HN 0.505 nan 8.230 nan 0.000 0.465 42 V N 2.102 122.208 119.914 0.319 0.000 2.448 42 V HA 0.392 4.528 4.120 0.028 0.000 0.295 42 V C 0.055 176.341 176.094 0.320 0.000 1.025 42 V CA -0.088 62.387 62.300 0.292 0.000 0.859 42 V CB 1.233 33.143 31.823 0.145 0.000 0.988 42 V HN 1.036 nan 8.190 nan 0.000 0.431 43 H N 5.647 124.900 119.070 0.305 0.000 3.015 43 H HA 0.209 4.781 4.556 0.027 0.000 0.268 43 H C 1.259 176.562 175.328 -0.041 0.000 1.113 43 H CA 0.019 56.069 56.048 0.003 0.000 1.479 43 H CB 0.529 30.393 29.762 0.169 0.000 1.493 43 H HN 0.636 nan 8.280 nan 0.000 0.486 44 R N 3.309 123.532 120.500 -0.460 0.000 2.113 44 R HA -0.205 4.151 4.340 0.028 0.000 0.244 44 R C 2.191 178.327 176.300 -0.273 0.000 1.142 44 R CA 1.828 57.745 56.100 -0.306 0.000 0.953 44 R CB -0.205 29.913 30.300 -0.302 0.000 0.860 44 R HN 0.636 nan 8.270 nan 0.000 0.438 45 A N 0.311 122.853 122.820 -0.463 0.000 1.969 45 A HA -0.131 4.205 4.320 0.028 0.000 0.218 45 A C 2.155 179.746 177.584 0.013 0.000 1.169 45 A CA 1.865 53.784 52.037 -0.197 0.000 0.635 45 A CB -0.376 18.522 19.000 -0.171 0.000 0.810 45 A HN 0.546 nan 8.150 nan 0.000 0.445 46 T N -6.186 108.479 114.554 0.185 0.000 2.978 46 T HA 0.424 4.791 4.350 0.028 0.000 0.248 46 T C 1.480 176.385 174.700 0.341 0.000 1.018 46 T CA 1.126 63.395 62.100 0.283 0.000 1.026 46 T CB 0.281 69.315 68.868 0.277 0.000 1.032 46 T HN 1.658 nan 8.240 nan 0.000 0.485 47 G N 1.221 110.179 108.800 0.263 0.000 2.176 47 G HA2 -0.217 3.759 3.960 0.028 0.000 0.253 47 G HA3 -0.217 3.759 3.960 0.028 0.000 0.253 47 G C -0.172 174.811 174.900 0.138 0.000 0.979 47 G CA 0.141 45.337 45.100 0.160 0.000 0.641 47 G HN 0.772 nan 8.290 nan 0.000 0.530 48 H N 1.142 120.277 119.070 0.109 0.000 2.629 48 H HA 0.555 5.127 4.556 0.027 0.000 0.357 48 H C 0.590 175.860 175.328 -0.096 0.000 1.121 48 H CA 0.247 56.283 56.048 -0.021 0.000 1.406 48 H CB 0.669 30.416 29.762 -0.025 0.000 1.456 48 H HN 0.493 nan 8.280 nan 0.000 0.579 49 E N 2.261 122.297 120.200 -0.274 0.000 2.204 49 E HA 0.402 4.769 4.350 0.028 0.000 0.276 49 E C -0.741 175.493 176.600 -0.609 0.000 0.974 49 E CA -0.325 55.937 56.400 -0.230 0.000 0.815 49 E CB 1.345 30.975 29.700 -0.117 0.000 1.119 49 E HN 0.328 nan 8.360 nan 0.000 0.393 50 F N 0.081 120.146 119.950 0.191 0.000 2.824 50 F HA 0.667 5.210 4.527 0.027 0.000 0.330 50 F C -0.492 175.406 175.800 0.164 0.000 1.175 50 F CA -1.035 57.073 58.000 0.181 0.000 0.974 50 F CB 1.169 40.294 39.000 0.208 0.000 1.430 50 F HN 0.425 nan 8.300 nan 0.000 0.507 51 A N 0.682 123.740 122.820 0.398 0.000 2.355 51 A HA 0.738 5.074 4.320 0.028 0.000 0.317 51 A C -1.816 175.940 177.584 0.285 0.000 1.094 51 A CA -0.800 51.412 52.037 0.291 0.000 0.764 51 A CB 1.622 20.773 19.000 0.251 0.000 1.230 51 A HN 0.662 nan 8.150 nan 0.000 0.448 52 V N 2.736 122.777 119.914 0.212 0.000 2.487 52 V HA 0.544 4.680 4.120 0.028 0.000 0.298 52 V C -0.325 175.833 176.094 0.107 0.000 1.028 52 V CA -0.698 61.670 62.300 0.114 0.000 0.860 52 V CB 1.543 33.390 31.823 0.039 0.000 0.991 52 V HN 0.882 nan 8.190 nan 0.000 0.427 53 K N 6.586 127.062 120.400 0.126 0.000 2.253 53 K HA 0.553 4.889 4.320 0.028 0.000 0.277 53 K C -1.073 175.482 176.600 -0.076 0.000 1.053 53 K CA -0.537 55.802 56.287 0.087 0.000 0.892 53 K CB 0.872 33.508 32.500 0.226 0.000 1.102 53 K HN 0.717 nan 8.250 nan 0.000 0.469 54 I N 5.826 126.307 120.570 -0.147 0.000 2.306 54 I HA 0.228 4.415 4.170 0.028 0.000 0.288 54 I C -0.231 175.747 176.117 -0.232 0.000 1.036 54 I CA -0.346 60.748 61.300 -0.344 0.000 1.221 54 I CB 1.235 38.996 38.000 -0.399 0.000 1.385 54 I HN 0.464 nan 8.210 nan 0.000 0.472 55 M N 5.772 125.238 119.600 -0.223 0.000 2.113 55 M HA 0.272 4.769 4.480 0.028 0.000 0.352 55 M C -0.229 176.021 176.300 -0.084 0.000 1.170 55 M CA -0.290 54.941 55.300 -0.115 0.000 1.053 55 M CB 0.914 33.469 32.600 -0.075 0.000 1.601 55 M HN 0.359 nan 8.290 nan 0.000 0.459 56 E N 3.847 124.025 120.200 -0.036 0.000 2.042 56 E HA 0.125 4.492 4.350 0.028 0.000 0.260 56 E C 0.718 177.316 176.600 -0.004 0.000 0.975 56 E CA -0.089 56.324 56.400 0.022 0.000 0.799 56 E CB 0.849 30.573 29.700 0.040 0.000 1.131 56 E HN 0.542 nan 8.360 nan 0.000 0.423 57 V N 1.992 121.894 119.914 -0.021 0.000 2.469 57 V HA -0.218 3.918 4.120 0.028 0.000 0.251 57 V C 2.050 178.122 176.094 -0.036 0.000 1.064 57 V CA 2.483 64.760 62.300 -0.037 0.000 1.066 57 V CB -0.656 31.134 31.823 -0.056 0.000 0.667 57 V HN 0.611 nan 8.190 nan 0.000 0.461 58 T N -3.047 111.482 114.554 -0.041 0.000 3.134 58 T HA 0.427 4.793 4.350 0.028 0.000 0.260 58 T C 1.526 176.218 174.700 -0.012 0.000 1.027 58 T CA 0.549 62.629 62.100 -0.034 0.000 0.913 58 T CB 0.582 69.417 68.868 -0.055 0.000 1.046 58 T HN 0.339 nan 8.240 nan 0.000 0.553 59 A N 1.302 124.121 122.820 -0.001 0.000 1.972 59 A HA 0.069 4.405 4.320 0.028 0.000 0.219 59 A C 1.137 178.725 177.584 0.007 0.000 1.169 59 A CA 0.717 52.761 52.037 0.011 0.000 0.635 59 A CB -0.275 18.734 19.000 0.015 0.000 0.810 59 A HN 0.674 nan 8.150 nan 0.000 0.446 60 E N -0.617 119.584 120.200 0.002 0.000 2.231 60 E HA 0.504 4.871 4.350 0.028 0.000 0.277 60 E C 0.080 176.680 176.600 0.001 0.000 0.999 60 E CA -0.520 55.882 56.400 0.003 0.000 0.827 60 E CB 0.751 30.451 29.700 0.001 0.000 1.101 60 E HN 0.351 nan 8.360 nan 0.000 0.393 61 R N 4.088 124.590 120.500 0.004 0.000 2.288 61 R HA 0.406 4.763 4.340 0.028 0.000 0.330 61 R C -0.775 175.526 176.300 0.002 0.000 1.069 61 R CA 0.143 56.245 56.100 0.003 0.000 0.941 61 R CB -0.674 29.629 30.300 0.005 0.000 0.998 61 R HN 0.467 nan 8.270 nan 0.000 0.452 62 L N 1.290 122.513 121.223 -0.000 0.000 2.393 62 L HA 0.574 4.931 4.340 0.028 0.000 0.260 62 L C 0.729 177.598 176.870 -0.002 0.000 1.002 62 L CA -1.257 53.583 54.840 -0.000 0.000 0.818 62 L CB 2.446 44.504 42.059 -0.001 0.000 1.369 62 L HN 0.763 nan 8.230 nan 0.000 0.412 63 S N -0.021 115.679 115.700 -0.000 0.000 2.576 63 S HA 0.222 4.709 4.470 0.028 0.000 0.272 63 S C -1.949 172.649 174.600 -0.003 0.000 1.352 63 S CA -0.697 57.502 58.200 -0.001 0.000 1.021 63 S CB 0.622 63.822 63.200 0.000 0.000 0.887 63 S HN 0.504 nan 8.310 nan 0.000 0.542 64 P HA 0.043 nan 4.420 nan 0.000 0.220 64 P C 1.700 178.996 177.300 -0.006 0.000 1.148 64 P CA 1.927 65.023 63.100 -0.006 0.000 0.803 64 P CB -0.351 31.345 31.700 -0.006 0.000 0.782 65 E N 0.452 120.650 120.200 -0.003 0.000 2.028 65 E HA -0.236 4.130 4.350 0.028 0.000 0.191 65 E C 2.041 178.640 176.600 -0.001 0.000 0.988 65 E CA 1.313 57.712 56.400 -0.002 0.000 0.799 65 E CB -1.650 28.049 29.700 -0.001 0.000 0.755 65 E HN 0.366 nan 8.360 nan 0.000 0.447 66 Q N -1.009 118.791 119.800 0.000 0.000 2.181 66 Q HA -0.082 4.274 4.340 0.028 0.000 0.205 66 Q C 2.325 178.325 176.000 -0.000 0.000 0.980 66 Q CA 1.419 57.224 55.803 0.003 0.000 0.862 66 Q CB -0.142 28.599 28.738 0.004 0.000 0.905 66 Q HN 0.493 nan 8.270 nan 0.000 0.429 67 L N 0.558 121.779 121.223 -0.005 0.000 2.072 67 L HA -0.127 4.230 4.340 0.028 0.000 0.205 67 L C 2.020 178.884 176.870 -0.011 0.000 1.079 67 L CA 1.770 56.605 54.840 -0.010 0.000 0.752 67 L CB -0.220 41.831 42.059 -0.014 0.000 0.906 67 L HN 0.029 nan 8.230 nan 0.000 0.436 68 E N -0.058 120.137 120.200 -0.009 0.000 2.204 68 E HA -0.186 4.180 4.350 0.028 0.000 0.194 68 E C 1.999 178.596 176.600 -0.005 0.000 0.989 68 E CA 1.121 57.515 56.400 -0.009 0.000 0.824 68 E CB -0.021 29.674 29.700 -0.009 0.000 0.756 68 E HN 0.602 nan 8.360 nan 0.000 0.477 69 E N -0.720 119.479 120.200 -0.000 0.000 2.072 69 E HA -0.131 4.236 4.350 0.028 0.000 0.191 69 E C 2.037 178.641 176.600 0.007 0.000 0.985 69 E CA 1.315 57.719 56.400 0.006 0.000 0.801 69 E CB 0.070 29.776 29.700 0.011 0.000 0.750 69 E HN 0.126 nan 8.360 nan 0.000 0.452 70 V N 1.325 121.239 119.914 0.001 0.000 2.343 70 V HA -0.243 3.894 4.120 0.028 0.000 0.247 70 V C 2.267 178.356 176.094 -0.008 0.000 1.051 70 V CA 1.640 63.938 62.300 -0.004 0.000 1.036 70 V CB -0.462 31.355 31.823 -0.009 0.000 0.654 70 V HN 0.205 nan 8.190 nan 0.000 0.451 71 R N -0.236 120.257 120.500 -0.011 0.000 2.075 71 R HA -0.168 4.188 4.340 0.028 0.000 0.232 71 R C 2.359 178.654 176.300 -0.008 0.000 1.126 71 R CA 1.497 57.589 56.100 -0.013 0.000 0.963 71 R CB -0.289 30.000 30.300 -0.018 0.000 0.858 71 R HN 0.434 nan 8.270 nan 0.000 0.435 72 E N 0.872 121.069 120.200 -0.004 0.000 2.106 72 E HA -0.087 4.279 4.350 0.028 0.000 0.192 72 E C 1.748 178.353 176.600 0.009 0.000 0.984 72 E CA 1.464 57.864 56.400 -0.001 0.000 0.806 72 E CB -0.119 29.580 29.700 -0.001 0.000 0.750 72 E HN 0.308 nan 8.360 nan 0.000 0.458 73 A N -0.260 122.567 122.820 0.012 0.000 1.930 73 A HA -0.154 4.183 4.320 0.028 0.000 0.217 73 A C 2.410 180.003 177.584 0.015 0.000 1.175 73 A CA 2.321 54.370 52.037 0.020 0.000 0.627 73 A CB -1.172 17.838 19.000 0.018 0.000 0.815 73 A HN 0.459 nan 8.150 nan 0.000 0.443 74 T N -2.329 112.227 114.554 0.005 0.000 2.951 74 T HA -0.086 4.280 4.350 0.028 0.000 0.268 74 T C 1.918 176.630 174.700 0.020 0.000 1.073 74 T CA 1.134 63.237 62.100 0.006 0.000 1.134 74 T CB -0.312 68.553 68.868 -0.006 0.000 0.884 74 T HN 0.499 nan 8.240 nan 0.000 0.479 75 R N 0.773 121.284 120.500 0.019 0.000 2.075 75 R HA 0.122 4.479 4.340 0.028 0.000 0.232 75 R C 2.989 179.325 176.300 0.061 0.000 1.126 75 R CA 1.124 57.240 56.100 0.027 0.000 0.963 75 R CB -0.218 30.084 30.300 0.003 0.000 0.858 75 R HN 0.394 nan 8.270 nan 0.000 0.435 76 R N 0.449 120.984 120.500 0.059 0.000 2.091 76 R HA -0.174 4.182 4.340 0.028 0.000 0.238 76 R C 2.272 178.649 176.300 0.128 0.000 1.136 76 R CA 1.557 57.717 56.100 0.099 0.000 0.959 76 R CB -0.197 30.151 30.300 0.081 0.000 0.856 76 R HN 0.352 nan 8.270 nan 0.000 0.437 77 E N 0.074 120.325 120.200 0.085 0.000 2.031 77 E HA -0.172 4.194 4.350 0.028 0.000 0.193 77 E C 1.834 178.477 176.600 0.072 0.000 0.994 77 E CA 1.938 58.386 56.400 0.079 0.000 0.800 77 E CB 0.071 29.805 29.700 0.057 0.000 0.752 77 E HN 0.417 nan 8.360 nan 0.000 0.447 78 T N -1.333 113.261 114.554 0.066 0.000 2.788 78 T HA -0.218 4.149 4.350 0.028 0.000 0.268 78 T C 1.972 176.702 174.700 0.051 0.000 1.044 78 T CA 1.481 63.605 62.100 0.040 0.000 1.139 78 T CB -0.615 68.263 68.868 0.017 0.000 0.867 78 T HN 0.307 nan 8.240 nan 0.000 0.454 79 H N 1.357 120.434 119.070 0.010 0.000 2.321 79 H HA 0.006 4.579 4.556 0.027 0.000 0.300 79 H C 2.221 177.576 175.328 0.044 0.000 1.087 79 H CA 1.803 57.870 56.048 0.030 0.000 1.319 79 H CB -0.277 29.519 29.762 0.057 0.000 1.379 79 H HN 0.400 nan 8.280 nan 0.000 0.501 80 I N 0.723 121.318 120.570 0.042 0.000 2.226 80 I HA -0.304 3.883 4.170 0.028 0.000 0.245 80 I C 2.713 178.724 176.117 -0.177 0.000 1.100 80 I CA 0.818 62.082 61.300 -0.060 0.000 1.374 80 I CB -0.206 37.774 38.000 -0.033 0.000 1.057 80 I HN 0.225 nan 8.210 nan 0.000 0.413 81 L N 0.064 121.187 121.223 -0.168 0.000 2.131 81 L HA -0.201 4.155 4.340 0.028 0.000 0.210 81 L C 2.690 179.483 176.870 -0.129 0.000 1.092 81 L CA 1.339 56.063 54.840 -0.194 0.000 0.759 81 L CB -0.479 41.544 42.059 -0.060 0.000 0.903 81 L HN 0.189 nan 8.230 nan 0.000 0.435 82 R N -0.692 119.737 120.500 -0.118 0.000 2.115 82 R HA -0.115 4.241 4.340 0.028 0.000 0.226 82 R C 2.246 178.487 176.300 -0.098 0.000 1.100 82 R CA 0.875 56.911 56.100 -0.106 0.000 0.980 82 R CB -0.156 30.078 30.300 -0.110 0.000 0.875 82 R HN 0.488 nan 8.270 nan 0.000 0.445 83 Q N 0.197 119.917 119.800 -0.134 0.000 2.079 83 Q HA -0.095 4.261 4.340 0.028 0.000 0.200 83 Q C 2.038 178.068 176.000 0.050 0.000 0.974 83 Q CA 1.734 57.494 55.803 -0.071 0.000 0.840 83 Q CB 0.167 28.850 28.738 -0.091 0.000 0.898 83 Q HN 0.308 nan 8.270 nan 0.000 0.430 84 V N -2.835 117.105 119.914 0.044 0.000 3.649 84 V HA 0.380 4.517 4.120 0.028 0.000 0.275 84 V C 0.672 176.831 176.094 0.107 0.000 1.281 84 V CA 0.015 62.446 62.300 0.218 0.000 1.143 84 V CB -0.472 31.432 31.823 0.135 0.000 0.892 84 V HN 0.120 nan 8.190 nan 0.000 0.441 85 A N 0.874 123.708 122.820 0.024 0.000 2.522 85 A HA 0.554 4.890 4.320 0.028 0.000 0.256 85 A C 1.464 179.058 177.584 0.016 0.000 1.086 85 A CA 0.867 52.910 52.037 0.011 0.000 0.763 85 A CB -0.547 18.445 19.000 -0.013 0.000 1.024 85 A HN 1.715 nan 8.150 nan 0.000 0.502 86 G N 0.855 109.653 108.800 -0.005 0.000 2.617 86 G HA2 -0.169 3.808 3.960 0.028 0.000 0.197 86 G HA3 -0.169 3.808 3.960 0.028 0.000 0.197 86 G C 0.350 175.180 174.900 -0.117 0.000 1.017 86 G CA 0.127 45.200 45.100 -0.045 0.000 0.713 86 G HN 1.103 nan 8.290 nan 0.000 0.481 87 H N 3.910 122.832 119.070 -0.248 0.000 2.964 87 H HA 0.222 4.795 4.556 0.027 0.000 0.328 87 H C -0.871 174.304 175.328 -0.254 0.000 1.030 87 H CA -0.050 55.769 56.048 -0.382 0.000 1.445 87 H CB 1.822 31.219 29.762 -0.609 0.000 1.449 87 H HN 0.177 nan 8.280 nan 0.000 0.581 88 P HA -0.113 nan 4.420 nan 0.000 0.222 88 P C 0.355 177.325 177.300 -0.551 0.000 1.147 88 P CA 1.265 64.053 63.100 -0.519 0.000 0.790 88 P CB 0.451 31.749 31.700 -0.670 0.000 0.780 89 H N -0.934 118.264 119.070 0.213 0.000 2.475 89 H HA 0.420 4.992 4.556 0.027 0.000 0.276 89 H C 0.483 175.941 175.328 0.217 0.000 1.126 89 H CA -0.331 55.843 56.048 0.211 0.000 1.023 89 H CB 0.399 30.271 29.762 0.183 0.000 1.669 89 H HN 0.204 nan 8.280 nan 0.000 0.573 90 I N 0.952 121.683 120.570 0.269 0.000 2.608 90 I HA 0.138 4.324 4.170 0.028 0.000 0.295 90 I C -0.002 176.207 176.117 0.153 0.000 1.049 90 I CA -1.238 60.192 61.300 0.217 0.000 1.063 90 I CB 2.662 40.764 38.000 0.170 0.000 1.248 90 I HN -0.133 nan 8.210 nan 0.000 0.424 91 I N 4.219 124.888 120.570 0.165 0.000 2.775 91 I HA -0.028 4.158 4.170 0.028 0.000 0.290 91 I C 0.218 176.430 176.117 0.158 0.000 1.203 91 I CA 1.084 62.460 61.300 0.128 0.000 1.433 91 I CB 0.594 38.612 38.000 0.030 0.000 1.354 91 I HN 0.529 nan 8.210 nan 0.000 0.579 92 T N 8.550 123.228 114.554 0.207 0.000 2.744 92 T HA 0.344 4.711 4.350 0.028 0.000 0.291 92 T C -0.344 174.509 174.700 0.255 0.000 0.957 92 T CA -0.474 61.731 62.100 0.175 0.000 1.002 92 T CB 0.723 69.660 68.868 0.115 0.000 0.919 92 T HN 0.453 nan 8.240 nan 0.000 0.468 93 L N 5.569 126.861 121.223 0.115 0.000 2.342 93 L HA 0.275 4.632 4.340 0.028 0.000 0.285 93 L C 0.837 177.608 176.870 -0.165 0.000 1.095 93 L CA -0.055 54.698 54.840 -0.144 0.000 0.843 93 L CB -0.266 41.685 42.059 -0.179 0.000 1.201 93 L HN 0.574 nan 8.230 nan 0.000 0.445 94 I N 2.536 122.981 120.570 -0.209 0.000 2.406 94 I HA 0.138 4.324 4.170 0.028 0.000 0.249 94 I C 0.402 176.377 176.117 -0.238 0.000 1.122 94 I CA 0.791 61.974 61.300 -0.194 0.000 1.431 94 I CB -0.806 37.036 38.000 -0.263 0.000 1.087 94 I HN 0.616 nan 8.210 nan 0.000 0.424 95 D N -0.541 119.675 120.400 -0.307 0.000 2.683 95 D HA 0.350 5.006 4.640 0.028 0.000 0.246 95 D C -1.199 174.851 176.300 -0.416 0.000 1.238 95 D CA -0.051 53.758 54.000 -0.319 0.000 0.759 95 D CB 2.285 42.987 40.800 -0.164 0.000 1.349 95 D HN 0.054 nan 8.370 nan 0.000 0.426 96 S N 0.408 115.768 115.700 -0.567 0.000 2.533 96 S HA 0.715 5.201 4.470 0.028 0.000 0.271 96 S C -1.737 172.418 174.600 -0.742 0.000 1.143 96 S CA -0.756 57.157 58.200 -0.478 0.000 0.891 96 S CB 1.122 64.146 63.200 -0.294 0.000 1.105 96 S HN 0.326 nan 8.310 nan 0.000 0.468 97 Y N 0.429 120.742 120.300 0.021 0.000 2.349 97 Y HA 0.513 5.080 4.550 0.028 0.000 0.324 97 Y C -0.157 175.828 175.900 0.142 0.000 1.005 97 Y CA -0.623 57.525 58.100 0.080 0.000 1.240 97 Y CB 1.552 40.055 38.460 0.071 0.000 1.117 97 Y HN 0.712 nan 8.280 nan 0.000 0.463 98 E N 2.045 122.338 120.200 0.156 0.000 2.187 98 E HA 0.681 5.047 4.350 0.028 0.000 0.268 98 E C -0.654 176.011 176.600 0.108 0.000 0.896 98 E CA -0.755 55.714 56.400 0.114 0.000 0.766 98 E CB 1.949 31.664 29.700 0.026 0.000 1.142 98 E HN 0.594 nan 8.360 nan 0.000 0.408 99 S N 0.740 116.509 115.700 0.114 0.000 2.811 99 S HA 0.324 4.811 4.470 0.028 0.000 0.311 99 S C 0.877 175.448 174.600 -0.048 0.000 1.152 99 S CA -0.473 57.747 58.200 0.034 0.000 0.864 99 S CB 1.463 64.708 63.200 0.075 0.000 1.226 99 S HN 0.352 nan 8.310 nan 0.000 0.541 100 S N 0.530 116.169 115.700 -0.102 0.000 2.356 100 S HA -0.088 4.398 4.470 0.028 0.000 0.223 100 S C 1.752 176.246 174.600 -0.177 0.000 1.032 100 S CA 2.066 60.197 58.200 -0.115 0.000 1.005 100 S CB -0.990 62.148 63.200 -0.104 0.000 0.867 100 S HN 0.690 nan 8.310 nan 0.000 0.449 101 S N 0.468 115.959 115.700 -0.349 0.000 2.406 101 S HA 0.285 4.772 4.470 0.028 0.000 0.224 101 S C 0.165 174.513 174.600 -0.420 0.000 1.030 101 S CA 0.450 58.362 58.200 -0.479 0.000 0.958 101 S CB -0.156 62.583 63.200 -0.769 0.000 0.811 101 S HN 0.655 nan 8.310 nan 0.000 0.489 102 F N -0.857 119.054 119.950 -0.066 0.000 2.692 102 F HA 0.749 5.285 4.527 0.016 0.000 0.320 102 F C -0.771 174.923 175.800 -0.176 0.000 1.123 102 F CA -1.837 56.057 58.000 -0.177 0.000 0.961 102 F CB 0.749 39.554 39.000 -0.325 0.000 1.383 102 F HN -0.261 nan 8.300 nan 0.000 0.483 103 M N 1.834 121.407 119.600 -0.046 0.000 2.213 103 M HA 0.386 4.883 4.480 0.028 0.000 0.286 103 M C -2.103 174.013 176.300 -0.307 0.000 1.008 103 M CA -0.124 55.125 55.300 -0.084 0.000 0.937 103 M CB 2.174 34.738 32.600 -0.059 0.000 1.600 103 M HN 0.598 nan 8.290 nan 0.000 0.450 104 F N 4.490 124.356 119.950 -0.140 0.000 2.332 104 F HA 0.511 5.053 4.527 0.025 0.000 0.368 104 F C -0.169 175.469 175.800 -0.270 0.000 1.110 104 F CA -0.447 57.348 58.000 -0.342 0.000 1.087 104 F CB 0.793 39.416 39.000 -0.628 0.000 1.235 104 F HN 0.355 nan 8.300 nan 0.000 0.470 105 L N 4.889 126.010 121.223 -0.170 0.000 2.276 105 L HA 0.533 4.889 4.340 0.028 0.000 0.286 105 L C -0.600 175.976 176.870 -0.490 0.000 1.024 105 L CA -0.916 53.708 54.840 -0.359 0.000 0.826 105 L CB 1.346 43.217 42.059 -0.313 0.000 1.211 105 L HN 0.247 nan 8.230 nan 0.000 0.422 106 V N 3.978 123.569 119.914 -0.537 0.000 2.407 106 V HA 0.447 4.584 4.120 0.028 0.000 0.278 106 V C -0.168 175.627 176.094 -0.498 0.000 1.037 106 V CA -0.098 61.956 62.300 -0.409 0.000 0.900 106 V CB 1.061 32.617 31.823 -0.445 0.000 0.983 106 V HN 0.408 nan 8.190 nan 0.000 0.459 107 F N 0.792 120.770 119.950 0.046 0.000 2.740 107 F HA 0.491 5.034 4.527 0.026 0.000 0.357 107 F C 0.491 176.439 175.800 0.246 0.000 1.141 107 F CA -1.229 56.833 58.000 0.104 0.000 1.044 107 F CB 0.748 39.797 39.000 0.081 0.000 1.430 107 F HN 0.358 nan 8.300 nan 0.000 0.518 108 D N 1.571 122.237 120.400 0.442 0.000 2.443 108 D HA 0.148 4.805 4.640 0.028 0.000 0.239 108 D C -0.485 175.964 176.300 0.249 0.000 1.136 108 D CA 0.023 54.213 54.000 0.318 0.000 0.879 108 D CB 1.244 42.163 40.800 0.199 0.000 1.195 108 D HN 0.187 nan 8.370 nan 0.000 0.443 109 L N 3.331 124.654 121.223 0.168 0.000 2.278 109 L HA 0.168 4.525 4.340 0.028 0.000 0.287 109 L C -0.513 176.396 176.870 0.066 0.000 1.072 109 L CA -0.090 54.817 54.840 0.112 0.000 0.819 109 L CB 0.550 42.647 42.059 0.064 0.000 1.176 109 L HN 0.195 nan 8.230 nan 0.000 0.435 110 M N 5.807 125.444 119.600 0.061 0.000 2.208 110 M HA 0.320 4.816 4.480 0.028 0.000 0.352 110 M C 0.968 177.286 176.300 0.030 0.000 1.137 110 M CA 0.110 55.433 55.300 0.038 0.000 1.091 110 M CB 0.663 33.284 32.600 0.035 0.000 1.309 110 M HN 0.627 nan 8.290 nan 0.000 0.408 111 R N 0.796 121.308 120.500 0.019 0.000 2.193 111 R HA -0.059 4.297 4.340 0.028 0.000 0.229 111 R C 1.120 177.431 176.300 0.018 0.000 1.110 111 R CA 1.059 57.169 56.100 0.017 0.000 0.988 111 R CB 0.268 30.572 30.300 0.006 0.000 0.871 111 R HN 0.499 nan 8.270 nan 0.000 0.458 112 K N 0.042 120.446 120.400 0.006 0.000 2.387 112 K HA 0.104 4.441 4.320 0.028 0.000 0.198 112 K C 0.744 177.362 176.600 0.030 0.000 1.022 112 K CA 0.351 56.642 56.287 0.007 0.000 1.128 112 K CB 0.889 33.361 32.500 -0.047 0.000 0.853 112 K HN 0.290 nan 8.250 nan 0.000 0.523 113 G N 2.289 111.111 108.800 0.036 0.000 2.566 113 G HA2 -0.328 3.648 3.960 0.028 0.000 0.280 113 G HA3 -0.328 3.648 3.960 0.028 0.000 0.280 113 G C -0.565 174.368 174.900 0.056 0.000 1.225 113 G CA -0.271 44.860 45.100 0.051 0.000 0.966 113 G HN 0.400 nan 8.290 nan 0.000 0.560 114 E N 0.180 120.432 120.200 0.086 0.000 2.354 114 E HA 0.353 4.719 4.350 0.028 0.000 0.269 114 E C 1.392 178.081 176.600 0.149 0.000 1.036 114 E CA -0.361 56.105 56.400 0.110 0.000 0.876 114 E CB 1.450 31.235 29.700 0.143 0.000 1.009 114 E HN 0.502 nan 8.360 nan 0.000 0.416 115 L N 4.168 125.472 121.223 0.136 0.000 2.127 115 L HA -0.165 4.191 4.340 0.028 0.000 0.211 115 L C 1.667 178.663 176.870 0.211 0.000 1.089 115 L CA 1.606 56.542 54.840 0.161 0.000 0.757 115 L CB -0.500 41.628 42.059 0.115 0.000 0.899 115 L HN 0.685 nan 8.230 nan 0.000 0.434 116 F N 0.554 120.550 119.950 0.078 0.000 2.095 116 F HA -0.256 4.288 4.527 0.028 0.000 0.298 116 F C 2.103 177.944 175.800 0.069 0.000 1.104 116 F CA 2.165 60.206 58.000 0.068 0.000 1.232 116 F CB -0.321 38.706 39.000 0.046 0.000 0.987 116 F HN 0.216 nan 8.300 nan 0.000 0.475 117 D N -1.095 119.405 120.400 0.167 0.000 2.183 117 D HA -0.199 4.457 4.640 0.028 0.000 0.203 117 D C 1.939 178.253 176.300 0.023 0.000 0.969 117 D CA 1.174 55.218 54.000 0.073 0.000 0.842 117 D CB -0.735 40.161 40.800 0.160 0.000 0.957 117 D HN 0.415 nan 8.370 nan 0.000 0.484 118 Y N 1.343 121.622 120.300 -0.035 0.000 2.200 118 Y HA -0.158 4.408 4.550 0.027 0.000 0.290 118 Y C 2.133 177.982 175.900 -0.086 0.000 1.137 118 Y CA 0.923 58.998 58.100 -0.042 0.000 1.163 118 Y CB -0.390 38.063 38.460 -0.012 0.000 0.988 118 Y HN -0.084 nan 8.280 nan 0.000 0.518 119 L N -0.335 120.812 121.223 -0.128 0.000 2.046 119 L HA -0.166 4.190 4.340 0.028 0.000 0.208 119 L C 2.186 178.872 176.870 -0.306 0.000 1.077 119 L CA 2.540 57.244 54.840 -0.226 0.000 0.747 119 L CB -1.163 40.804 42.059 -0.152 0.000 0.896 119 L HN 0.245 nan 8.230 nan 0.000 0.432 120 T N -0.722 113.618 114.554 -0.356 0.000 2.684 120 T HA -0.251 4.115 4.350 0.028 0.000 0.267 120 T C 1.737 176.299 174.700 -0.230 0.000 1.036 120 T CA 1.764 63.675 62.100 -0.315 0.000 1.148 120 T CB -0.228 68.449 68.868 -0.319 0.000 0.863 120 T HN 0.503 nan 8.240 nan 0.000 0.436 121 E N 0.592 120.657 120.200 -0.225 0.000 2.051 121 E HA -0.156 4.210 4.350 0.028 0.000 0.192 121 E C 1.928 178.375 176.600 -0.254 0.000 0.991 121 E CA 0.921 57.198 56.400 -0.205 0.000 0.799 121 E CB 0.120 29.711 29.700 -0.181 0.000 0.748 121 E HN 0.173 nan 8.360 nan 0.000 0.449 122 K N -0.102 120.069 120.400 -0.381 0.000 2.418 122 K HA 0.008 4.345 4.320 0.028 0.000 0.195 122 K C 1.564 178.016 176.600 -0.248 0.000 1.035 122 K CA 0.668 56.743 56.287 -0.353 0.000 1.003 122 K CB 0.692 32.876 32.500 -0.527 0.000 0.793 122 K HN 0.155 nan 8.250 nan 0.000 0.494 123 V N -0.923 118.851 119.914 -0.232 0.000 0.516 123 V HA -0.360 3.776 4.120 0.028 0.000 0.092 123 V C 0.381 176.363 176.094 -0.188 0.000 2.243 123 V CA 2.034 64.220 62.300 -0.191 0.000 3.573 123 V CB -1.382 30.347 31.823 -0.157 0.000 0.862 123 V HN 0.500 nan 8.190 nan 0.000 0.902 124 A N -0.330 122.378 122.820 -0.187 0.000 2.520 124 A HA 0.811 5.148 4.320 0.028 0.000 0.298 124 A C -1.046 176.442 177.584 -0.160 0.000 1.051 124 A CA -0.492 51.436 52.037 -0.183 0.000 0.690 124 A CB 1.601 20.470 19.000 -0.218 0.000 1.281 124 A HN 0.570 nan 8.150 nan 0.000 0.402 125 L N 1.342 122.492 121.223 -0.122 0.000 2.387 125 L HA 0.605 4.962 4.340 0.028 0.000 0.266 125 L C 1.079 177.909 176.870 -0.066 0.000 1.059 125 L CA -0.782 54.020 54.840 -0.063 0.000 0.801 125 L CB 1.710 43.783 42.059 0.023 0.000 1.223 125 L HN 0.884 nan 8.230 nan 0.000 0.456 126 S N -0.895 114.789 115.700 -0.026 0.000 2.603 126 S HA 0.138 4.624 4.470 0.028 0.000 0.268 126 S C 0.648 175.258 174.600 0.017 0.000 1.317 126 S CA -0.629 57.557 58.200 -0.022 0.000 1.012 126 S CB 1.167 64.361 63.200 -0.011 0.000 0.926 126 S HN 0.677 nan 8.310 nan 0.000 0.539 127 E N 0.727 120.946 120.200 0.031 0.000 2.153 127 E HA -0.168 4.198 4.350 0.028 0.000 0.194 127 E C 1.838 178.485 176.600 0.080 0.000 0.988 127 E CA 0.989 57.464 56.400 0.126 0.000 0.811 127 E CB -0.118 29.677 29.700 0.158 0.000 0.746 127 E HN 0.744 nan 8.360 nan 0.000 0.466 128 K N 1.261 121.669 120.400 0.012 0.000 2.002 128 K HA -0.212 4.124 4.320 0.028 0.000 0.209 128 K C 2.099 178.704 176.600 0.008 0.000 1.048 128 K CA 1.522 57.796 56.287 -0.022 0.000 0.930 128 K CB 0.067 32.555 32.500 -0.020 0.000 0.714 128 K HN -0.012 nan 8.250 nan 0.000 0.438 129 E N -0.803 119.420 120.200 0.039 0.000 2.107 129 E HA -0.115 4.252 4.350 0.028 0.000 0.191 129 E C 1.553 178.208 176.600 0.091 0.000 0.982 129 E CA 1.360 57.797 56.400 0.061 0.000 0.809 129 E CB 0.195 29.948 29.700 0.087 0.000 0.756 129 E HN 0.305 nan 8.360 nan 0.000 0.459 130 T N 0.515 115.141 114.554 0.121 0.000 2.777 130 T HA -0.165 4.201 4.350 0.028 0.000 0.266 130 T C 1.792 176.652 174.700 0.267 0.000 1.040 130 T CA 1.284 63.491 62.100 0.178 0.000 1.141 130 T CB -0.203 68.769 68.868 0.173 0.000 0.868 130 T HN 0.172 nan 8.240 nan 0.000 0.444 131 R N 0.806 121.441 120.500 0.225 0.000 2.083 131 R HA -0.122 4.234 4.340 0.028 0.000 0.237 131 R C 2.738 179.168 176.300 0.218 0.000 1.137 131 R CA 1.887 58.049 56.100 0.104 0.000 0.951 131 R CB -0.584 29.490 30.300 -0.376 0.000 0.851 131 R HN 0.300 nan 8.270 nan 0.000 0.434 132 S N -0.029 115.730 115.700 0.097 0.000 2.368 132 S HA -0.112 4.375 4.470 0.028 0.000 0.225 132 S C 1.941 176.563 174.600 0.037 0.000 1.030 132 S CA 1.451 59.682 58.200 0.052 0.000 0.999 132 S CB -0.192 63.019 63.200 0.018 0.000 0.844 132 S HN 0.390 nan 8.310 nan 0.000 0.459 133 I N 1.078 121.689 120.570 0.069 0.000 2.202 133 I HA -0.143 4.043 4.170 0.028 0.000 0.242 133 I C 2.534 178.693 176.117 0.070 0.000 1.091 133 I CA 0.976 62.302 61.300 0.044 0.000 1.368 133 I CB -0.280 37.760 38.000 0.066 0.000 1.058 133 I HN 0.322 nan 8.210 nan 0.000 0.410 134 M N 0.062 119.780 119.600 0.197 0.000 2.159 134 M HA -0.187 4.310 4.480 0.028 0.000 0.263 134 M C 2.368 178.741 176.300 0.122 0.000 1.063 134 M CA 1.559 57.014 55.300 0.259 0.000 1.110 134 M CB -1.371 31.538 32.600 0.514 0.000 1.374 134 M HN 0.214 nan 8.290 nan 0.000 0.411 135 R N -0.138 120.415 120.500 0.089 0.000 2.080 135 R HA -0.126 4.231 4.340 0.028 0.000 0.236 135 R C 2.325 178.496 176.300 -0.216 0.000 1.137 135 R CA 2.117 58.055 56.100 -0.270 0.000 0.943 135 R CB -0.123 30.099 30.300 -0.131 0.000 0.846 135 R HN 0.242 nan 8.270 nan 0.000 0.431 136 S N 1.010 116.578 115.700 -0.220 0.000 2.359 136 S HA -0.170 4.316 4.470 0.028 0.000 0.224 136 S C 1.763 176.262 174.600 -0.169 0.000 1.035 136 S CA 1.365 59.328 58.200 -0.396 0.000 1.018 136 S CB -0.383 62.411 63.200 -0.677 0.000 0.876 136 S HN 0.308 nan 8.310 nan 0.000 0.448 137 L N 1.766 122.931 121.223 -0.096 0.000 1.989 137 L HA -0.033 4.324 4.340 0.028 0.000 0.211 137 L C 1.979 178.815 176.870 -0.056 0.000 1.071 137 L CA 1.729 56.541 54.840 -0.048 0.000 0.749 137 L CB -0.687 41.360 42.059 -0.020 0.000 0.890 137 L HN 0.296 nan 8.230 nan 0.000 0.431 138 L N -0.907 120.271 121.223 -0.074 0.000 2.141 138 L HA -0.175 4.181 4.340 0.028 0.000 0.209 138 L C 2.470 179.298 176.870 -0.069 0.000 1.094 138 L CA 1.118 55.907 54.840 -0.086 0.000 0.763 138 L CB -0.503 41.476 42.059 -0.133 0.000 0.908 138 L HN 0.367 nan 8.230 nan 0.000 0.437 139 E N 0.114 120.285 120.200 -0.049 0.000 2.072 139 E HA -0.198 4.168 4.350 0.028 0.000 0.191 139 E C 2.345 179.004 176.600 0.097 0.000 0.985 139 E CA 1.123 57.554 56.400 0.051 0.000 0.801 139 E CB -0.131 29.626 29.700 0.095 0.000 0.750 139 E HN 0.490 nan 8.360 nan 0.000 0.452 140 A N 0.742 123.588 122.820 0.042 0.000 1.902 140 A HA -0.152 4.185 4.320 0.028 0.000 0.217 140 A C 2.471 180.028 177.584 -0.045 0.000 1.181 140 A CA 1.214 53.193 52.037 -0.096 0.000 0.623 140 A CB -0.664 18.335 19.000 -0.001 0.000 0.818 140 A HN 0.124 nan 8.150 nan 0.000 0.443 141 V N -0.345 119.513 119.914 -0.095 0.000 2.343 141 V HA -0.214 3.923 4.120 0.028 0.000 0.247 141 V C 2.826 178.714 176.094 -0.343 0.000 1.051 141 V CA 2.303 64.443 62.300 -0.266 0.000 1.036 141 V CB -0.797 30.858 31.823 -0.280 0.000 0.654 141 V HN 0.681 nan 8.190 nan 0.000 0.451 142 S N -0.453 115.175 115.700 -0.120 0.000 2.370 142 S HA -0.240 4.246 4.470 0.028 0.000 0.226 142 S C 1.936 176.593 174.600 0.095 0.000 1.033 142 S CA 2.050 60.255 58.200 0.009 0.000 1.011 142 S CB -0.464 62.774 63.200 0.063 0.000 0.852 142 S HN 0.583 nan 8.310 nan 0.000 0.457 143 F N 2.141 122.071 119.950 -0.032 0.000 2.075 143 F HA 0.023 4.567 4.527 0.027 0.000 0.297 143 F C 1.857 177.669 175.800 0.020 0.000 1.113 143 F CA 1.531 59.530 58.000 -0.003 0.000 1.218 143 F CB -0.599 38.339 39.000 -0.103 0.000 0.984 143 F HN 0.187 nan 8.300 nan 0.000 0.472 144 L N -0.248 120.917 121.223 -0.098 0.000 2.013 144 L HA -0.311 4.045 4.340 0.028 0.000 0.212 144 L C 2.628 179.518 176.870 0.033 0.000 1.073 144 L CA 2.085 56.879 54.840 -0.077 0.000 0.753 144 L CB -1.244 40.886 42.059 0.118 0.000 0.890 144 L HN 0.306 nan 8.230 nan 0.000 0.432 145 H N -0.821 118.231 119.070 -0.030 0.000 2.353 145 H HA -0.111 4.461 4.556 0.027 0.000 0.300 145 H C 2.306 177.616 175.328 -0.029 0.000 1.090 145 H CA 0.688 56.734 56.048 -0.003 0.000 1.327 145 H CB 0.108 29.891 29.762 0.036 0.000 1.383 145 H HN 0.407 nan 8.280 nan 0.000 0.508 146 A N 0.967 123.830 122.820 0.071 0.000 2.019 146 A HA -0.138 4.199 4.320 0.028 0.000 0.219 146 A C 1.804 179.357 177.584 -0.051 0.000 1.164 146 A CA 1.214 53.258 52.037 0.012 0.000 0.644 146 A CB -0.135 18.876 19.000 0.018 0.000 0.805 146 A HN 0.449 nan 8.150 nan 0.000 0.449 147 N N 0.330 118.945 118.700 -0.141 0.000 2.268 147 N HA -0.011 4.746 4.740 0.028 0.000 0.204 147 N C -0.622 174.884 175.510 -0.006 0.000 1.124 147 N CA 0.028 52.995 53.050 -0.139 0.000 0.838 147 N CB 0.090 38.366 38.487 -0.351 0.000 0.994 147 N HN 0.330 nan 8.380 nan 0.000 0.489 148 N N 0.791 119.506 118.700 0.024 0.000 2.740 148 N HA -0.180 4.576 4.740 0.028 0.000 0.248 148 N C -0.869 174.683 175.510 0.069 0.000 1.062 148 N CA 0.827 53.913 53.050 0.060 0.000 0.704 148 N CB -1.446 37.090 38.487 0.082 0.000 0.968 148 N HN 0.414 nan 8.380 nan 0.000 0.547 149 I N 0.088 120.684 120.570 0.042 0.000 2.433 149 I HA 0.351 4.538 4.170 0.028 0.000 0.292 149 I C 0.241 176.452 176.117 0.155 0.000 1.001 149 I CA -0.945 60.357 61.300 0.003 0.000 1.119 149 I CB 2.030 39.995 38.000 -0.058 0.000 1.289 149 I HN -0.265 nan 8.210 nan 0.000 0.438 150 V N 5.156 125.143 119.914 0.121 0.000 2.384 150 V HA 0.181 4.317 4.120 0.028 0.000 0.287 150 V C 0.959 177.168 176.094 0.193 0.000 1.020 150 V CA -0.530 61.890 62.300 0.201 0.000 0.850 150 V CB 1.231 33.136 31.823 0.137 0.000 0.987 150 V HN 0.777 nan 8.190 nan 0.000 0.436 151 H N 5.189 124.332 119.070 0.123 0.000 2.326 151 H HA -0.006 4.567 4.556 0.027 0.000 0.301 151 H C 1.354 176.699 175.328 0.028 0.000 1.081 151 H CA 1.986 58.025 56.048 -0.015 0.000 1.334 151 H CB 0.336 30.012 29.762 -0.142 0.000 1.385 151 H HN 0.704 nan 8.280 nan 0.000 0.504 152 R N -0.292 120.355 120.500 0.246 0.000 3.963 152 R HA -0.185 4.171 4.340 0.028 0.000 0.394 152 R C -0.610 175.793 176.300 0.172 0.000 1.131 152 R CA 1.071 57.271 56.100 0.166 0.000 1.059 152 R CB -1.686 28.699 30.300 0.141 0.000 1.614 152 R HN 0.386 nan 8.270 nan 0.000 0.546 153 D N 0.035 120.636 120.400 0.335 0.000 3.279 153 D HA 0.191 4.848 4.640 0.028 0.000 0.336 153 D C -0.537 175.822 176.300 0.098 0.000 1.512 153 D CA -0.195 53.958 54.000 0.255 0.000 0.754 153 D CB 0.344 41.395 40.800 0.418 0.000 1.278 153 D HN 0.101 nan 8.370 nan 0.000 0.553 154 L N 1.980 123.172 121.223 -0.050 0.000 2.477 154 L HA 0.294 4.651 4.340 0.028 0.000 0.272 154 L C 0.453 177.145 176.870 -0.296 0.000 1.157 154 L CA 0.541 55.223 54.840 -0.263 0.000 0.889 154 L CB 0.265 42.202 42.059 -0.204 0.000 1.158 154 L HN 0.134 nan 8.230 nan 0.000 0.473 155 K N 2.271 122.447 120.400 -0.373 0.000 2.625 155 K HA 0.388 4.724 4.320 0.028 0.000 0.284 155 K C -2.788 173.665 176.600 -0.245 0.000 0.984 155 K CA -1.538 54.381 56.287 -0.613 0.000 0.865 155 K CB 1.202 33.077 32.500 -1.042 0.000 1.468 155 K HN -0.120 nan 8.250 nan 0.000 0.407 156 P HA -0.148 nan 4.420 nan 0.000 0.221 156 P C 0.163 177.526 177.300 0.105 0.000 1.145 156 P CA 1.241 64.400 63.100 0.100 0.000 0.795 156 P CB 0.162 32.029 31.700 0.277 0.000 0.775 157 E N -1.126 119.078 120.200 0.006 0.000 2.274 157 E HA -0.070 4.297 4.350 0.028 0.000 0.194 157 E C 1.051 177.623 176.600 -0.046 0.000 0.996 157 E CA 0.736 57.108 56.400 -0.045 0.000 0.840 157 E CB -0.526 29.051 29.700 -0.205 0.000 0.772 157 E HN 0.244 nan 8.360 nan 0.000 0.491 158 N N -0.080 118.576 118.700 -0.072 0.000 2.235 158 N HA 0.168 4.924 4.740 0.028 0.000 0.209 158 N C -0.600 174.874 175.510 -0.060 0.000 1.122 158 N CA 0.174 53.182 53.050 -0.069 0.000 0.845 158 N CB 0.756 39.193 38.487 -0.083 0.000 1.004 158 N HN 0.128 nan 8.380 nan 0.000 0.499 159 I N 1.296 121.848 120.570 -0.030 0.000 2.389 159 I HA 0.309 4.495 4.170 0.028 0.000 0.288 159 I C -0.453 175.676 176.117 0.020 0.000 0.999 159 I CA -0.576 60.719 61.300 -0.008 0.000 1.129 159 I CB 1.637 39.633 38.000 -0.007 0.000 1.288 159 I HN -0.311 nan 8.210 nan 0.000 0.444 160 L N 6.788 128.024 121.223 0.023 0.000 2.331 160 L HA 0.632 4.989 4.340 0.028 0.000 0.275 160 L C -0.626 176.254 176.870 0.018 0.000 1.022 160 L CA -0.707 54.147 54.840 0.023 0.000 0.812 160 L CB 1.731 43.802 42.059 0.019 0.000 1.257 160 L HN 0.417 nan 8.230 nan 0.000 0.435 161 L N 1.000 122.222 121.223 -0.002 0.000 2.354 161 L HA 0.505 4.862 4.340 0.028 0.000 0.269 161 L C -0.712 176.143 176.870 -0.025 0.000 1.005 161 L CA -0.807 54.012 54.840 -0.036 0.000 0.819 161 L CB 1.960 43.947 42.059 -0.121 0.000 1.311 161 L HN 0.608 nan 8.230 nan 0.000 0.423 162 D N -1.184 119.200 120.400 -0.027 0.000 2.564 162 D HA 0.184 4.841 4.640 0.028 0.000 0.273 162 D C 0.085 176.362 176.300 -0.039 0.000 1.192 162 D CA -0.552 53.437 54.000 -0.018 0.000 1.080 162 D CB 0.568 41.366 40.800 -0.003 0.000 1.160 162 D HN 0.500 nan 8.370 nan 0.000 0.607 163 D N -1.520 118.864 120.400 -0.026 0.000 2.224 163 D HA -0.060 4.596 4.640 0.028 0.000 0.205 163 D C 0.670 176.951 176.300 -0.032 0.000 0.965 163 D CA 0.908 54.891 54.000 -0.027 0.000 0.852 163 D CB -0.383 40.406 40.800 -0.017 0.000 0.947 163 D HN 0.401 nan 8.370 nan 0.000 0.494 164 N N 0.372 119.056 118.700 -0.027 0.000 2.383 164 N HA 0.080 4.836 4.740 0.028 0.000 0.192 164 N C -0.001 175.489 175.510 -0.034 0.000 1.141 164 N CA 0.047 53.084 53.050 -0.022 0.000 0.851 164 N CB 0.263 38.745 38.487 -0.009 0.000 0.976 164 N HN -0.108 nan 8.380 nan 0.000 0.465 165 M N -0.153 119.407 119.600 -0.067 0.000 2.818 165 M HA -0.183 4.314 4.480 0.028 0.000 0.204 165 M C -0.927 175.335 176.300 -0.063 0.000 0.552 165 M CA 0.885 56.116 55.300 -0.116 0.000 0.687 165 M CB -1.770 30.754 32.600 -0.127 0.000 2.512 165 M HN 0.254 nan 8.290 nan 0.000 0.563 166 Q N 0.941 120.734 119.800 -0.012 0.000 2.256 166 Q HA 0.694 5.050 4.340 0.028 0.000 0.254 166 Q C 0.263 176.307 176.000 0.073 0.000 0.916 166 Q CA -0.313 55.526 55.803 0.060 0.000 0.932 166 Q CB 1.488 30.289 28.738 0.104 0.000 1.207 166 Q HN 0.706 nan 8.270 nan 0.000 0.426 167 I N -0.842 119.793 120.570 0.108 0.000 2.499 167 I HA 0.534 4.720 4.170 0.028 0.000 0.296 167 I C -0.337 175.908 176.117 0.213 0.000 0.992 167 I CA -0.420 60.939 61.300 0.098 0.000 1.297 167 I CB 1.232 39.248 38.000 0.028 0.000 1.410 167 I HN 0.313 nan 8.210 nan 0.000 0.507 168 R N 4.807 125.389 120.500 0.137 0.000 2.502 168 R HA 0.440 4.796 4.340 0.028 0.000 0.298 168 R C -1.474 174.898 176.300 0.119 0.000 1.018 168 R CA -1.055 55.135 56.100 0.151 0.000 0.899 168 R CB 1.888 32.256 30.300 0.114 0.000 1.181 168 R HN 0.692 nan 8.270 nan 0.000 0.444 169 L N 3.171 124.483 121.223 0.149 0.000 2.455 169 L HA 0.218 4.574 4.340 0.028 0.000 0.272 169 L C -0.022 177.006 176.870 0.263 0.000 1.174 169 L CA 0.835 55.748 54.840 0.121 0.000 0.869 169 L CB 0.854 42.972 42.059 0.099 0.000 1.130 169 L HN 0.776 nan 8.230 nan 0.000 0.474 170 S N 2.312 118.109 115.700 0.161 0.000 2.874 170 S HA 0.544 5.031 4.470 0.028 0.000 0.318 170 S C -0.740 173.934 174.600 0.124 0.000 1.109 170 S CA -0.595 57.725 58.200 0.201 0.000 0.878 170 S CB 1.009 64.207 63.200 -0.004 0.000 1.307 170 S HN 0.701 nan 8.310 nan 0.000 0.592 171 D N 0.220 120.663 120.400 0.073 0.000 3.205 171 D HA -0.136 4.520 4.640 0.028 0.000 0.227 171 D C -1.051 175.129 176.300 -0.199 0.000 1.171 171 D CA 0.449 54.429 54.000 -0.033 0.000 0.929 171 D CB -0.972 39.790 40.800 -0.063 0.000 0.900 171 D HN 0.485 nan 8.370 nan 0.000 0.404 172 F N 0.055 119.895 119.950 -0.185 0.000 2.663 172 F HA 0.220 4.762 4.527 0.027 0.000 0.299 172 F C 2.295 177.954 175.800 -0.235 0.000 1.143 172 F CA 0.139 57.959 58.000 -0.300 0.000 1.387 172 F CB 0.458 39.361 39.000 -0.161 0.000 1.019 172 F HN 0.312 nan 8.300 nan 0.000 0.523 173 G N -0.500 108.190 108.800 -0.183 0.000 2.470 173 G HA2 -0.242 3.735 3.960 0.028 0.000 0.220 173 G HA3 -0.242 3.735 3.960 0.028 0.000 0.220 173 G C 1.235 175.949 174.900 -0.310 0.000 1.121 173 G CA 0.722 45.650 45.100 -0.286 0.000 0.766 173 G HN 0.300 nan 8.290 nan 0.000 0.553 174 F N 1.192 121.088 119.950 -0.091 0.000 2.721 174 F HA 0.350 4.894 4.527 0.028 0.000 0.301 174 F C 1.433 177.197 175.800 -0.060 0.000 1.096 174 F CA -1.188 56.777 58.000 -0.059 0.000 1.308 174 F CB 0.036 39.007 39.000 -0.047 0.000 1.086 174 F HN -0.145 nan 8.300 nan 0.000 0.587 175 S N 0.803 116.522 115.700 0.032 0.000 2.573 175 S HA 0.360 4.847 4.470 0.028 0.000 0.277 175 S C 0.094 174.725 174.600 0.052 0.000 1.346 175 S CA -0.202 58.010 58.200 0.019 0.000 1.034 175 S CB 0.622 63.854 63.200 0.054 0.000 0.879 175 S HN 0.432 nan 8.310 nan 0.000 0.528 176 C N 1.336 120.646 119.300 0.018 0.000 3.311 176 C HA 0.544 5.021 4.460 0.028 0.000 0.325 176 C C -0.867 174.069 174.990 -0.090 0.000 1.352 176 C CA -1.135 57.882 59.018 -0.002 0.000 1.308 176 C CB 0.474 28.251 27.740 0.062 0.000 1.619 176 C HN 0.853 nan 8.230 nan 0.000 0.469 177 H N 0.475 119.586 119.070 0.068 0.000 2.582 177 H HA 0.655 5.227 4.556 0.027 0.000 0.345 177 H C -0.843 174.498 175.328 0.021 0.000 1.104 177 H CA 0.174 56.252 56.048 0.049 0.000 1.390 177 H CB 1.663 31.454 29.762 0.048 0.000 1.461 177 H HN 0.660 nan 8.280 nan 0.000 0.551 178 L N 3.620 124.911 121.223 0.113 0.000 2.446 178 L HA 0.178 4.534 4.340 0.028 0.000 0.268 178 L C -0.290 176.601 176.870 0.034 0.000 0.975 178 L CA -0.578 54.287 54.840 0.042 0.000 0.848 178 L CB 1.322 43.377 42.059 -0.008 0.000 1.225 178 L HN 0.491 nan 8.230 nan 0.000 0.410 179 E N 5.330 125.544 120.200 0.023 0.000 2.465 179 E HA 0.116 4.482 4.350 0.028 0.000 0.260 179 E C -2.228 174.369 176.600 -0.004 0.000 0.980 179 E CA -1.340 55.066 56.400 0.010 0.000 0.927 179 E CB 0.190 29.889 29.700 -0.001 0.000 0.934 179 E HN 0.417 nan 8.360 nan 0.000 0.459 180 P HA 0.015 nan 4.420 nan 0.000 0.264 180 P C 0.800 178.093 177.300 -0.012 0.000 1.193 180 P CA 0.757 63.852 63.100 -0.009 0.000 0.763 180 P CB 0.591 32.290 31.700 -0.001 0.000 0.810 181 G N 1.860 110.650 108.800 -0.017 0.000 2.308 181 G HA2 -0.234 3.742 3.960 0.028 0.000 0.221 181 G HA3 -0.234 3.742 3.960 0.028 0.000 0.221 181 G C 0.306 175.190 174.900 -0.028 0.000 1.032 181 G CA -0.035 45.053 45.100 -0.019 0.000 0.623 181 G HN 0.607 nan 8.290 nan 0.000 0.506 182 E N 1.341 121.521 120.200 -0.032 0.000 2.374 182 E HA 0.594 4.961 4.350 0.028 0.000 0.260 182 E C 0.239 176.798 176.600 -0.068 0.000 1.101 182 E CA -0.088 56.285 56.400 -0.045 0.000 0.907 182 E CB 0.452 30.129 29.700 -0.039 0.000 1.014 182 E HN 0.214 nan 8.360 nan 0.000 0.427 183 K N 2.359 122.703 120.400 -0.093 0.000 2.385 183 K HA 0.464 4.801 4.320 0.028 0.000 0.248 183 K C -0.767 175.693 176.600 -0.233 0.000 0.955 183 K CA -0.745 55.453 56.287 -0.148 0.000 0.816 183 K CB 1.475 33.910 32.500 -0.108 0.000 1.250 183 K HN 0.474 nan 8.250 nan 0.000 0.434 184 L N 1.187 122.129 121.223 -0.467 0.000 2.332 184 L HA 0.534 4.891 4.340 0.028 0.000 0.269 184 L C 1.289 177.744 176.870 -0.691 0.000 1.016 184 L CA -0.597 53.864 54.840 -0.632 0.000 0.809 184 L CB 1.334 42.865 42.059 -0.881 0.000 1.280 184 L HN 0.548 nan 8.230 nan 0.000 0.447 185 R N -0.922 119.368 120.500 -0.351 0.000 2.635 185 R HA 0.118 4.474 4.340 0.028 0.000 0.241 185 R C -0.072 176.295 176.300 0.112 0.000 0.941 185 R CA -0.345 55.723 56.100 -0.054 0.000 1.014 185 R CB 0.714 30.994 30.300 -0.032 0.000 1.517 185 R HN 0.580 nan 8.270 nan 0.000 0.594 186 E N 2.407 122.652 120.200 0.075 0.000 2.558 186 E HA -0.075 4.292 4.350 0.028 0.000 0.255 186 E C -0.902 175.768 176.600 0.117 0.000 0.968 186 E CA -0.031 56.420 56.400 0.085 0.000 0.939 186 E CB 0.558 30.294 29.700 0.060 0.000 0.921 186 E HN -0.077 nan 8.360 nan 0.000 0.477 187 L N 7.156 128.382 121.223 0.005 0.000 2.325 187 L HA 0.221 4.578 4.340 0.028 0.000 0.284 187 L C -0.789 175.971 176.870 -0.183 0.000 1.089 187 L CA -0.026 54.762 54.840 -0.087 0.000 0.836 187 L CB -0.272 41.733 42.059 -0.090 0.000 1.184 187 L HN 0.660 nan 8.230 nan 0.000 0.444 188 C N 2.261 121.373 119.300 -0.313 0.000 3.239 188 C HA 1.027 5.503 4.460 0.028 0.000 0.317 188 C C 0.194 174.788 174.990 -0.661 0.000 1.310 188 C CA -0.308 58.305 59.018 -0.675 0.000 1.371 188 C CB 1.000 28.133 27.740 -1.013 0.000 1.714 188 C HN 1.518 nan 8.230 nan 0.000 0.473 189 G N 0.897 109.191 108.800 -0.844 0.000 2.462 189 G HA2 0.363 4.339 3.960 0.028 0.000 0.685 189 G HA3 0.363 4.339 3.960 0.028 0.000 0.685 189 G C -0.806 174.034 174.900 -0.101 0.000 1.295 189 G CA -0.318 44.593 45.100 -0.316 0.000 0.941 189 G HN 1.371 nan 8.290 nan 0.000 0.554 190 T N 2.678 117.261 114.554 0.049 0.000 2.780 190 T HA 0.504 4.871 4.350 0.028 0.000 0.294 190 T C -1.121 173.666 174.700 0.145 0.000 0.949 190 T CA -0.431 61.749 62.100 0.133 0.000 1.074 190 T CB 1.752 70.747 68.868 0.212 0.000 0.910 190 T HN 0.335 nan 8.240 nan 0.000 0.501 191 P HA -0.118 nan 4.420 nan 0.000 0.216 191 P C 1.774 179.104 177.300 0.050 0.000 1.154 191 P CA 0.927 64.045 63.100 0.030 0.000 0.865 191 P CB -0.058 31.652 31.700 0.017 0.000 0.789 192 G N -2.289 106.573 108.800 0.103 0.000 2.470 192 G HA2 -0.229 3.747 3.960 0.028 0.000 0.220 192 G HA3 -0.229 3.747 3.960 0.028 0.000 0.220 192 G C 0.798 175.630 174.900 -0.113 0.000 1.121 192 G CA 0.505 45.612 45.100 0.011 0.000 0.766 192 G HN 0.300 nan 8.290 nan 0.000 0.553 193 Y N -0.127 120.261 120.300 0.146 0.000 2.458 193 Y HA 0.412 4.978 4.550 0.028 0.000 0.256 193 Y C 1.150 177.152 175.900 0.171 0.000 1.159 193 Y CA -0.668 57.542 58.100 0.182 0.000 1.261 193 Y CB 0.299 38.832 38.460 0.122 0.000 1.119 193 Y HN -0.061 nan 8.280 nan 0.000 0.524 194 L N 1.039 122.332 121.223 0.117 0.000 2.410 194 L HA 0.280 4.637 4.340 0.028 0.000 0.273 194 L C 0.751 177.404 176.870 -0.361 0.000 1.152 194 L CA -0.634 54.141 54.840 -0.108 0.000 0.855 194 L CB 0.454 42.396 42.059 -0.195 0.000 1.129 194 L HN 0.109 nan 8.230 nan 0.000 0.463 195 A N 5.573 128.059 122.820 -0.558 0.000 2.425 195 A HA 0.303 4.639 4.320 0.028 0.000 0.242 195 A C -1.552 175.444 177.584 -0.981 0.000 1.077 195 A CA -1.073 50.276 52.037 -1.147 0.000 0.781 195 A CB -0.022 18.614 19.000 -0.605 0.000 1.020 195 A HN 0.618 nan 8.150 nan 0.000 0.494 196 P HA -0.201 nan 4.420 nan 0.000 0.216 196 P C 1.273 178.271 177.300 -0.503 0.000 1.150 196 P CA 1.640 64.315 63.100 -0.708 0.000 0.837 196 P CB 0.041 31.366 31.700 -0.625 0.000 0.786 197 E N 0.242 120.185 120.200 -0.428 0.000 2.204 197 E HA -0.150 4.216 4.350 0.028 0.000 0.195 197 E C 1.891 178.237 176.600 -0.423 0.000 0.990 197 E CA 1.141 57.328 56.400 -0.356 0.000 0.821 197 E CB -1.163 28.522 29.700 -0.024 0.000 0.750 197 E HN 0.302 nan 8.360 nan 0.000 0.477 198 I N 0.940 121.246 120.570 -0.441 0.000 2.286 198 I HA -0.218 3.968 4.170 0.028 0.000 0.245 198 I C 2.670 178.584 176.117 -0.338 0.000 1.104 198 I CA 0.784 61.818 61.300 -0.444 0.000 1.397 198 I CB -0.283 37.337 38.000 -0.634 0.000 1.072 198 I HN 0.013 nan 8.210 nan 0.000 0.417 199 L N 0.321 121.327 121.223 -0.362 0.000 2.005 199 L HA -0.203 4.154 4.340 0.028 0.000 0.207 199 L C 2.894 179.595 176.870 -0.282 0.000 1.072 199 L CA 1.257 55.922 54.840 -0.292 0.000 0.744 199 L CB -0.768 41.113 42.059 -0.296 0.000 0.895 199 L HN 0.018 nan 8.230 nan 0.000 0.433 200 K N -0.699 119.479 120.400 -0.370 0.000 2.074 200 K HA -0.264 4.073 4.320 0.028 0.000 0.209 200 K C 2.123 178.493 176.600 -0.384 0.000 1.048 200 K CA 1.630 57.685 56.287 -0.387 0.000 0.926 200 K CB -1.386 30.790 32.500 -0.540 0.000 0.713 200 K HN 0.603 nan 8.250 nan 0.000 0.444 201 C N 0.391 119.395 119.300 -0.492 0.000 2.446 201 C HA -0.024 4.452 4.460 0.028 0.000 0.277 201 C C 2.748 177.690 174.990 -0.079 0.000 1.275 201 C CA 1.426 60.316 59.018 -0.213 0.000 1.727 201 C CB -1.019 26.668 27.740 -0.087 0.000 2.010 201 C HN 0.584 nan 8.230 nan 0.000 0.486 202 S N -0.096 115.539 115.700 -0.108 0.000 2.470 202 S HA 0.089 4.575 4.470 0.028 0.000 0.225 202 S C 1.694 176.252 174.600 -0.071 0.000 1.006 202 S CA 1.070 59.227 58.200 -0.072 0.000 0.934 202 S CB -0.189 62.959 63.200 -0.088 0.000 0.778 202 S HN 0.647 nan 8.310 nan 0.000 0.517 203 M N 0.414 119.960 119.600 -0.091 0.000 2.545 203 M HA 0.148 4.645 4.480 0.028 0.000 0.264 203 M C -0.187 176.083 176.300 -0.050 0.000 1.155 203 M CA 0.598 55.854 55.300 -0.074 0.000 1.162 203 M CB 0.463 33.007 32.600 -0.092 0.000 1.330 203 M HN -0.002 nan 8.290 nan 0.000 0.479 204 D N 0.237 120.613 120.400 -0.040 0.000 2.462 204 D HA 0.111 4.768 4.640 0.028 0.000 0.245 204 D C 0.275 176.591 176.300 0.027 0.000 1.122 204 D CA -0.015 53.983 54.000 -0.003 0.000 0.864 204 D CB 1.446 42.255 40.800 0.014 0.000 1.098 204 D HN 0.020 nan 8.370 nan 0.000 0.541 205 E N 1.648 121.857 120.200 0.015 0.000 2.209 205 E HA -0.192 4.175 4.350 0.028 0.000 0.196 205 E C 1.506 178.124 176.600 0.031 0.000 0.993 205 E CA 2.012 58.423 56.400 0.019 0.000 0.819 205 E CB 0.142 29.844 29.700 0.003 0.000 0.745 205 E HN 0.554 nan 8.360 nan 0.000 0.477 206 T N -2.007 112.565 114.554 0.030 0.000 3.035 206 T HA -0.142 4.225 4.350 0.028 0.000 0.268 206 T C 0.983 175.698 174.700 0.025 0.000 1.109 206 T CA 0.304 62.414 62.100 0.017 0.000 1.119 206 T CB -0.420 68.451 68.868 0.004 0.000 0.900 206 T HN 0.222 nan 8.240 nan 0.000 0.503 207 H N 3.521 122.576 119.070 -0.025 0.000 2.964 207 H HA 0.107 4.680 4.556 0.028 0.000 0.328 207 H C -1.346 173.971 175.328 -0.020 0.000 1.030 207 H CA -1.480 54.554 56.048 -0.023 0.000 1.445 207 H CB 1.456 31.202 29.762 -0.027 0.000 1.449 207 H HN 0.081 nan 8.280 nan 0.000 0.581 208 P HA -0.013 nan 4.420 nan 0.000 0.223 208 P C 0.438 177.734 177.300 -0.006 0.000 1.144 208 P CA 1.341 64.348 63.100 -0.154 0.000 0.783 208 P CB 0.404 31.970 31.700 -0.224 0.000 0.771 209 G N -0.232 108.689 108.800 0.201 0.000 2.462 209 G HA2 0.075 4.051 3.960 0.028 0.000 0.685 209 G HA3 0.075 4.051 3.960 0.028 0.000 0.685 209 G C -1.406 173.610 174.900 0.194 0.000 1.295 209 G CA -0.545 44.647 45.100 0.154 0.000 0.941 209 G HN 0.314 nan 8.290 nan 0.000 0.554 210 Y N -1.390 118.937 120.300 0.045 0.000 2.602 210 Y HA 0.927 5.493 4.550 0.027 0.000 0.342 210 Y C 0.649 176.549 175.900 -0.000 0.000 1.029 210 Y CA -0.395 57.718 58.100 0.022 0.000 1.080 210 Y CB 1.291 39.740 38.460 -0.018 0.000 1.284 210 Y HN 1.404 nan 8.280 nan 0.000 0.485 211 G N 0.488 109.399 108.800 0.185 0.000 3.257 211 G HA2 0.282 4.259 3.960 0.028 0.000 0.205 211 G HA3 0.282 4.259 3.960 0.028 0.000 0.205 211 G C -0.375 174.591 174.900 0.109 0.000 1.234 211 G CA -0.812 44.329 45.100 0.069 0.000 0.918 211 G HN 0.767 nan 8.290 nan 0.000 0.602 212 K N 0.001 120.373 120.400 -0.046 0.000 2.365 212 K HA 0.051 4.388 4.320 0.028 0.000 0.199 212 K C 1.507 178.100 176.600 -0.011 0.000 1.045 212 K CA 1.418 57.579 56.287 -0.209 0.000 0.962 212 K CB 0.088 32.112 32.500 -0.792 0.000 0.759 212 K HN 0.304 nan 8.250 nan 0.000 0.469 213 E N 1.618 121.859 120.200 0.068 0.000 2.265 213 E HA -0.151 4.216 4.350 0.028 0.000 0.196 213 E C 2.036 178.748 176.600 0.186 0.000 0.996 213 E CA 1.282 57.768 56.400 0.143 0.000 0.832 213 E CB -0.382 29.392 29.700 0.123 0.000 0.756 213 E HN 0.386 nan 8.360 nan 0.000 0.491 214 V N -0.717 119.290 119.914 0.155 0.000 2.490 214 V HA -0.235 3.902 4.120 0.028 0.000 0.250 214 V C 1.420 177.626 176.094 0.187 0.000 1.061 214 V CA 1.949 64.314 62.300 0.108 0.000 1.064 214 V CB -0.322 31.469 31.823 -0.053 0.000 0.670 214 V HN 0.001 nan 8.190 nan 0.000 0.461 215 D N 0.629 121.163 120.400 0.224 0.000 2.178 215 D HA -0.036 4.620 4.640 0.028 0.000 0.202 215 D C 2.009 178.426 176.300 0.195 0.000 0.974 215 D CA 1.539 55.670 54.000 0.218 0.000 0.841 215 D CB -0.146 40.831 40.800 0.295 0.000 0.953 215 D HN 0.494 nan 8.370 nan 0.000 0.478 216 L N -0.197 121.164 121.223 0.230 0.000 2.240 216 L HA -0.023 4.333 4.340 0.028 0.000 0.211 216 L C 2.290 179.272 176.870 0.187 0.000 1.106 216 L CA 0.396 55.346 54.840 0.184 0.000 0.793 216 L CB -0.085 42.088 42.059 0.189 0.000 0.927 216 L HN 0.189 nan 8.230 nan 0.000 0.446 217 W N 1.095 122.434 121.300 0.065 0.000 2.381 217 W HA -0.188 4.488 4.660 0.027 0.000 0.301 217 W C 2.330 178.890 176.519 0.069 0.000 1.205 217 W CA 1.662 59.035 57.345 0.046 0.000 1.285 217 W CB -0.122 29.346 29.460 0.013 0.000 1.133 217 W HN 0.187 nan 8.180 nan 0.000 0.521 218 A N 0.349 123.371 122.820 0.336 0.000 1.933 218 A HA -0.241 4.095 4.320 0.028 0.000 0.218 218 A C 2.156 179.848 177.584 0.180 0.000 1.175 218 A CA 1.987 54.206 52.037 0.303 0.000 0.628 218 A CB -1.477 17.675 19.000 0.254 0.000 0.814 218 A HN 0.361 nan 8.150 nan 0.000 0.444 219 C N -1.080 118.282 119.300 0.102 0.000 2.429 219 C HA -0.016 4.460 4.460 0.028 0.000 0.277 219 C C 3.006 178.012 174.990 0.027 0.000 1.262 219 C CA 0.667 59.723 59.018 0.064 0.000 1.733 219 C CB -1.628 26.146 27.740 0.056 0.000 2.010 219 C HN 0.712 nan 8.230 nan 0.000 0.483 220 G N 0.242 109.001 108.800 -0.068 0.000 2.418 220 G HA2 -0.161 3.815 3.960 0.028 0.000 0.217 220 G HA3 -0.161 3.815 3.960 0.028 0.000 0.217 220 G C 1.648 176.438 174.900 -0.184 0.000 1.158 220 G CA 1.373 46.360 45.100 -0.188 0.000 0.771 220 G HN 0.410 nan 8.290 nan 0.000 0.545 221 V N 1.044 120.843 119.914 -0.192 0.000 2.358 221 V HA -0.134 4.003 4.120 0.028 0.000 0.246 221 V C 2.769 178.928 176.094 0.109 0.000 1.047 221 V CA 1.490 63.713 62.300 -0.128 0.000 1.035 221 V CB -0.407 31.340 31.823 -0.125 0.000 0.658 221 V HN 0.379 nan 8.190 nan 0.000 0.452 222 I N -0.471 120.235 120.570 0.225 0.000 2.142 222 I HA -0.257 3.929 4.170 0.028 0.000 0.240 222 I C 2.433 178.663 176.117 0.188 0.000 1.078 222 I CA 1.484 62.940 61.300 0.260 0.000 1.343 222 I CB -0.478 37.635 38.000 0.188 0.000 1.046 222 I HN 0.296 nan 8.210 nan 0.000 0.405 223 L N 0.493 121.796 121.223 0.133 0.000 2.013 223 L HA -0.286 4.070 4.340 0.028 0.000 0.212 223 L C 2.323 179.296 176.870 0.171 0.000 1.073 223 L CA 1.949 56.852 54.840 0.104 0.000 0.753 223 L CB -0.958 41.117 42.059 0.026 0.000 0.890 223 L HN 0.178 nan 8.230 nan 0.000 0.432 224 F N 0.116 120.107 119.950 0.068 0.000 2.069 224 F HA -0.246 4.298 4.527 0.027 0.000 0.298 224 F C 2.384 178.306 175.800 0.204 0.000 1.113 224 F CA 2.344 60.476 58.000 0.220 0.000 1.214 224 F CB -0.856 38.141 39.000 -0.004 0.000 0.978 224 F HN 0.119 nan 8.300 nan 0.000 0.474 225 T N 1.547 116.360 114.554 0.432 0.000 2.788 225 T HA -0.179 4.188 4.350 0.028 0.000 0.268 225 T C 2.188 176.957 174.700 0.116 0.000 1.044 225 T CA 1.692 63.962 62.100 0.284 0.000 1.139 225 T CB -0.553 68.465 68.868 0.251 0.000 0.867 225 T HN 0.239 nan 8.240 nan 0.000 0.454 226 L N 0.146 121.427 121.223 0.097 0.000 2.046 226 L HA -0.046 4.310 4.340 0.028 0.000 0.208 226 L C 2.423 179.249 176.870 -0.073 0.000 1.077 226 L CA 1.195 56.053 54.840 0.030 0.000 0.747 226 L CB -0.560 41.540 42.059 0.068 0.000 0.896 226 L HN 0.263 nan 8.230 nan 0.000 0.432 227 L N -0.795 120.342 121.223 -0.144 0.000 2.068 227 L HA -0.042 4.314 4.340 0.028 0.000 0.204 227 L C 2.758 179.270 176.870 -0.597 0.000 1.076 227 L CA 0.977 55.595 54.840 -0.370 0.000 0.753 227 L CB -0.582 41.200 42.059 -0.462 0.000 0.910 227 L HN 0.159 nan 8.230 nan 0.000 0.439 228 A N -0.550 121.907 122.820 -0.604 0.000 1.970 228 A HA 0.185 4.521 4.320 0.028 0.000 0.216 228 A C 1.896 179.328 177.584 -0.253 0.000 1.170 228 A CA 1.081 52.775 52.037 -0.572 0.000 0.645 228 A CB -0.531 18.308 19.000 -0.267 0.000 0.816 228 A HN 0.524 nan 8.150 nan 0.000 0.447 229 G N -1.089 107.627 108.800 -0.140 0.000 2.159 229 G HA2 -0.163 3.814 3.960 0.028 0.000 0.256 229 G HA3 -0.163 3.814 3.960 0.028 0.000 0.256 229 G C 0.298 175.169 174.900 -0.050 0.000 0.977 229 G CA 1.028 46.065 45.100 -0.106 0.000 0.652 229 G HN 1.920 nan 8.290 nan 0.000 0.531 230 S N -0.740 114.984 115.700 0.040 0.000 2.556 230 S HA 0.853 5.340 4.470 0.028 0.000 0.271 230 S C -3.120 171.599 174.600 0.199 0.000 1.135 230 S CA -0.997 57.246 58.200 0.072 0.000 0.858 230 S CB 3.541 66.768 63.200 0.046 0.000 1.114 230 S HN 0.264 nan 8.310 nan 0.000 0.468 231 P HA 0.374 nan 4.420 nan 0.000 0.276 231 P C -2.042 175.127 177.300 -0.219 0.000 1.244 231 P CA -1.639 61.462 63.100 0.002 0.000 0.801 231 P CB 0.310 31.999 31.700 -0.019 0.000 1.006 232 P HA 0.002 nan 4.420 nan 0.000 0.221 232 P C -0.270 176.442 177.300 -0.981 0.000 1.150 232 P CA 1.286 63.436 63.100 -1.582 0.000 0.800 232 P CB 0.066 30.292 31.700 -2.457 0.000 0.787 233 F N -0.965 118.869 119.950 -0.193 0.000 2.507 233 F HA 0.561 5.104 4.527 0.027 0.000 0.328 233 F C -0.273 175.598 175.800 0.119 0.000 1.136 233 F CA -0.872 57.114 58.000 -0.024 0.000 0.930 233 F CB 1.147 40.129 39.000 -0.030 0.000 1.166 233 F HN -0.111 nan 8.300 nan 0.000 0.436 234 W N 4.491 125.871 121.300 0.134 0.000 3.419 234 W HA 0.545 5.221 4.660 0.027 0.000 0.298 234 W C -2.222 174.386 176.519 0.149 0.000 1.260 234 W CA -0.411 56.998 57.345 0.107 0.000 1.199 234 W CB 1.164 30.656 29.460 0.054 0.000 1.349 234 W HN 0.615 nan 8.180 nan 0.000 0.557 235 H N 2.412 120.690 119.070 -1.319 0.000 3.079 235 H HA 0.332 4.904 4.556 0.027 0.000 0.356 235 H C 0.971 175.303 175.328 -1.661 0.000 1.221 235 H CA 0.443 55.748 56.048 -1.238 0.000 1.185 235 H CB 1.933 31.393 29.762 -0.505 0.000 1.882 235 H HN 0.748 nan 8.280 nan 0.000 0.543 236 R N 3.068 122.850 120.500 -1.196 0.000 2.096 236 R HA -0.067 4.289 4.340 0.028 0.000 0.240 236 R C 0.944 177.150 176.300 -0.157 0.000 1.139 236 R CA 1.745 57.573 56.100 -0.454 0.000 0.952 236 R CB -0.765 29.425 30.300 -0.184 0.000 0.854 236 R HN 0.550 nan 8.270 nan 0.000 0.436 237 R N 1.027 121.580 120.500 0.089 0.000 2.196 237 R HA 0.136 4.492 4.340 0.028 0.000 0.340 237 R C 0.957 177.175 176.300 -0.136 0.000 1.043 237 R CA -0.261 55.826 56.100 -0.021 0.000 0.883 237 R CB 1.291 31.563 30.300 -0.047 0.000 1.078 237 R HN 0.568 nan 8.270 nan 0.000 0.462 238 Q N 3.207 122.932 119.800 -0.126 0.000 2.152 238 Q HA -0.227 4.130 4.340 0.028 0.000 0.206 238 Q C 1.635 177.550 176.000 -0.141 0.000 0.985 238 Q CA 1.675 57.403 55.803 -0.126 0.000 0.863 238 Q CB 0.100 28.795 28.738 -0.073 0.000 0.904 238 Q HN 0.746 nan 8.270 nan 0.000 0.422 239 I N 0.171 120.655 120.570 -0.143 0.000 2.286 239 I HA -0.273 3.914 4.170 0.028 0.000 0.248 239 I C 1.860 177.860 176.117 -0.195 0.000 1.115 239 I CA 0.810 62.022 61.300 -0.148 0.000 1.392 239 I CB 0.103 38.028 38.000 -0.124 0.000 1.065 239 I HN 0.255 nan 8.210 nan 0.000 0.418 240 L N -0.367 120.680 121.223 -0.293 0.000 2.240 240 L HA -0.145 4.211 4.340 0.028 0.000 0.211 240 L C 2.477 179.184 176.870 -0.272 0.000 1.106 240 L CA 0.780 55.389 54.840 -0.385 0.000 0.793 240 L CB -0.424 41.145 42.059 -0.817 0.000 0.927 240 L HN 0.373 nan 8.230 nan 0.000 0.446 241 M N 0.080 119.554 119.600 -0.210 0.000 2.175 241 M HA -0.191 4.306 4.480 0.028 0.000 0.264 241 M C 2.176 178.398 176.300 -0.129 0.000 1.063 241 M CA 1.688 56.921 55.300 -0.111 0.000 1.119 241 M CB 0.031 32.567 32.600 -0.107 0.000 1.377 241 M HN 0.223 nan 8.290 nan 0.000 0.415 242 L N -0.727 120.402 121.223 -0.157 0.000 2.083 242 L HA -0.223 4.134 4.340 0.028 0.000 0.209 242 L C 2.666 179.426 176.870 -0.183 0.000 1.083 242 L CA 1.323 56.056 54.840 -0.177 0.000 0.752 242 L CB -0.857 41.106 42.059 -0.159 0.000 0.899 242 L HN 0.376 nan 8.230 nan 0.000 0.433 243 R N 0.349 120.759 120.500 -0.151 0.000 2.090 243 R HA -0.074 4.282 4.340 0.028 0.000 0.228 243 R C 2.358 178.594 176.300 -0.107 0.000 1.110 243 R CA 0.995 57.019 56.100 -0.126 0.000 0.973 243 R CB -0.053 30.185 30.300 -0.103 0.000 0.869 243 R HN 0.299 nan 8.270 nan 0.000 0.440 244 M N -0.019 119.535 119.600 -0.076 0.000 2.159 244 M HA -0.155 4.342 4.480 0.028 0.000 0.263 244 M C 2.070 178.277 176.300 -0.155 0.000 1.063 244 M CA 1.560 56.874 55.300 0.022 0.000 1.110 244 M CB -0.209 32.497 32.600 0.177 0.000 1.374 244 M HN 0.141 nan 8.290 nan 0.000 0.411 245 I N 0.018 120.319 120.570 -0.448 0.000 2.163 245 I HA -0.279 3.908 4.170 0.028 0.000 0.240 245 I C 2.536 178.361 176.117 -0.486 0.000 1.081 245 I CA 1.461 62.266 61.300 -0.825 0.000 1.353 245 I CB -0.272 37.337 38.000 -0.651 0.000 1.054 245 I HN 0.283 nan 8.210 nan 0.000 0.407 246 M N -0.214 119.183 119.600 -0.337 0.000 2.213 246 M HA -0.171 4.325 4.480 0.028 0.000 0.263 246 M C 1.717 177.929 176.300 -0.147 0.000 1.062 246 M CA 1.526 56.669 55.300 -0.262 0.000 1.105 246 M CB -0.158 32.314 32.600 -0.213 0.000 1.385 246 M HN 0.174 nan 8.290 nan 0.000 0.417 247 E N -0.397 119.753 120.200 -0.083 0.000 2.479 247 E HA 0.094 4.461 4.350 0.028 0.000 0.193 247 E C 0.970 177.621 176.600 0.086 0.000 1.049 247 E CA 0.533 56.931 56.400 -0.005 0.000 0.870 247 E CB 0.210 29.908 29.700 -0.003 0.000 0.944 247 E HN 0.609 nan 8.360 nan 0.000 0.492 248 G N 2.658 111.547 108.800 0.148 0.000 2.295 248 G HA2 -0.253 3.724 3.960 0.028 0.000 0.287 248 G HA3 -0.253 3.724 3.960 0.028 0.000 0.287 248 G C 0.048 175.252 174.900 0.506 0.000 1.055 248 G CA 0.099 45.468 45.100 0.449 0.000 0.922 248 G HN 0.075 nan 8.290 nan 0.000 0.503 249 Q N -0.415 119.640 119.800 0.425 0.000 2.389 249 Q HA 0.502 4.859 4.340 0.028 0.000 0.244 249 Q C 0.052 176.243 176.000 0.318 0.000 1.056 249 Q CA -0.133 55.819 55.803 0.249 0.000 0.908 249 Q CB 0.348 29.166 28.738 0.133 0.000 1.273 249 Q HN 0.851 nan 8.270 nan 0.000 0.471 250 Y N -1.944 118.303 120.300 -0.088 0.000 2.615 250 Y HA 0.762 5.328 4.550 0.028 0.000 0.341 250 Y C -0.739 174.933 175.900 -0.379 0.000 1.089 250 Y CA -1.175 56.679 58.100 -0.409 0.000 1.049 250 Y CB 0.673 38.574 38.460 -0.931 0.000 1.296 250 Y HN 0.288 nan 8.280 nan 0.000 0.470 251 Q N 0.919 120.522 119.800 -0.328 0.000 2.379 251 Q HA 0.669 5.026 4.340 0.028 0.000 0.278 251 Q C -2.278 173.526 176.000 -0.327 0.000 1.068 251 Q CA -0.814 54.763 55.803 -0.377 0.000 0.816 251 Q CB 1.860 30.503 28.738 -0.159 0.000 1.387 251 Q HN 0.670 nan 8.270 nan 0.000 0.413 252 F N 2.000 121.790 119.950 -0.267 0.000 2.541 252 F HA 0.418 4.962 4.527 0.027 0.000 0.351 252 F C 1.251 177.014 175.800 -0.062 0.000 1.209 252 F CA -0.600 57.039 58.000 -0.601 0.000 1.277 252 F CB 0.997 39.590 39.000 -0.678 0.000 1.632 252 F HN 0.501 nan 8.300 nan 0.000 0.619 253 S N 0.934 116.816 115.700 0.303 0.000 2.575 253 S HA -0.057 4.430 4.470 0.028 0.000 0.295 253 S C 1.711 176.490 174.600 0.299 0.000 1.267 253 S CA 0.013 58.381 58.200 0.281 0.000 1.074 253 S CB 0.526 63.889 63.200 0.271 0.000 0.829 253 S HN 0.640 nan 8.310 nan 0.000 0.497 254 S N 6.244 122.051 115.700 0.177 0.000 2.381 254 S HA -0.127 4.359 4.470 0.028 0.000 0.230 254 S C -0.523 174.135 174.600 0.097 0.000 1.052 254 S CA 1.953 60.229 58.200 0.127 0.000 1.068 254 S CB -0.983 62.264 63.200 0.078 0.000 0.918 254 S HN 0.814 nan 8.310 nan 0.000 0.448 255 P HA 0.008 nan 4.420 nan 0.000 0.215 255 P C 1.234 178.523 177.300 -0.019 0.000 1.157 255 P CA 1.996 65.109 63.100 0.022 0.000 0.859 255 P CB -0.222 31.486 31.700 0.013 0.000 0.786 256 E N -1.119 119.056 120.200 -0.040 0.000 2.318 256 E HA -0.046 4.320 4.350 0.028 0.000 0.193 256 E C 1.410 177.783 176.600 -0.378 0.000 0.998 256 E CA 0.388 56.654 56.400 -0.223 0.000 0.859 256 E CB -1.408 28.110 29.700 -0.303 0.000 0.812 256 E HN 0.394 nan 8.360 nan 0.000 0.492 257 W N 0.128 121.395 121.300 -0.055 0.000 3.239 257 W HA 0.290 4.966 4.660 0.027 0.000 0.348 257 W C 2.244 178.712 176.519 -0.085 0.000 1.183 257 W CA 0.351 57.646 57.345 -0.084 0.000 1.819 257 W CB 0.212 29.662 29.460 -0.017 0.000 1.091 257 W HN 0.467 nan 8.180 nan 0.000 0.629 258 D N 0.588 121.037 120.400 0.080 0.000 2.108 258 D HA -0.221 4.435 4.640 0.028 0.000 0.190 258 D C 1.316 177.622 176.300 0.009 0.000 0.995 258 D CA 2.028 56.052 54.000 0.041 0.000 0.834 258 D CB -0.544 40.262 40.800 0.010 0.000 0.967 258 D HN 0.138 nan 8.370 nan 0.000 0.446 259 D N -0.255 120.128 120.400 -0.027 0.000 2.328 259 D HA 0.033 4.690 4.640 0.028 0.000 0.221 259 D C 0.238 176.516 176.300 -0.038 0.000 1.072 259 D CA -0.090 53.889 54.000 -0.034 0.000 0.850 259 D CB 0.227 40.999 40.800 -0.046 0.000 0.922 259 D HN 0.179 nan 8.370 nan 0.000 0.516 260 R N 1.556 122.036 120.500 -0.032 0.000 2.389 260 R HA 0.107 4.464 4.340 0.028 0.000 0.295 260 R C 0.764 177.053 176.300 -0.019 0.000 1.075 260 R CA -0.193 55.893 56.100 -0.024 0.000 1.005 260 R CB 0.715 31.033 30.300 0.030 0.000 0.987 260 R HN 0.042 nan 8.270 nan 0.000 0.452 261 S N 0.757 116.448 115.700 -0.015 0.000 2.566 261 S HA -0.070 4.416 4.470 0.028 0.000 0.280 261 S C 1.402 175.963 174.600 -0.065 0.000 1.343 261 S CA 0.075 58.265 58.200 -0.016 0.000 1.036 261 S CB 0.816 64.035 63.200 0.032 0.000 0.866 261 S HN 0.637 nan 8.310 nan 0.000 0.526 262 S N 1.769 117.435 115.700 -0.057 0.000 2.428 262 S HA -0.101 4.386 4.470 0.028 0.000 0.230 262 S C 1.643 176.209 174.600 -0.056 0.000 1.014 262 S CA 1.027 59.176 58.200 -0.085 0.000 0.957 262 S CB -1.359 61.813 63.200 -0.046 0.000 0.784 262 S HN 0.824 nan 8.310 nan 0.000 0.499 263 T N 1.959 116.518 114.554 0.010 0.000 2.746 263 T HA -0.037 4.329 4.350 0.028 0.000 0.267 263 T C 1.821 176.555 174.700 0.056 0.000 1.039 263 T CA 1.348 63.511 62.100 0.105 0.000 1.142 263 T CB -0.684 68.275 68.868 0.151 0.000 0.866 263 T HN 0.292 nan 8.240 nan 0.000 0.444 264 V N 0.959 120.807 119.914 -0.110 0.000 2.591 264 V HA -0.056 4.081 4.120 0.028 0.000 0.249 264 V C 2.264 178.141 176.094 -0.361 0.000 1.053 264 V CA 1.536 63.563 62.300 -0.455 0.000 1.068 264 V CB -0.351 31.140 31.823 -0.554 0.000 0.689 264 V HN 0.414 nan 8.190 nan 0.000 0.462 265 K N -0.222 119.974 120.400 -0.341 0.000 2.097 265 K HA -0.210 4.126 4.320 0.028 0.000 0.205 265 K C 1.852 178.349 176.600 -0.172 0.000 1.050 265 K CA 1.863 57.836 56.287 -0.522 0.000 0.938 265 K CB -0.249 31.746 32.500 -0.842 0.000 0.718 265 K HN 0.560 nan 8.250 nan 0.000 0.442 266 D N 0.694 121.037 120.400 -0.095 0.000 2.144 266 D HA -0.162 4.495 4.640 0.028 0.000 0.199 266 D C 1.767 178.032 176.300 -0.059 0.000 0.984 266 D CA 0.602 54.613 54.000 0.019 0.000 0.834 266 D CB 0.109 40.992 40.800 0.138 0.000 0.955 266 D HN -0.020 nan 8.370 nan 0.000 0.465 267 L N 0.257 121.305 121.223 -0.292 0.000 2.027 267 L HA 0.003 4.359 4.340 0.028 0.000 0.206 267 L C 2.028 178.753 176.870 -0.242 0.000 1.074 267 L CA 1.448 55.975 54.840 -0.522 0.000 0.745 267 L CB -0.513 41.078 42.059 -0.780 0.000 0.898 267 L HN 0.180 nan 8.230 nan 0.000 0.433 268 I N -0.309 120.164 120.570 -0.162 0.000 2.179 268 I HA -0.283 3.904 4.170 0.028 0.000 0.242 268 I C 2.797 178.902 176.117 -0.019 0.000 1.088 268 I CA 1.465 62.726 61.300 -0.064 0.000 1.357 268 I CB -0.937 37.117 38.000 0.089 0.000 1.051 268 I HN 0.452 nan 8.210 nan 0.000 0.409 269 S N 0.874 116.648 115.700 0.123 0.000 2.383 269 S HA -0.208 4.278 4.470 0.028 0.000 0.229 269 S C 2.279 176.935 174.600 0.093 0.000 1.030 269 S CA 1.516 59.825 58.200 0.183 0.000 1.002 269 S CB -0.492 62.826 63.200 0.198 0.000 0.829 269 S HN 0.351 nan 8.310 nan 0.000 0.467 270 R N -0.267 120.259 120.500 0.042 0.000 2.200 270 R HA 0.278 4.634 4.340 0.028 0.000 0.208 270 R C 1.759 178.083 176.300 0.039 0.000 1.033 270 R CA 0.505 56.637 56.100 0.054 0.000 1.000 270 R CB -0.154 30.180 30.300 0.058 0.000 0.906 270 R HN 0.456 nan 8.270 nan 0.000 0.462 271 L N 0.111 121.319 121.223 -0.026 0.000 2.200 271 L HA 0.059 4.415 4.340 0.028 0.000 0.200 271 L C 1.136 177.922 176.870 -0.140 0.000 1.072 271 L CA 0.433 55.246 54.840 -0.045 0.000 0.787 271 L CB 0.050 42.061 42.059 -0.081 0.000 0.957 271 L HN 0.092 nan 8.230 nan 0.000 0.459 272 L N 1.757 122.790 121.223 -0.317 0.000 2.672 272 L HA 0.066 4.423 4.340 0.028 0.000 0.238 272 L C -0.082 176.747 176.870 -0.068 0.000 1.392 272 L CA -0.132 54.310 54.840 -0.663 0.000 1.238 272 L CB -0.451 41.036 42.059 -0.952 0.000 1.548 272 L HN 0.213 nan 8.230 nan 0.000 0.423 273 Q N -0.101 119.829 119.800 0.217 0.000 2.347 273 Q HA 0.194 4.550 4.340 0.028 0.000 0.262 273 Q C 0.566 176.862 176.000 0.493 0.000 0.980 273 Q CA -0.206 55.793 55.803 0.326 0.000 0.867 273 Q CB 1.867 30.729 28.738 0.206 0.000 1.242 273 Q HN 0.197 nan 8.270 nan 0.000 0.453 274 V N 2.504 122.669 119.914 0.418 0.000 2.332 274 V HA -0.177 3.959 4.120 0.028 0.000 0.248 274 V C 0.675 176.826 176.094 0.095 0.000 1.055 274 V CA 1.947 64.363 62.300 0.194 0.000 1.038 274 V CB -0.452 31.439 31.823 0.113 0.000 0.651 274 V HN 0.811 nan 8.190 nan 0.000 0.450 275 D N 0.296 120.767 120.400 0.118 0.000 2.358 275 D HA 0.092 4.749 4.640 0.028 0.000 0.258 275 D C -1.597 174.766 176.300 0.105 0.000 1.223 275 D CA -2.196 51.856 54.000 0.087 0.000 0.886 275 D CB 1.586 42.432 40.800 0.077 0.000 1.120 275 D HN 0.122 nan 8.370 nan 0.000 0.482 276 P HA -0.080 nan 4.420 nan 0.000 0.221 276 P C 1.053 178.407 177.300 0.091 0.000 1.150 276 P CA 0.545 63.706 63.100 0.100 0.000 0.800 276 P CB 0.361 32.112 31.700 0.086 0.000 0.787 277 E N -0.460 119.783 120.200 0.071 0.000 2.152 277 E HA -0.003 4.363 4.350 0.028 0.000 0.192 277 E C 2.200 178.843 176.600 0.071 0.000 0.983 277 E CA 1.088 57.525 56.400 0.061 0.000 0.818 277 E CB -1.174 28.551 29.700 0.043 0.000 0.758 277 E HN 0.332 nan 8.360 nan 0.000 0.467 278 A N 0.245 123.114 122.820 0.081 0.000 2.169 278 A HA 0.147 4.484 4.320 0.028 0.000 0.212 278 A C 1.519 179.167 177.584 0.106 0.000 1.153 278 A CA 0.030 52.119 52.037 0.087 0.000 0.756 278 A CB -0.228 18.823 19.000 0.086 0.000 0.813 278 A HN 0.153 nan 8.150 nan 0.000 0.471 279 R N 0.051 120.624 120.500 0.122 0.000 2.490 279 R HA 0.353 4.709 4.340 0.028 0.000 0.280 279 R C -0.851 175.524 176.300 0.125 0.000 1.077 279 R CA -0.634 55.550 56.100 0.140 0.000 1.065 279 R CB 0.235 30.640 30.300 0.176 0.000 1.003 279 R HN 0.190 nan 8.270 nan 0.000 0.470 280 L N 3.134 124.431 121.223 0.124 0.000 2.453 280 L HA 0.037 4.394 4.340 0.028 0.000 0.272 280 L C 0.874 177.823 176.870 0.132 0.000 1.182 280 L CA 0.776 55.690 54.840 0.123 0.000 0.858 280 L CB 0.927 43.058 42.059 0.120 0.000 1.120 280 L HN 0.808 nan 8.230 nan 0.000 0.474 281 T N -0.057 114.575 114.554 0.130 0.000 2.788 281 T HA 0.471 4.837 4.350 0.028 0.000 0.280 281 T C 1.232 176.015 174.700 0.138 0.000 0.984 281 T CA -0.168 62.019 62.100 0.145 0.000 0.972 281 T CB 0.751 69.698 68.868 0.131 0.000 1.039 281 T HN 0.587 nan 8.240 nan 0.000 0.530 282 A N 0.099 123.006 122.820 0.145 0.000 1.930 282 A HA -0.025 4.312 4.320 0.028 0.000 0.217 282 A C 2.355 179.978 177.584 0.064 0.000 1.175 282 A CA 0.969 53.054 52.037 0.080 0.000 0.627 282 A CB -0.833 18.181 19.000 0.023 0.000 0.815 282 A HN 0.867 nan 8.150 nan 0.000 0.443 283 E N -0.013 120.238 120.200 0.084 0.000 2.106 283 E HA -0.198 4.169 4.350 0.028 0.000 0.192 283 E C 2.178 178.830 176.600 0.088 0.000 0.984 283 E CA 1.278 57.722 56.400 0.075 0.000 0.806 283 E CB -0.324 29.426 29.700 0.082 0.000 0.750 283 E HN 0.773 nan 8.360 nan 0.000 0.458 284 Q N 0.135 120.000 119.800 0.108 0.000 2.046 284 Q HA -0.080 4.276 4.340 0.028 0.000 0.200 284 Q C 2.197 178.301 176.000 0.174 0.000 0.975 284 Q CA 1.431 57.312 55.803 0.130 0.000 0.836 284 Q CB -0.176 28.638 28.738 0.127 0.000 0.896 284 Q HN 0.224 nan 8.270 nan 0.000 0.428 285 A N 0.744 123.664 122.820 0.168 0.000 1.940 285 A HA -0.177 4.159 4.320 0.028 0.000 0.219 285 A C 2.013 179.767 177.584 0.283 0.000 1.176 285 A CA 1.184 53.358 52.037 0.230 0.000 0.631 285 A CB -0.676 18.424 19.000 0.166 0.000 0.814 285 A HN 0.319 nan 8.150 nan 0.000 0.446 286 L N -0.223 121.046 121.223 0.078 0.000 2.201 286 L HA -0.182 4.174 4.340 0.028 0.000 0.212 286 L C 2.537 179.482 176.870 0.125 0.000 1.105 286 L CA 1.364 56.156 54.840 -0.080 0.000 0.775 286 L CB -0.317 41.665 42.059 -0.129 0.000 0.913 286 L HN 0.702 nan 8.230 nan 0.000 0.440 287 Q N -1.310 118.597 119.800 0.178 0.000 2.320 287 Q HA -0.009 4.348 4.340 0.028 0.000 0.201 287 Q C 0.553 176.685 176.000 0.221 0.000 0.910 287 Q CA -0.123 55.781 55.803 0.169 0.000 0.946 287 Q CB -0.127 28.676 28.738 0.108 0.000 1.062 287 Q HN 0.410 nan 8.270 nan 0.000 0.503 288 H N 3.055 122.290 119.070 0.276 0.000 2.815 288 H HA 0.053 4.625 4.556 0.028 0.000 0.350 288 H C -1.496 173.974 175.328 0.237 0.000 1.080 288 H CA -1.188 55.018 56.048 0.263 0.000 1.433 288 H CB 1.475 31.426 29.762 0.315 0.000 1.432 288 H HN 0.032 nan 8.280 nan 0.000 0.592 289 P HA -0.183 nan 4.420 nan 0.000 0.226 289 P C 1.486 178.807 177.300 0.033 0.000 1.146 289 P CA 0.692 63.717 63.100 -0.125 0.000 0.773 289 P CB -0.235 31.339 31.700 -0.210 0.000 0.772 290 F N 0.858 120.856 119.950 0.081 0.000 2.126 290 F HA -0.167 4.377 4.527 0.027 0.000 0.299 290 F C 1.639 177.243 175.800 -0.327 0.000 1.096 290 F CA 1.491 59.410 58.000 -0.135 0.000 1.255 290 F CB -0.879 37.934 39.000 -0.311 0.000 0.997 290 F HN -0.254 nan 8.300 nan 0.000 0.479 291 F N 0.481 120.440 119.950 0.014 0.000 2.780 291 F HA 0.101 4.645 4.527 0.027 0.000 0.299 291 F C 1.748 177.496 175.800 -0.087 0.000 1.146 291 F CA 0.384 58.318 58.000 -0.110 0.000 1.428 291 F CB -0.824 38.194 39.000 0.029 0.000 1.115 291 F HN -0.001 nan 8.300 nan 0.000 0.583 292 E N 0.626 120.856 120.200 0.051 0.000 2.438 292 E HA 0.235 4.601 4.350 0.028 0.000 0.192 292 E C 1.004 177.582 176.600 -0.037 0.000 1.110 292 E CA 0.313 56.724 56.400 0.019 0.000 0.893 292 E CB -0.271 29.438 29.700 0.014 0.000 0.990 292 E HN 0.347 nan 8.360 nan 0.000 0.490 293 R N 0.000 120.441 120.500 -0.098 0.000 2.786 293 R HA 0.000 4.356 4.340 0.028 0.000 0.208 293 R CA 0.000 56.023 56.100 -0.128 0.000 0.921 293 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 293 R HN 0.000 nan 8.270 nan 0.000 0.535