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 3kqq_1_B DATA FIRST_RESID 14 DATA SEQUENCE PDSAPGQAAV ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ DATA SEQUENCE TFATGEVSGR TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW DATA SEQUENCE LQEEPGAFNW SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ DATA SEQUENCE PLGAGSPAPL PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL DATA SEQUENCE IGALEESWYL AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ DATA SEQUENCE TGVDDVKGVF FAWAQKVG 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.306 177.300 0.010 0.000 1.155 14 P CA 0.000 63.106 63.100 0.010 0.000 0.800 14 P CB 0.000 31.705 31.700 0.008 0.000 0.726 15 D N 0.536 120.940 120.400 0.007 0.000 2.329 15 D HA 0.404 5.044 4.640 -0.000 0.000 0.232 15 D C 0.899 177.198 176.300 -0.002 0.000 1.088 15 D CA 0.373 54.377 54.000 0.005 0.000 0.835 15 D CB 1.267 42.070 40.800 0.005 0.000 1.078 15 D HN 0.133 nan 8.370 nan 0.000 0.495 16 S N 2.546 118.243 115.700 -0.005 0.000 2.501 16 S HA 0.058 4.528 4.470 -0.000 0.000 0.220 16 S C 1.990 176.564 174.600 -0.043 0.000 0.997 16 S CA 0.352 58.535 58.200 -0.028 0.000 0.919 16 S CB 0.063 63.249 63.200 -0.024 0.000 0.778 16 S HN 0.419 nan 8.310 nan 0.000 0.523 17 A N 3.451 126.260 122.820 -0.018 0.000 1.873 17 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 17 A C 0.139 177.717 177.584 -0.011 0.000 1.193 17 A CA 1.735 53.767 52.037 -0.010 0.000 0.629 17 A CB -1.920 17.084 19.000 0.006 0.000 0.826 17 A HN 0.524 nan 8.150 nan 0.000 0.447 18 P HA -0.102 nan 4.420 nan 0.000 0.213 18 P C 1.853 179.149 177.300 -0.006 0.000 1.170 18 P CA 1.766 64.866 63.100 -0.000 0.000 0.898 18 P CB -0.525 31.176 31.700 0.002 0.000 0.787 19 G N -0.016 108.772 108.800 -0.019 0.000 2.491 19 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 19 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 19 G C 1.571 176.447 174.900 -0.040 0.000 1.180 19 G CA 0.969 46.055 45.100 -0.023 0.000 0.774 19 G HN 0.322 nan 8.290 nan 0.000 0.562 20 Q N 0.161 119.899 119.800 -0.104 0.000 2.197 20 Q HA -0.088 4.252 4.340 -0.000 0.000 0.207 20 Q C 2.963 178.966 176.000 0.005 0.000 0.984 20 Q CA 1.297 57.027 55.803 -0.121 0.000 0.869 20 Q CB -0.268 28.373 28.738 -0.160 0.000 0.906 20 Q HN 0.529 nan 8.270 nan 0.000 0.426 21 A N 0.877 123.707 122.820 0.017 0.000 1.897 21 A HA -0.022 4.297 4.320 -0.000 0.000 0.215 21 A C 2.301 179.919 177.584 0.056 0.000 1.181 21 A CA 1.289 53.355 52.037 0.048 0.000 0.620 21 A CB -0.699 18.324 19.000 0.038 0.000 0.821 21 A HN 0.385 nan 8.150 nan 0.000 0.443 22 A N -0.307 122.537 122.820 0.041 0.000 1.883 22 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 22 A C 2.237 179.860 177.584 0.066 0.000 1.186 22 A CA 1.915 53.979 52.037 0.044 0.000 0.624 22 A CB -1.095 17.925 19.000 0.033 0.000 0.822 22 A HN 0.383 nan 8.150 nan 0.000 0.444 23 V N -0.107 119.855 119.914 0.080 0.000 2.231 23 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 23 V C 3.094 179.290 176.094 0.170 0.000 1.054 23 V CA 2.284 64.668 62.300 0.140 0.000 1.015 23 V CB -1.359 30.551 31.823 0.146 0.000 0.638 23 V HN 0.647 nan 8.190 nan 0.000 0.444 24 A N -0.812 122.066 122.820 0.097 0.000 1.908 24 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 24 A C 2.553 180.262 177.584 0.208 0.000 1.181 24 A CA 2.407 54.530 52.037 0.142 0.000 0.627 24 A CB -0.886 18.249 19.000 0.225 0.000 0.818 24 A HN 0.516 nan 8.150 nan 0.000 0.445 25 S N -0.295 115.490 115.700 0.142 0.000 2.351 25 S HA -0.134 4.335 4.470 -0.000 0.000 0.220 25 S C 2.241 176.901 174.600 0.100 0.000 1.035 25 S CA 1.995 60.262 58.200 0.111 0.000 1.031 25 S CB -0.632 62.611 63.200 0.071 0.000 0.928 25 S HN 0.949 nan 8.310 nan 0.000 0.433 26 A N -0.085 122.773 122.820 0.063 0.000 1.917 26 A HA -0.100 4.219 4.320 -0.000 0.000 0.219 26 A C 1.973 179.546 177.584 -0.018 0.000 1.182 26 A CA 1.849 53.875 52.037 -0.018 0.000 0.633 26 A CB -1.307 17.631 19.000 -0.104 0.000 0.819 26 A HN 0.741 nan 8.150 nan 0.000 0.448 27 Y N 0.083 120.428 120.300 0.075 0.000 2.569 27 Y HA -0.151 4.399 4.550 -0.000 0.000 0.293 27 Y C 2.370 178.373 175.900 0.171 0.000 1.144 27 Y CA 1.188 59.354 58.100 0.110 0.000 1.321 27 Y CB 0.096 38.561 38.460 0.008 0.000 0.982 27 Y HN 0.325 nan 8.280 nan 0.000 0.558 28 Q N -0.213 119.737 119.800 0.250 0.000 2.437 28 Q HA -0.096 4.244 4.340 -0.000 0.000 0.210 28 Q C 1.536 177.632 176.000 0.160 0.000 0.972 28 Q CA 1.077 56.999 55.803 0.198 0.000 0.903 28 Q CB -0.093 28.733 28.738 0.146 0.000 0.967 28 Q HN 0.452 nan 8.270 nan 0.000 0.486 29 R N -1.152 119.431 120.500 0.139 0.000 2.397 29 R HA 0.162 4.502 4.340 -0.000 0.000 0.241 29 R C -0.099 176.271 176.300 0.118 0.000 0.914 29 R CA -0.387 55.769 56.100 0.095 0.000 1.071 29 R CB 0.323 30.641 30.300 0.031 0.000 1.116 29 R HN 0.030 nan 8.270 nan 0.000 0.524 30 F N 2.565 122.533 119.950 0.030 0.000 2.571 30 F HA -0.008 4.519 4.527 -0.000 0.000 0.384 30 F C -0.167 175.686 175.800 0.090 0.000 1.058 30 F CA 0.384 58.416 58.000 0.054 0.000 1.200 30 F CB 0.417 39.513 39.000 0.160 0.000 1.077 30 F HN -0.036 nan 8.300 nan 0.000 0.558 31 E N 8.619 128.620 120.200 -0.332 0.000 2.102 31 E HA 0.162 4.512 4.350 -0.000 0.000 0.263 31 E C -1.937 174.488 176.600 -0.292 0.000 0.894 31 E CA -1.801 54.495 56.400 -0.173 0.000 0.746 31 E CB 1.288 30.936 29.700 -0.086 0.000 1.129 31 E HN 0.464 nan 8.360 nan 0.000 0.416 32 P HA -0.236 nan 4.420 nan 0.000 0.216 32 P C 1.248 178.595 177.300 0.078 0.000 1.157 32 P CA 1.119 64.270 63.100 0.086 0.000 0.880 32 P CB 0.299 32.131 31.700 0.220 0.000 0.791 33 R N -0.620 119.918 120.500 0.062 0.000 2.081 33 R HA -0.031 4.308 4.340 -0.000 0.000 0.235 33 R C 2.250 178.577 176.300 0.044 0.000 1.131 33 R CA 1.787 57.931 56.100 0.073 0.000 0.960 33 R CB -1.753 28.592 30.300 0.075 0.000 0.856 33 R HN 0.173 nan 8.270 nan 0.000 0.436 34 A N 0.110 122.933 122.820 0.004 0.000 1.902 34 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 34 A C 2.137 179.720 177.584 -0.001 0.000 1.181 34 A CA 1.353 53.383 52.037 -0.011 0.000 0.623 34 A CB -0.812 18.164 19.000 -0.040 0.000 0.818 34 A HN 0.417 nan 8.150 nan 0.000 0.443 35 Y N 0.419 120.627 120.300 -0.152 0.000 2.145 35 Y HA -0.187 4.362 4.550 -0.001 0.000 0.286 35 Y C 2.020 177.921 175.900 0.001 0.000 1.145 35 Y CA 1.926 59.977 58.100 -0.081 0.000 1.148 35 Y CB -0.311 38.054 38.460 -0.158 0.000 0.981 35 Y HN 0.221 nan 8.280 nan 0.000 0.507 36 L N -0.031 121.235 121.223 0.072 0.000 2.012 36 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 36 L C 2.745 179.564 176.870 -0.086 0.000 1.073 36 L CA 2.008 56.771 54.840 -0.128 0.000 0.748 36 L CB -0.589 41.255 42.059 -0.358 0.000 0.891 36 L HN 0.207 nan 8.230 nan 0.000 0.431 37 R N 0.351 120.848 120.500 -0.006 0.000 2.080 37 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 37 R C 2.145 178.401 176.300 -0.073 0.000 1.137 37 R CA 2.065 58.172 56.100 0.011 0.000 0.943 37 R CB -0.222 30.091 30.300 0.022 0.000 0.846 37 R HN 0.324 nan 8.270 nan 0.000 0.431 38 N N 0.444 119.069 118.700 -0.124 0.000 2.137 38 N HA -0.159 4.580 4.740 -0.000 0.000 0.190 38 N C 0.900 176.226 175.510 -0.307 0.000 1.017 38 N CA 1.617 54.561 53.050 -0.176 0.000 0.859 38 N CB -0.268 38.127 38.487 -0.153 0.000 1.002 38 N HN 0.419 nan 8.380 nan 0.000 0.428 39 N N -1.522 116.895 118.700 -0.473 0.000 2.273 39 N HA 0.087 4.827 4.740 -0.000 0.000 0.192 39 N C 0.399 175.304 175.510 -1.008 0.000 1.132 39 N CA 0.251 52.815 53.050 -0.810 0.000 0.887 39 N CB 0.494 38.273 38.487 -1.180 0.000 1.048 39 N HN 0.318 nan 8.380 nan 0.000 0.490 40 Y N 0.352 120.510 120.300 -0.238 0.000 2.448 40 Y HA 0.457 5.007 4.550 -0.000 0.000 0.257 40 Y C 0.887 176.848 175.900 0.101 0.000 1.089 40 Y CA -0.516 57.530 58.100 -0.089 0.000 1.245 40 Y CB 0.531 38.806 38.460 -0.310 0.000 1.282 40 Y HN -0.127 nan 8.280 nan 0.000 0.529 41 A N 1.383 124.284 122.820 0.136 0.000 2.304 41 A HA 0.481 4.801 4.320 -0.000 0.000 0.271 41 A C -2.460 175.130 177.584 0.010 0.000 1.091 41 A CA -1.483 50.614 52.037 0.100 0.000 0.812 41 A CB -0.223 18.820 19.000 0.073 0.000 1.056 41 A HN -0.084 nan 8.150 nan 0.000 0.489 42 P HA 0.091 nan 4.420 nan 0.000 0.267 42 P C -1.839 175.438 177.300 -0.039 0.000 1.201 42 P CA -0.530 62.553 63.100 -0.029 0.000 0.775 42 P CB 0.045 31.730 31.700 -0.024 0.000 0.854 43 P HA 0.101 nan 4.420 nan 0.000 0.226 43 P C 1.171 178.428 177.300 -0.072 0.000 1.161 43 P CA 1.037 64.121 63.100 -0.027 0.000 0.804 43 P CB 0.197 31.901 31.700 0.008 0.000 0.829 44 R N -0.204 120.216 120.500 -0.133 0.000 2.120 44 R HA 0.015 4.355 4.340 -0.000 0.000 0.234 44 R C 2.178 178.391 176.300 -0.144 0.000 1.123 44 R CA 1.480 57.468 56.100 -0.187 0.000 0.975 44 R CB -1.062 29.064 30.300 -0.291 0.000 0.866 44 R HN 0.213 nan 8.270 nan 0.000 0.446 45 G N 0.767 109.519 108.800 -0.081 0.000 3.088 45 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.212 45 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.212 45 G C -0.230 174.604 174.900 -0.109 0.000 1.173 45 G CA -0.299 44.803 45.100 0.003 0.000 0.779 45 G HN 0.104 nan 8.290 nan 0.000 0.540 46 D N 0.952 121.289 120.400 -0.105 0.000 2.383 46 D HA 0.110 4.749 4.640 -0.000 0.000 0.245 46 D C 1.521 177.712 176.300 -0.181 0.000 1.263 46 D CA -0.314 53.618 54.000 -0.113 0.000 0.936 46 D CB 0.271 41.044 40.800 -0.046 0.000 1.053 46 D HN 0.075 nan 8.370 nan 0.000 0.507 47 L N 2.667 123.716 121.223 -0.291 0.000 2.552 47 L HA -0.023 4.317 4.340 -0.000 0.000 0.227 47 L C 2.017 178.688 176.870 -0.332 0.000 1.146 47 L CA -0.062 54.496 54.840 -0.470 0.000 0.858 47 L CB -0.106 41.519 42.059 -0.724 0.000 0.969 47 L HN 0.497 nan 8.230 nan 0.000 0.451 48 C N -0.527 118.682 119.300 -0.152 0.000 2.467 48 C HA -0.038 4.422 4.460 -0.000 0.000 0.279 48 C C 1.551 176.533 174.990 -0.013 0.000 1.347 48 C CA -0.107 58.881 59.018 -0.050 0.000 1.748 48 C CB -0.848 26.872 27.740 -0.032 0.000 1.977 48 C HN 0.454 nan 8.230 nan 0.000 0.501 49 N N 1.252 119.939 118.700 -0.021 0.000 2.401 49 N HA 0.090 4.830 4.740 -0.000 0.000 0.255 49 N C -1.979 173.557 175.510 0.043 0.000 1.110 49 N CA -0.930 52.132 53.050 0.021 0.000 0.949 49 N CB 1.396 39.909 38.487 0.044 0.000 1.110 49 N HN 0.188 nan 8.380 nan 0.000 0.490 50 P HA 0.022 nan 4.420 nan 0.000 0.226 50 P C 0.322 177.709 177.300 0.144 0.000 1.153 50 P CA 0.778 63.943 63.100 0.109 0.000 0.777 50 P CB 0.354 32.117 31.700 0.104 0.000 0.794 51 N N -0.393 118.391 118.700 0.140 0.000 2.383 51 N HA 0.049 4.789 4.740 -0.000 0.000 0.192 51 N C 1.082 176.748 175.510 0.260 0.000 1.141 51 N CA 0.368 53.533 53.050 0.192 0.000 0.851 51 N CB -0.011 38.557 38.487 0.135 0.000 0.976 51 N HN 0.135 nan 8.380 nan 0.000 0.465 52 G N -0.338 108.566 108.800 0.173 0.000 2.477 52 G HA2 0.262 4.222 3.960 -0.000 0.000 0.304 52 G HA3 0.262 4.222 3.960 -0.000 0.000 0.304 52 G C 0.981 175.856 174.900 -0.040 0.000 1.175 52 G CA -0.533 44.633 45.100 0.111 0.000 0.907 52 G HN 0.026 nan 8.290 nan 0.000 0.509 53 V N 1.845 121.629 119.914 -0.216 0.000 2.548 53 V HA 0.021 4.141 4.120 -0.000 0.000 0.249 53 V C 2.558 178.543 176.094 -0.182 0.000 1.055 53 V CA 2.816 64.793 62.300 -0.538 0.000 1.065 53 V CB -0.774 30.744 31.823 -0.508 0.000 0.681 53 V HN 0.841 nan 8.190 nan 0.000 0.462 54 G N 0.463 109.188 108.800 -0.125 0.000 2.545 54 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 54 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 54 G C -0.158 174.735 174.900 -0.011 0.000 1.218 54 G CA 1.277 46.346 45.100 -0.052 0.000 0.787 54 G HN 0.533 nan 8.290 nan 0.000 0.571 55 P HA -0.134 nan 4.420 nan 0.000 0.215 55 P C 1.352 178.715 177.300 0.106 0.000 1.153 55 P CA 1.196 64.318 63.100 0.037 0.000 0.853 55 P CB -0.151 31.578 31.700 0.049 0.000 0.788 56 W N 1.412 122.646 121.300 -0.110 0.000 2.338 56 W HA -0.161 4.499 4.660 -0.000 0.000 0.304 56 W C 2.051 178.495 176.519 -0.125 0.000 1.212 56 W CA 1.776 59.044 57.345 -0.128 0.000 1.264 56 W CB -0.452 28.834 29.460 -0.290 0.000 1.142 56 W HN -0.175 nan 8.180 nan 0.000 0.512 57 K N -0.157 120.315 120.400 0.120 0.000 2.057 57 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 57 K C 2.014 178.574 176.600 -0.066 0.000 1.049 57 K CA 1.801 58.107 56.287 0.032 0.000 0.931 57 K CB -0.722 31.955 32.500 0.295 0.000 0.714 57 K HN 0.281 nan 8.250 nan 0.000 0.440 58 L N 0.249 121.506 121.223 0.056 0.000 2.046 58 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 58 L C 2.652 179.487 176.870 -0.058 0.000 1.077 58 L CA 1.090 55.982 54.840 0.087 0.000 0.747 58 L CB -0.359 41.823 42.059 0.206 0.000 0.896 58 L HN 0.154 nan 8.230 nan 0.000 0.432 59 R N -0.579 119.840 120.500 -0.135 0.000 2.080 59 R HA -0.183 4.156 4.340 -0.000 0.000 0.236 59 R C 2.511 178.571 176.300 -0.400 0.000 1.137 59 R CA 2.141 58.112 56.100 -0.215 0.000 0.943 59 R CB -0.552 29.623 30.300 -0.208 0.000 0.846 59 R HN 0.379 nan 8.270 nan 0.000 0.431 60 C N 0.291 119.163 119.300 -0.713 0.000 2.398 60 C HA -0.131 4.329 4.460 -0.000 0.000 0.276 60 C C 2.530 176.954 174.990 -0.943 0.000 1.222 60 C CA 0.737 59.063 59.018 -1.152 0.000 1.746 60 C CB -1.016 25.549 27.740 -1.957 0.000 2.039 60 C HN 0.475 nan 8.230 nan 0.000 0.470 61 L N 0.951 121.834 121.223 -0.566 0.000 2.005 61 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 61 L C 2.913 179.734 176.870 -0.082 0.000 1.072 61 L CA 1.716 56.423 54.840 -0.221 0.000 0.744 61 L CB -0.923 41.155 42.059 0.032 0.000 0.895 61 L HN 0.335 nan 8.230 nan 0.000 0.433 62 A N -0.279 122.516 122.820 -0.041 0.000 1.865 62 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 62 A C 2.224 179.778 177.584 -0.049 0.000 1.191 62 A CA 1.841 53.895 52.037 0.029 0.000 0.623 62 A CB -0.705 18.299 19.000 0.007 0.000 0.826 62 A HN 0.497 nan 8.150 nan 0.000 0.444 63 Q N -0.954 118.760 119.800 -0.144 0.000 2.112 63 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 63 Q C 2.191 178.064 176.000 -0.213 0.000 0.987 63 Q CA 2.023 57.738 55.803 -0.148 0.000 0.858 63 Q CB -0.539 28.100 28.738 -0.165 0.000 0.905 63 Q HN 0.699 nan 8.270 nan 0.000 0.420 64 T N 0.498 114.836 114.554 -0.359 0.000 2.737 64 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 64 T C 1.395 175.666 174.700 -0.714 0.000 1.038 64 T CA 1.074 62.797 62.100 -0.628 0.000 1.144 64 T CB -0.318 68.092 68.868 -0.763 0.000 0.866 64 T HN 0.219 nan 8.240 nan 0.000 0.434 65 F N 1.374 121.080 119.950 -0.407 0.000 2.365 65 F HA 0.096 4.623 4.527 -0.001 0.000 0.300 65 F C 2.545 178.116 175.800 -0.381 0.000 1.090 65 F CA 0.412 58.099 58.000 -0.522 0.000 1.408 65 F CB -0.269 38.417 39.000 -0.525 0.000 1.060 65 F HN 0.127 nan 8.300 nan 0.000 0.534 66 A N -0.094 122.692 122.820 -0.057 0.000 2.119 66 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 66 A C 2.194 179.768 177.584 -0.017 0.000 1.153 66 A CA 1.662 53.701 52.037 0.004 0.000 0.692 66 A CB -1.246 17.756 19.000 0.004 0.000 0.799 66 A HN 0.399 nan 8.150 nan 0.000 0.458 67 T N -3.877 110.630 114.554 -0.079 0.000 3.007 67 T HA 0.247 4.596 4.350 -0.000 0.000 0.270 67 T C 1.654 176.355 174.700 0.001 0.000 1.107 67 T CA 1.301 63.389 62.100 -0.020 0.000 1.118 67 T CB -0.505 68.368 68.868 0.008 0.000 0.889 67 T HN 1.632 nan 8.240 nan 0.000 0.506 68 G N 1.281 110.062 108.800 -0.031 0.000 2.189 68 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.267 68 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.267 68 G C 0.649 175.542 174.900 -0.012 0.000 0.975 68 G CA 0.532 45.636 45.100 0.007 0.000 0.644 68 G HN 0.619 nan 8.290 nan 0.000 0.537 69 E N -0.820 119.361 120.200 -0.031 0.000 2.478 69 E HA 0.239 4.589 4.350 -0.000 0.000 0.194 69 E C 0.391 176.898 176.600 -0.155 0.000 1.045 69 E CA 0.344 56.760 56.400 0.027 0.000 0.868 69 E CB 0.675 30.519 29.700 0.241 0.000 0.885 69 E HN 0.343 nan 8.360 nan 0.000 0.505 70 V N 1.193 120.935 119.914 -0.287 0.000 2.293 70 V HA 0.288 4.408 4.120 -0.000 0.000 0.275 70 V C -0.253 175.802 176.094 -0.064 0.000 1.021 70 V CA -0.290 61.812 62.300 -0.331 0.000 0.815 70 V CB 1.214 32.765 31.823 -0.453 0.000 1.025 70 V HN -0.045 nan 8.190 nan 0.000 0.448 71 S N 2.395 118.081 115.700 -0.024 0.000 2.625 71 S HA 0.982 5.452 4.470 -0.000 0.000 0.271 71 S C -0.114 174.405 174.600 -0.134 0.000 1.161 71 S CA 0.202 58.247 58.200 -0.257 0.000 0.820 71 S CB 2.158 65.278 63.200 -0.134 0.000 1.137 71 S HN 1.321 nan 8.310 nan 0.000 0.470 72 G N 1.044 109.650 108.800 -0.325 0.000 2.339 72 G HA2 0.158 4.118 3.960 -0.000 0.000 0.275 72 G HA3 0.158 4.118 3.960 -0.000 0.000 0.275 72 G C -0.242 174.684 174.900 0.043 0.000 1.323 72 G CA 0.022 45.126 45.100 0.007 0.000 0.927 72 G HN 0.669 nan 8.290 nan 0.000 0.486 73 R N -0.688 119.929 120.500 0.196 0.000 2.105 73 R HA 0.276 4.615 4.340 -0.000 0.000 0.214 73 R C 1.238 177.725 176.300 0.312 0.000 1.091 73 R CA 1.791 58.003 56.100 0.186 0.000 1.007 73 R CB -0.084 30.281 30.300 0.108 0.000 0.912 73 R HN 0.840 nan 8.270 nan 0.000 0.450 74 T N -0.909 113.831 114.554 0.309 0.000 2.829 74 T HA 0.537 4.886 4.350 -0.000 0.000 0.280 74 T C -0.642 174.051 174.700 -0.011 0.000 0.999 74 T CA -0.841 61.352 62.100 0.156 0.000 0.983 74 T CB 1.898 70.811 68.868 0.075 0.000 0.968 74 T HN 0.126 nan 8.240 nan 0.000 0.446 75 L N 3.330 124.438 121.223 -0.192 0.000 2.381 75 L HA 0.784 5.124 4.340 -0.000 0.000 0.268 75 L C -1.576 175.161 176.870 -0.222 0.000 0.997 75 L CA -1.245 53.333 54.840 -0.436 0.000 0.818 75 L CB 1.605 43.157 42.059 -0.846 0.000 1.310 75 L HN 0.781 nan 8.230 nan 0.000 0.416 76 I N 3.217 123.675 120.570 -0.187 0.000 2.436 76 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 76 I C -1.265 174.774 176.117 -0.130 0.000 1.010 76 I CA -0.562 60.663 61.300 -0.124 0.000 1.098 76 I CB 1.901 39.853 38.000 -0.080 0.000 1.266 76 I HN 0.539 nan 8.210 nan 0.000 0.434 77 D N 7.423 127.747 120.400 -0.125 0.000 2.274 77 D HA 0.337 4.977 4.640 -0.000 0.000 0.239 77 D C -0.600 175.634 176.300 -0.110 0.000 1.104 77 D CA -0.298 53.623 54.000 -0.130 0.000 0.840 77 D CB 1.025 41.732 40.800 -0.155 0.000 1.100 77 D HN 0.146 nan 8.370 nan 0.000 0.477 78 I N 3.463 123.971 120.570 -0.104 0.000 2.304 78 I HA 0.314 4.483 4.170 -0.000 0.000 0.291 78 I C 1.323 177.381 176.117 -0.098 0.000 1.018 78 I CA -0.396 60.847 61.300 -0.094 0.000 1.260 78 I CB 0.460 38.406 38.000 -0.089 0.000 1.390 78 I HN 0.773 nan 8.210 nan 0.000 0.475 79 G N 4.743 113.484 108.800 -0.099 0.000 2.351 79 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.297 79 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.297 79 G C 0.872 175.714 174.900 -0.097 0.000 1.054 79 G CA 0.467 45.502 45.100 -0.109 0.000 1.123 79 G HN 0.649 nan 8.290 nan 0.000 0.512 80 S N -0.205 115.432 115.700 -0.105 0.000 2.399 80 S HA 0.245 4.715 4.470 -0.000 0.000 0.231 80 S C 2.437 176.983 174.600 -0.090 0.000 1.022 80 S CA 1.338 59.467 58.200 -0.119 0.000 0.983 80 S CB -0.384 62.735 63.200 -0.136 0.000 0.803 80 S HN 2.441 nan 8.310 nan 0.000 0.480 81 G N 2.221 110.965 108.800 -0.094 0.000 2.564 81 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.273 81 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.273 81 G C -2.457 172.436 174.900 -0.010 0.000 1.242 81 G CA 0.102 45.153 45.100 -0.081 0.000 0.951 81 G HN 0.354 nan 8.290 nan 0.000 0.564 82 P HA 0.251 nan 4.420 nan 0.000 0.248 82 P C 0.183 177.535 177.300 0.087 0.000 1.708 82 P CA 1.032 64.197 63.100 0.109 0.000 1.062 82 P CB 0.049 31.864 31.700 0.192 0.000 1.562 83 T N -2.973 111.532 114.554 -0.083 0.000 2.887 83 T HA 0.464 4.814 4.350 -0.000 0.000 0.288 83 T C 0.678 174.901 174.700 -0.795 0.000 1.021 83 T CA -0.595 61.263 62.100 -0.404 0.000 1.000 83 T CB 2.039 70.746 68.868 -0.268 0.000 1.034 83 T HN -0.145 nan 8.240 nan 0.000 0.467 84 V N 0.188 119.195 119.914 -1.512 0.000 3.548 84 V HA 0.209 4.328 4.120 -0.000 0.000 0.279 84 V C 1.809 177.290 176.094 -1.021 0.000 1.446 84 V CA 0.482 62.059 62.300 -1.204 0.000 1.023 84 V CB -1.654 29.309 31.823 -1.433 0.000 0.820 84 V HN 0.945 nan 8.190 nan 0.000 0.438 85 Y N 3.002 122.604 120.300 -1.163 0.000 2.139 85 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 85 Y C 2.405 178.152 175.900 -0.254 0.000 1.179 85 Y CA 2.161 59.928 58.100 -0.557 0.000 1.161 85 Y CB -0.987 37.222 38.460 -0.417 0.000 0.970 85 Y HN 0.441 nan 8.280 nan 0.000 0.511 86 Q N 1.449 120.415 119.800 -1.390 0.000 2.508 86 Q HA -0.101 4.239 4.340 -0.000 0.000 0.214 86 Q C 1.184 176.962 176.000 -0.370 0.000 0.979 86 Q CA 1.535 56.836 55.803 -0.836 0.000 0.911 86 Q CB -0.531 27.699 28.738 -0.846 0.000 0.969 86 Q HN 0.773 nan 8.270 nan 0.000 0.504 87 L N -0.185 120.824 121.223 -0.357 0.000 2.766 87 L HA 0.205 4.545 4.340 -0.000 0.000 0.242 87 L C 1.830 178.608 176.870 -0.154 0.000 1.136 87 L CA -0.211 54.495 54.840 -0.223 0.000 0.933 87 L CB 0.085 42.002 42.059 -0.236 0.000 1.241 87 L HN 0.038 nan 8.230 nan 0.000 0.522 88 L N -0.490 120.666 121.223 -0.112 0.000 2.027 88 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 88 L C 2.481 179.336 176.870 -0.024 0.000 1.074 88 L CA 1.384 56.209 54.840 -0.025 0.000 0.745 88 L CB -0.341 41.754 42.059 0.060 0.000 0.898 88 L HN 0.199 nan 8.230 nan 0.000 0.433 89 S N -0.391 115.299 115.700 -0.017 0.000 2.461 89 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 89 S C 2.082 176.447 174.600 -0.392 0.000 1.005 89 S CA 0.813 58.989 58.200 -0.040 0.000 0.942 89 S CB -0.067 63.220 63.200 0.145 0.000 0.776 89 S HN 0.451 nan 8.310 nan 0.000 0.514 90 A N 1.139 123.606 122.820 -0.588 0.000 1.929 90 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 90 A C 2.441 179.828 177.584 -0.328 0.000 1.176 90 A CA 1.413 52.832 52.037 -1.030 0.000 0.628 90 A CB -1.246 17.489 19.000 -0.441 0.000 0.816 90 A HN 0.788 nan 8.150 nan 0.000 0.444 91 C N -0.206 118.995 119.300 -0.164 0.000 2.432 91 C HA 0.018 4.478 4.460 -0.000 0.000 0.282 91 C C 2.660 177.607 174.990 -0.072 0.000 1.388 91 C CA 0.746 59.734 59.018 -0.050 0.000 1.777 91 C CB -1.671 26.052 27.740 -0.030 0.000 1.882 91 C HN 0.594 nan 8.230 nan 0.000 0.520 92 S N -0.228 115.374 115.700 -0.164 0.000 2.515 92 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 92 S C 1.281 175.578 174.600 -0.505 0.000 0.987 92 S CA 0.957 58.964 58.200 -0.321 0.000 0.936 92 S CB -0.850 62.103 63.200 -0.412 0.000 0.766 92 S HN 0.875 nan 8.310 nan 0.000 0.528 93 H N -0.641 118.288 119.070 -0.235 0.000 2.755 93 H HA 0.407 4.963 4.556 -0.000 0.000 0.273 93 H C -0.912 173.984 175.328 -0.720 0.000 1.055 93 H CA -0.115 55.682 56.048 -0.418 0.000 1.191 93 H CB 0.357 29.848 29.762 -0.451 0.000 1.536 93 H HN 0.387 nan 8.280 nan 0.000 0.529 94 F N 1.208 121.146 119.950 -0.019 0.000 2.561 94 F HA 0.180 4.707 4.527 0.000 0.000 0.313 94 F C 1.179 176.964 175.800 -0.025 0.000 1.126 94 F CA -0.916 57.080 58.000 -0.006 0.000 0.918 94 F CB 1.870 40.870 39.000 0.001 0.000 1.199 94 F HN -0.124 nan 8.300 nan 0.000 0.444 95 E N 0.283 120.561 120.200 0.131 0.000 2.107 95 E HA -0.106 4.243 4.350 -0.000 0.000 0.191 95 E C -0.171 176.477 176.600 0.080 0.000 0.982 95 E CA 0.862 57.305 56.400 0.071 0.000 0.809 95 E CB 0.431 30.156 29.700 0.042 0.000 0.756 95 E HN 0.443 nan 8.360 nan 0.000 0.459 96 D N 0.544 121.010 120.400 0.110 0.000 2.481 96 D HA 0.374 5.014 4.640 -0.000 0.000 0.246 96 D C -1.127 175.202 176.300 0.047 0.000 1.109 96 D CA -0.530 53.510 54.000 0.067 0.000 0.845 96 D CB 1.056 41.890 40.800 0.056 0.000 1.160 96 D HN -0.062 nan 8.370 nan 0.000 0.534 97 I N 2.545 123.122 120.570 0.013 0.000 2.466 97 I HA 0.171 4.341 4.170 -0.000 0.000 0.289 97 I C 0.069 176.164 176.117 -0.036 0.000 1.026 97 I CA -0.517 60.763 61.300 -0.034 0.000 1.078 97 I CB 2.278 40.254 38.000 -0.040 0.000 1.249 97 I HN 0.130 nan 8.210 nan 0.000 0.429 98 T N 7.142 121.662 114.554 -0.055 0.000 2.799 98 T HA 0.543 4.892 4.350 -0.000 0.000 0.286 98 T C -0.017 174.643 174.700 -0.068 0.000 0.973 98 T CA -0.428 61.642 62.100 -0.049 0.000 1.035 98 T CB 0.904 69.744 68.868 -0.047 0.000 0.932 98 T HN 0.364 nan 8.240 nan 0.000 0.469 99 M N 2.710 122.276 119.600 -0.057 0.000 2.598 99 M HA 0.593 5.073 4.480 -0.000 0.000 0.317 99 M C 0.108 176.371 176.300 -0.062 0.000 1.201 99 M CA -0.781 54.476 55.300 -0.072 0.000 0.971 99 M CB 2.147 34.707 32.600 -0.066 0.000 1.657 99 M HN 0.772 nan 8.290 nan 0.000 0.470 100 T N -1.457 113.054 114.554 -0.072 0.000 2.982 100 T HA 0.672 5.021 4.350 -0.000 0.000 0.321 100 T C -1.663 172.995 174.700 -0.070 0.000 1.229 100 T CA -0.831 61.231 62.100 -0.064 0.000 1.044 100 T CB 2.431 71.261 68.868 -0.064 0.000 1.184 100 T HN 0.715 nan 8.240 nan 0.000 0.477 101 D N 0.164 120.527 120.400 -0.061 0.000 2.623 101 D HA 0.448 5.087 4.640 -0.000 0.000 0.241 101 D C -0.048 176.230 176.300 -0.035 0.000 1.241 101 D CA -0.704 53.258 54.000 -0.062 0.000 0.788 101 D CB 1.576 42.328 40.800 -0.080 0.000 1.413 101 D HN 0.401 nan 8.370 nan 0.000 0.429 102 F N 1.348 121.178 119.950 -0.200 0.000 2.146 102 F HA 0.285 4.812 4.527 -0.001 0.000 0.298 102 F C 0.246 175.965 175.800 -0.134 0.000 1.096 102 F CA 0.959 58.849 58.000 -0.183 0.000 1.275 102 F CB 0.216 39.051 39.000 -0.275 0.000 1.008 102 F HN 0.255 nan 8.300 nan 0.000 0.480 103 L N 0.936 122.151 121.223 -0.014 0.000 2.275 103 L HA 0.157 4.496 4.340 -0.000 0.000 0.288 103 L C 1.436 178.288 176.870 -0.030 0.000 1.046 103 L CA -0.196 54.632 54.840 -0.019 0.000 0.805 103 L CB 1.412 43.494 42.059 0.037 0.000 1.193 103 L HN 0.102 nan 8.230 nan 0.000 0.426 104 E N 2.422 122.599 120.200 -0.037 0.000 2.118 104 E HA -0.212 4.137 4.350 -0.000 0.000 0.195 104 E C 1.724 178.345 176.600 0.034 0.000 0.992 104 E CA 1.876 58.268 56.400 -0.014 0.000 0.804 104 E CB 0.231 29.922 29.700 -0.016 0.000 0.741 104 E HN 0.656 nan 8.360 nan 0.000 0.458 105 V N -0.985 118.971 119.914 0.069 0.000 2.490 105 V HA -0.236 3.883 4.120 -0.000 0.000 0.250 105 V C 1.687 177.857 176.094 0.126 0.000 1.061 105 V CA 2.198 64.563 62.300 0.108 0.000 1.064 105 V CB -0.964 30.949 31.823 0.150 0.000 0.670 105 V HN 0.207 nan 8.190 nan 0.000 0.461 106 N N 0.450 119.218 118.700 0.114 0.000 2.106 106 N HA -0.075 4.664 4.740 -0.000 0.000 0.188 106 N C 2.085 177.638 175.510 0.072 0.000 1.029 106 N CA 1.400 54.513 53.050 0.104 0.000 0.848 106 N CB -0.240 38.266 38.487 0.032 0.000 1.007 106 N HN 0.452 nan 8.380 nan 0.000 0.423 107 R N 1.025 121.548 120.500 0.038 0.000 2.103 107 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 107 R C 2.118 178.454 176.300 0.061 0.000 1.142 107 R CA 1.322 57.440 56.100 0.031 0.000 0.960 107 R CB -0.314 29.988 30.300 0.004 0.000 0.858 107 R HN 0.458 nan 8.270 nan 0.000 0.439 108 Q N 0.142 119.984 119.800 0.069 0.000 2.084 108 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 108 Q C 2.000 178.071 176.000 0.119 0.000 0.978 108 Q CA 1.240 57.093 55.803 0.084 0.000 0.844 108 Q CB -0.053 28.732 28.738 0.078 0.000 0.898 108 Q HN 0.209 nan 8.270 nan 0.000 0.426 109 E N 1.114 121.395 120.200 0.136 0.000 2.049 109 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 109 E C 1.869 178.600 176.600 0.218 0.000 1.007 109 E CA 1.221 57.729 56.400 0.179 0.000 0.809 109 E CB -0.344 29.466 29.700 0.183 0.000 0.749 109 E HN 0.279 nan 8.360 nan 0.000 0.450 110 L N -0.587 120.741 121.223 0.175 0.000 2.043 110 L HA -0.167 4.172 4.340 -0.000 0.000 0.212 110 L C 2.485 179.495 176.870 0.235 0.000 1.075 110 L CA 1.360 56.317 54.840 0.195 0.000 0.752 110 L CB -0.985 41.133 42.059 0.098 0.000 0.891 110 L HN 0.327 nan 8.230 nan 0.000 0.432 111 G N -0.016 108.881 108.800 0.162 0.000 2.469 111 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 111 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 111 G C 1.708 176.702 174.900 0.156 0.000 1.136 111 G CA 0.475 45.657 45.100 0.135 0.000 0.759 111 G HN 0.292 nan 8.290 nan 0.000 0.562 112 R N -1.118 119.495 120.500 0.188 0.000 2.115 112 R HA -0.075 4.264 4.340 -0.000 0.000 0.230 112 R C 2.254 178.694 176.300 0.233 0.000 1.111 112 R CA 1.142 57.352 56.100 0.183 0.000 0.976 112 R CB -0.448 29.968 30.300 0.193 0.000 0.870 112 R HN 0.582 nan 8.270 nan 0.000 0.445 113 W N 1.574 122.959 121.300 0.142 0.000 2.453 113 W HA 0.034 4.694 4.660 -0.001 0.000 0.289 113 W C 1.792 178.384 176.519 0.122 0.000 1.215 113 W CA 0.701 58.150 57.345 0.173 0.000 1.297 113 W CB -0.186 29.425 29.460 0.252 0.000 1.113 113 W HN -0.105 nan 8.180 nan 0.000 0.551 114 L N 0.255 121.626 121.223 0.247 0.000 2.042 114 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 114 L C 2.344 179.175 176.870 -0.065 0.000 1.076 114 L CA 1.533 56.414 54.840 0.068 0.000 0.749 114 L CB -0.868 41.271 42.059 0.134 0.000 0.893 114 L HN 0.030 nan 8.230 nan 0.000 0.432 115 Q N -0.321 119.470 119.800 -0.015 0.000 2.472 115 Q HA -0.161 4.178 4.340 -0.000 0.000 0.208 115 Q C 0.380 176.333 176.000 -0.078 0.000 0.958 115 Q CA 0.343 56.127 55.803 -0.031 0.000 0.932 115 Q CB 0.222 28.966 28.738 0.010 0.000 1.007 115 Q HN 0.320 nan 8.270 nan 0.000 0.508 116 E N 0.616 120.724 120.200 -0.153 0.000 2.868 116 E HA -0.210 4.140 4.350 -0.000 0.000 0.278 116 E C -1.111 175.445 176.600 -0.073 0.000 1.009 116 E CA 0.157 56.442 56.400 -0.192 0.000 0.856 116 E CB -0.655 28.936 29.700 -0.181 0.000 1.428 116 E HN 0.439 nan 8.360 nan 0.000 0.423 117 E N -0.385 119.805 120.200 -0.017 0.000 2.422 117 E HA 0.018 4.368 4.350 -0.000 0.000 0.260 117 E C -1.596 175.027 176.600 0.038 0.000 1.108 117 E CA -0.713 55.699 56.400 0.021 0.000 0.943 117 E CB 0.399 30.127 29.700 0.048 0.000 0.961 117 E HN 0.127 nan 8.360 nan 0.000 0.443 118 P HA 0.012 nan 4.420 nan 0.000 0.230 118 P C 1.121 178.451 177.300 0.050 0.000 1.168 118 P CA 0.551 63.674 63.100 0.039 0.000 0.793 118 P CB 0.240 31.956 31.700 0.026 0.000 0.851 119 G N 0.208 109.045 108.800 0.061 0.000 2.509 119 G HA2 0.042 4.002 3.960 -0.000 0.000 0.218 119 G HA3 0.042 4.002 3.960 -0.000 0.000 0.218 119 G C 0.771 175.737 174.900 0.111 0.000 1.124 119 G CA 0.400 45.544 45.100 0.072 0.000 0.776 119 G HN 0.456 nan 8.290 nan 0.000 0.547 120 A N -0.214 122.695 122.820 0.148 0.000 2.429 120 A HA 0.484 4.804 4.320 -0.000 0.000 0.242 120 A C -0.226 177.501 177.584 0.239 0.000 1.088 120 A CA -0.612 51.578 52.037 0.254 0.000 0.784 120 A CB 0.164 19.375 19.000 0.351 0.000 1.038 120 A HN 0.272 nan 8.150 nan 0.000 0.501 121 F N 1.179 121.210 119.950 0.135 0.000 2.529 121 F HA 0.239 4.766 4.527 -0.001 0.000 0.365 121 F C 0.698 176.440 175.800 -0.097 0.000 1.102 121 F CA -0.028 57.917 58.000 -0.091 0.000 1.271 121 F CB 0.426 39.255 39.000 -0.285 0.000 1.120 121 F HN 0.643 nan 8.300 nan 0.000 0.579 122 N N 5.461 123.708 118.700 -0.754 0.000 2.406 122 N HA 0.064 4.804 4.740 -0.000 0.000 0.251 122 N C -0.558 174.677 175.510 -0.457 0.000 1.069 122 N CA -0.236 52.573 53.050 -0.401 0.000 0.947 122 N CB 0.163 38.425 38.487 -0.375 0.000 1.111 122 N HN 0.680 nan 8.380 nan 0.000 0.497 123 W N 1.757 123.169 121.300 0.187 0.000 3.278 123 W HA 0.120 4.780 4.660 -0.000 0.000 0.308 123 W C 2.067 178.698 176.519 0.187 0.000 1.253 123 W CA -0.191 57.278 57.345 0.206 0.000 1.759 123 W CB 0.120 29.605 29.460 0.042 0.000 1.093 123 W HN 0.663 nan 8.180 nan 0.000 0.648 124 S N 0.180 115.971 115.700 0.151 0.000 2.399 124 S HA -0.241 4.229 4.470 -0.000 0.000 0.231 124 S C 1.868 176.299 174.600 -0.281 0.000 1.022 124 S CA 1.070 59.118 58.200 -0.253 0.000 0.983 124 S CB -0.394 62.227 63.200 -0.966 0.000 0.803 124 S HN 0.090 nan 8.310 nan 0.000 0.480 125 M N 0.381 119.906 119.600 -0.126 0.000 2.106 125 M HA -0.090 4.389 4.480 -0.000 0.000 0.259 125 M C 2.075 178.380 176.300 0.008 0.000 1.068 125 M CA 1.598 56.836 55.300 -0.103 0.000 1.100 125 M CB -1.611 30.916 32.600 -0.122 0.000 1.351 125 M HN 0.367 nan 8.290 nan 0.000 0.404 126 Y N 0.778 121.162 120.300 0.140 0.000 2.200 126 Y HA -0.124 4.425 4.550 -0.001 0.000 0.290 126 Y C 2.873 178.905 175.900 0.220 0.000 1.137 126 Y CA 1.632 59.873 58.100 0.235 0.000 1.163 126 Y CB -0.919 37.777 38.460 0.392 0.000 0.988 126 Y HN 0.252 nan 8.280 nan 0.000 0.518 127 S N -0.172 115.748 115.700 0.367 0.000 2.353 127 S HA -0.323 4.147 4.470 -0.000 0.000 0.222 127 S C 2.015 176.781 174.600 0.277 0.000 1.035 127 S CA 1.704 60.099 58.200 0.325 0.000 1.025 127 S CB -0.532 62.922 63.200 0.423 0.000 0.902 127 S HN 0.465 nan 8.310 nan 0.000 0.440 128 Q N 1.131 121.030 119.800 0.165 0.000 2.096 128 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 128 Q C 1.832 177.923 176.000 0.152 0.000 0.982 128 Q CA 2.066 57.967 55.803 0.163 0.000 0.850 128 Q CB -0.643 28.091 28.738 -0.008 0.000 0.901 128 Q HN 0.704 nan 8.270 nan 0.000 0.422 129 H N -0.673 118.425 119.070 0.046 0.000 2.387 129 H HA 0.067 4.623 4.556 -0.000 0.000 0.299 129 H C 1.695 177.063 175.328 0.067 0.000 1.090 129 H CA 1.833 57.899 56.048 0.030 0.000 1.332 129 H CB -0.225 29.517 29.762 -0.033 0.000 1.386 129 H HN 0.414 nan 8.280 nan 0.000 0.516 130 A N -0.568 122.358 122.820 0.176 0.000 1.898 130 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 130 A C 2.664 180.289 177.584 0.067 0.000 1.181 130 A CA 1.376 53.487 52.037 0.122 0.000 0.620 130 A CB -1.154 17.942 19.000 0.161 0.000 0.819 130 A HN 0.617 nan 8.150 nan 0.000 0.442 131 C N -1.333 118.027 119.300 0.099 0.000 2.413 131 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 131 C C 2.540 177.545 174.990 0.024 0.000 1.265 131 C CA 1.228 60.295 59.018 0.082 0.000 1.752 131 C CB -1.430 26.397 27.740 0.145 0.000 1.998 131 C HN 0.675 nan 8.230 nan 0.000 0.489 132 L N 1.661 122.868 121.223 -0.026 0.000 2.046 132 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 132 L C 2.167 178.972 176.870 -0.108 0.000 1.077 132 L CA 2.001 56.786 54.840 -0.091 0.000 0.747 132 L CB -0.536 41.400 42.059 -0.205 0.000 0.896 132 L HN 0.522 nan 8.230 nan 0.000 0.432 133 I N -4.637 115.853 120.570 -0.133 0.000 3.427 133 I HA 0.028 4.198 4.170 -0.000 0.000 0.288 133 I C 1.535 177.630 176.117 -0.037 0.000 1.249 133 I CA 0.513 61.754 61.300 -0.098 0.000 1.421 133 I CB -0.520 37.411 38.000 -0.115 0.000 1.086 133 I HN 0.210 nan 8.210 nan 0.000 0.448 134 E N 2.140 122.333 120.200 -0.012 0.000 2.418 134 E HA 0.051 4.401 4.350 -0.000 0.000 0.197 134 E C 1.443 178.048 176.600 0.008 0.000 1.026 134 E CA 0.536 56.944 56.400 0.013 0.000 0.862 134 E CB -0.132 29.588 29.700 0.034 0.000 0.799 134 E HN 0.725 nan 8.360 nan 0.000 0.518 135 G N 2.234 111.032 108.800 -0.004 0.000 2.341 135 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.292 135 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.292 135 G C 0.617 175.519 174.900 0.003 0.000 1.021 135 G CA 0.576 45.674 45.100 -0.002 0.000 0.905 135 G HN 0.060 nan 8.290 nan 0.000 0.508 136 K N -0.299 120.105 120.400 0.006 0.000 2.414 136 K HA 0.370 4.690 4.320 -0.000 0.000 0.204 136 K C 1.691 178.293 176.600 0.004 0.000 1.026 136 K CA 0.119 56.408 56.287 0.003 0.000 1.108 136 K CB 0.271 32.770 32.500 -0.001 0.000 0.855 136 K HN 1.322 nan 8.250 nan 0.000 0.517 137 G N 2.146 110.951 108.800 0.009 0.000 2.258 137 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.274 137 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.274 137 G C -0.018 174.890 174.900 0.014 0.000 1.021 137 G CA 0.709 45.816 45.100 0.012 0.000 0.798 137 G HN 0.454 nan 8.290 nan 0.000 0.507 138 E N 0.010 120.222 120.200 0.020 0.000 2.360 138 E HA 0.382 4.731 4.350 -0.000 0.000 0.269 138 E C 1.457 178.082 176.600 0.042 0.000 1.022 138 E CA -0.302 56.110 56.400 0.020 0.000 0.887 138 E CB 0.287 30.001 29.700 0.023 0.000 0.990 138 E HN 0.654 nan 8.360 nan 0.000 0.426 139 C N 5.021 124.325 119.300 0.007 0.000 2.520 139 C HA 0.318 4.778 4.460 -0.000 0.000 0.376 139 C C 1.810 176.820 174.990 0.034 0.000 1.268 139 C CA -0.721 58.290 59.018 -0.011 0.000 2.414 139 C CB -0.299 27.362 27.740 -0.132 0.000 2.521 139 C HN 1.066 nan 8.230 nan 0.000 0.618 140 W N 1.027 122.364 121.300 0.061 0.000 2.436 140 W HA -0.010 4.650 4.660 -0.000 0.000 0.284 140 W C 1.446 178.023 176.519 0.097 0.000 1.225 140 W CA 1.066 58.466 57.345 0.093 0.000 1.271 140 W CB -1.138 28.394 29.460 0.120 0.000 1.114 140 W HN 0.753 nan 8.180 nan 0.000 0.559 141 Q N 1.367 120.830 119.800 -0.562 0.000 2.124 141 Q HA -0.167 4.172 4.340 -0.000 0.000 0.202 141 Q C 1.677 177.594 176.000 -0.139 0.000 0.977 141 Q CA 2.357 57.886 55.803 -0.457 0.000 0.850 141 Q CB -0.525 27.811 28.738 -0.671 0.000 0.901 141 Q HN 0.160 nan 8.270 nan 0.000 0.429 142 D N -0.149 120.187 120.400 -0.107 0.000 2.123 142 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 142 D C 1.661 177.975 176.300 0.023 0.000 0.976 142 D CA 0.932 54.906 54.000 -0.044 0.000 0.831 142 D CB -0.097 40.675 40.800 -0.048 0.000 0.974 142 D HN 0.002 nan 8.370 nan 0.000 0.469 143 K N 1.511 121.958 120.400 0.078 0.000 2.032 143 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 143 K C 1.718 178.422 176.600 0.174 0.000 1.048 143 K CA 1.399 57.761 56.287 0.124 0.000 0.927 143 K CB -0.254 32.353 32.500 0.178 0.000 0.712 143 K HN 0.146 nan 8.250 nan 0.000 0.441 144 E N -0.360 119.989 120.200 0.248 0.000 2.106 144 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 144 E C 2.206 178.899 176.600 0.156 0.000 0.984 144 E CA 0.727 57.324 56.400 0.328 0.000 0.806 144 E CB -0.082 29.875 29.700 0.430 0.000 0.750 144 E HN 0.273 nan 8.360 nan 0.000 0.458 145 R N 1.136 121.673 120.500 0.061 0.000 2.092 145 R HA -0.164 4.176 4.340 -0.000 0.000 0.231 145 R C 2.363 178.675 176.300 0.019 0.000 1.119 145 R CA 1.430 57.529 56.100 -0.002 0.000 0.970 145 R CB 0.008 30.289 30.300 -0.032 0.000 0.864 145 R HN 0.130 nan 8.270 nan 0.000 0.440 146 Q N 0.175 119.998 119.800 0.038 0.000 2.119 146 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 146 Q C 1.982 178.015 176.000 0.054 0.000 0.972 146 Q CA 1.214 57.034 55.803 0.028 0.000 0.847 146 Q CB -0.014 28.731 28.738 0.012 0.000 0.903 146 Q HN 0.308 nan 8.270 nan 0.000 0.433 147 L N 0.927 122.216 121.223 0.109 0.000 2.027 147 L HA -0.101 4.238 4.340 -0.000 0.000 0.206 147 L C 2.204 179.172 176.870 0.163 0.000 1.074 147 L CA 1.704 56.630 54.840 0.143 0.000 0.745 147 L CB -0.376 41.818 42.059 0.225 0.000 0.898 147 L HN 0.118 nan 8.230 nan 0.000 0.433 148 R N -0.629 119.968 120.500 0.161 0.000 2.127 148 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 148 R C 2.154 178.481 176.300 0.045 0.000 1.134 148 R CA 1.217 57.368 56.100 0.085 0.000 0.975 148 R CB -0.579 29.678 30.300 -0.071 0.000 0.865 148 R HN 0.513 nan 8.270 nan 0.000 0.447 149 A N 0.787 123.625 122.820 0.031 0.000 1.968 149 A HA -0.086 4.233 4.320 -0.000 0.000 0.217 149 A C 2.008 179.606 177.584 0.024 0.000 1.169 149 A CA 0.923 52.970 52.037 0.016 0.000 0.638 149 A CB -0.118 18.885 19.000 0.004 0.000 0.812 149 A HN 0.162 nan 8.150 nan 0.000 0.446 150 R N -0.894 119.627 120.500 0.034 0.000 2.210 150 R HA 0.121 4.460 4.340 -0.000 0.000 0.203 150 R C -0.110 176.209 176.300 0.032 0.000 1.010 150 R CA 0.123 56.242 56.100 0.032 0.000 1.008 150 R CB 0.069 30.390 30.300 0.034 0.000 0.923 150 R HN 0.259 nan 8.270 nan 0.000 0.469 151 V N 3.158 123.097 119.914 0.040 0.000 2.390 151 V HA -0.032 4.088 4.120 -0.000 0.000 0.260 151 V C 0.730 176.840 176.094 0.026 0.000 1.043 151 V CA 0.590 62.910 62.300 0.032 0.000 1.047 151 V CB 0.845 32.703 31.823 0.057 0.000 1.066 151 V HN 0.158 nan 8.190 nan 0.000 0.481 152 K N 4.952 125.360 120.400 0.015 0.000 2.418 152 K HA 0.128 4.448 4.320 -0.000 0.000 0.195 152 K C 0.677 177.282 176.600 0.008 0.000 1.035 152 K CA 0.436 56.730 56.287 0.012 0.000 1.003 152 K CB 0.016 32.523 32.500 0.010 0.000 0.793 152 K HN 0.853 nan 8.250 nan 0.000 0.494 153 R N -2.191 118.312 120.500 0.005 0.000 2.833 153 R HA 0.280 4.619 4.340 -0.000 0.000 0.259 153 R C -1.659 174.639 176.300 -0.005 0.000 1.047 153 R CA -0.653 55.448 56.100 0.001 0.000 0.916 153 R CB 0.554 30.851 30.300 -0.005 0.000 1.259 153 R HN -0.223 nan 8.270 nan 0.000 0.482 154 V N 3.674 123.586 119.914 -0.003 0.000 2.350 154 V HA 0.435 4.555 4.120 -0.000 0.000 0.285 154 V C -0.086 175.996 176.094 -0.021 0.000 1.014 154 V CA -0.620 61.673 62.300 -0.011 0.000 0.831 154 V CB 1.274 33.100 31.823 0.004 0.000 1.000 154 V HN 0.507 nan 8.190 nan 0.000 0.433 155 L N 6.414 127.617 121.223 -0.032 0.000 2.334 155 L HA 0.612 4.952 4.340 -0.000 0.000 0.272 155 L C -2.476 174.363 176.870 -0.051 0.000 1.020 155 L CA -2.109 52.708 54.840 -0.039 0.000 0.812 155 L CB 2.404 44.441 42.059 -0.037 0.000 1.264 155 L HN 0.358 nan 8.230 nan 0.000 0.439 156 P HA 0.330 nan 4.420 nan 0.000 0.271 156 P C -0.987 176.273 177.300 -0.067 0.000 1.218 156 P CA -0.033 63.013 63.100 -0.089 0.000 0.780 156 P CB 1.095 32.726 31.700 -0.116 0.000 0.901 157 I N 1.163 121.703 120.570 -0.049 0.000 2.775 157 I HA 0.412 4.582 4.170 -0.000 0.000 0.295 157 I C -1.894 174.275 176.117 0.087 0.000 1.287 157 I CA -0.612 60.682 61.300 -0.009 0.000 1.029 157 I CB 2.445 40.428 38.000 -0.028 0.000 1.282 157 I HN 0.167 nan 8.210 nan 0.000 0.426 158 D N 5.718 126.161 120.400 0.072 0.000 2.476 158 D HA 0.222 4.862 4.640 -0.000 0.000 0.251 158 D C 0.534 176.822 176.300 -0.021 0.000 1.291 158 D CA -0.371 53.697 54.000 0.113 0.000 0.939 158 D CB 2.007 42.940 40.800 0.222 0.000 1.221 158 D HN 0.350 nan 8.370 nan 0.000 0.567 159 V N 2.273 122.098 119.914 -0.148 0.000 3.444 159 V HA -0.014 4.105 4.120 -0.000 0.000 0.271 159 V C 1.269 177.401 176.094 0.062 0.000 1.188 159 V CA 0.965 63.202 62.300 -0.106 0.000 1.168 159 V CB -0.736 30.963 31.823 -0.206 0.000 0.810 159 V HN 0.490 nan 8.190 nan 0.000 0.500 160 H N -0.260 118.892 119.070 0.137 0.000 2.497 160 H HA 0.249 4.805 4.556 -0.000 0.000 0.282 160 H C 0.852 176.190 175.328 0.017 0.000 1.003 160 H CA 0.392 56.555 56.048 0.192 0.000 1.307 160 H CB 0.068 29.885 29.762 0.092 0.000 1.437 160 H HN 0.505 nan 8.280 nan 0.000 0.544 161 Q N 1.543 121.341 119.800 -0.002 0.000 2.332 161 Q HA 0.062 4.401 4.340 -0.000 0.000 0.263 161 Q C -1.646 174.024 176.000 -0.550 0.000 0.979 161 Q CA -1.810 53.878 55.803 -0.192 0.000 0.885 161 Q CB 0.585 29.278 28.738 -0.076 0.000 1.218 161 Q HN 0.154 nan 8.270 nan 0.000 0.405 162 P HA -0.151 nan 4.420 nan 0.000 0.218 162 P C -0.211 176.947 177.300 -0.237 0.000 1.148 162 P CA 1.417 64.186 63.100 -0.551 0.000 0.822 162 P CB 0.392 31.951 31.700 -0.234 0.000 0.784 163 Q N -0.842 118.860 119.800 -0.163 0.000 2.560 163 Q HA 0.184 4.524 4.340 -0.000 0.000 0.238 163 Q C -1.926 174.029 176.000 -0.075 0.000 1.079 163 Q CA -1.807 53.945 55.803 -0.085 0.000 0.866 163 Q CB 0.908 29.612 28.738 -0.057 0.000 1.153 163 Q HN 0.156 nan 8.270 nan 0.000 0.530 164 P HA -0.158 nan 4.420 nan 0.000 0.221 164 P C 0.565 177.847 177.300 -0.030 0.000 1.145 164 P CA 1.165 64.241 63.100 -0.040 0.000 0.795 164 P CB 0.329 32.019 31.700 -0.017 0.000 0.775 165 L N -2.734 118.470 121.223 -0.032 0.000 2.607 165 L HA 0.320 4.660 4.340 -0.000 0.000 0.228 165 L C 1.088 177.939 176.870 -0.032 0.000 1.123 165 L CA -0.015 54.807 54.840 -0.031 0.000 0.890 165 L CB -0.729 41.313 42.059 -0.028 0.000 1.103 165 L HN 0.080 nan 8.230 nan 0.000 0.468 166 G N 0.432 109.212 108.800 -0.033 0.000 2.796 166 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.571 166 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.571 166 G C -0.412 174.471 174.900 -0.028 0.000 1.370 166 G CA -0.478 44.604 45.100 -0.031 0.000 0.856 166 G HN 0.349 nan 8.290 nan 0.000 0.538 167 A N -0.630 122.176 122.820 -0.025 0.000 2.304 167 A HA 0.869 5.189 4.320 -0.000 0.000 0.301 167 A C 1.727 179.300 177.584 -0.017 0.000 1.132 167 A CA 1.306 53.331 52.037 -0.020 0.000 0.819 167 A CB 0.704 19.693 19.000 -0.019 0.000 1.094 167 A HN 2.934 nan 8.150 nan 0.000 0.492 168 G N 1.229 110.020 108.800 -0.015 0.000 2.249 168 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.273 168 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.273 168 G C 0.575 175.467 174.900 -0.013 0.000 1.036 168 G CA 0.933 46.026 45.100 -0.012 0.000 0.824 168 G HN 2.157 nan 8.290 nan 0.000 0.504 169 S N -0.466 115.225 115.700 -0.015 0.000 2.580 169 S HA 0.468 4.937 4.470 -0.000 0.000 0.266 169 S C -0.097 174.495 174.600 -0.013 0.000 1.354 169 S CA -0.046 58.144 58.200 -0.017 0.000 1.008 169 S CB 1.226 64.414 63.200 -0.019 0.000 0.898 169 S HN 0.080 nan 8.310 nan 0.000 0.555 170 P HA 0.194 nan 4.420 nan 0.000 0.218 170 P C 0.312 177.607 177.300 -0.009 0.000 1.152 170 P CA 0.975 64.069 63.100 -0.010 0.000 0.826 170 P CB -0.403 31.290 31.700 -0.012 0.000 0.790 171 A N 2.084 124.897 122.820 -0.012 0.000 2.548 171 A HA 0.203 4.523 4.320 -0.000 0.000 0.247 171 A C -1.868 175.713 177.584 -0.005 0.000 1.067 171 A CA -0.829 51.202 52.037 -0.011 0.000 0.757 171 A CB -1.062 17.927 19.000 -0.018 0.000 0.996 171 A HN 0.123 nan 8.150 nan 0.000 0.504 172 P HA 0.144 nan 4.420 nan 0.000 0.259 172 P C -0.808 176.497 177.300 0.008 0.000 1.211 172 P CA 0.816 63.920 63.100 0.008 0.000 0.810 172 P CB 0.088 31.798 31.700 0.016 0.000 0.815 173 L N 5.949 127.176 121.223 0.007 0.000 2.333 173 L HA 0.572 4.911 4.340 -0.000 0.000 0.269 173 L C -1.548 175.329 176.870 0.011 0.000 1.010 173 L CA -2.179 52.665 54.840 0.007 0.000 0.818 173 L CB 1.755 43.814 42.059 0.000 0.000 1.306 173 L HN 0.241 nan 8.230 nan 0.000 0.430 174 P HA 0.368 nan 4.420 nan 0.000 0.282 174 P C -0.765 176.551 177.300 0.027 0.000 1.249 174 P CA -0.441 62.668 63.100 0.015 0.000 0.806 174 P CB 1.467 33.175 31.700 0.013 0.000 0.984 175 A N 1.718 124.552 122.820 0.023 0.000 2.386 175 A HA 0.094 4.414 4.320 -0.000 0.000 0.246 175 A C 1.106 178.730 177.584 0.067 0.000 1.089 175 A CA -0.165 51.890 52.037 0.030 0.000 0.790 175 A CB -0.084 18.912 19.000 -0.008 0.000 1.042 175 A HN 0.609 nan 8.150 nan 0.000 0.497 176 D N -0.164 120.304 120.400 0.113 0.000 2.234 176 D HA 0.260 4.900 4.640 -0.000 0.000 0.205 176 D C 0.613 177.042 176.300 0.215 0.000 0.962 176 D CA 1.818 55.941 54.000 0.207 0.000 0.855 176 D CB 0.160 41.176 40.800 0.359 0.000 0.951 176 D HN 0.700 nan 8.370 nan 0.000 0.500 177 A N 0.016 122.876 122.820 0.066 0.000 2.594 177 A HA 0.643 4.963 4.320 -0.000 0.000 0.295 177 A C -1.559 175.974 177.584 -0.086 0.000 1.071 177 A CA -0.610 51.440 52.037 0.022 0.000 0.685 177 A CB 1.254 20.239 19.000 -0.024 0.000 1.285 177 A HN 0.032 nan 8.150 nan 0.000 0.405 178 L N 1.194 122.400 121.223 -0.028 0.000 2.362 178 L HA 0.718 5.057 4.340 -0.000 0.000 0.271 178 L C -0.905 175.919 176.870 -0.076 0.000 1.002 178 L CA -1.072 53.732 54.840 -0.060 0.000 0.818 178 L CB 1.986 44.034 42.059 -0.017 0.000 1.298 178 L HN 0.486 nan 8.230 nan 0.000 0.420 179 V N 1.271 121.123 119.914 -0.103 0.000 2.628 179 V HA 0.660 4.779 4.120 -0.000 0.000 0.306 179 V C -0.344 175.683 176.094 -0.111 0.000 1.045 179 V CA -0.454 61.786 62.300 -0.100 0.000 0.905 179 V CB 1.995 33.757 31.823 -0.101 0.000 0.997 179 V HN 0.785 nan 8.190 nan 0.000 0.436 180 S N 2.229 117.859 115.700 -0.116 0.000 2.592 180 S HA 0.772 5.241 4.470 -0.000 0.000 0.275 180 S C -1.022 173.498 174.600 -0.132 0.000 1.169 180 S CA 0.056 58.188 58.200 -0.113 0.000 0.958 180 S CB 1.371 64.509 63.200 -0.103 0.000 1.095 180 S HN 1.317 nan 8.310 nan 0.000 0.471 181 A N 3.066 125.826 122.820 -0.100 0.000 2.335 181 A HA 0.786 5.105 4.320 -0.000 0.000 0.304 181 A C -0.149 177.468 177.584 0.054 0.000 1.118 181 A CA -0.535 51.418 52.037 -0.140 0.000 0.757 181 A CB -0.245 18.772 19.000 0.028 0.000 1.188 181 A HN 1.455 nan 8.150 nan 0.000 0.460 182 F N 0.273 120.238 119.950 0.024 0.000 3.057 182 F HA -0.314 4.212 4.527 -0.000 0.000 0.287 182 F C 1.539 177.378 175.800 0.065 0.000 0.834 182 F CA 0.884 58.914 58.000 0.050 0.000 1.147 182 F CB -1.706 37.343 39.000 0.082 0.000 1.245 182 F HN 0.713 nan 8.300 nan 0.000 0.509 183 C N -0.204 119.178 119.300 0.136 0.000 2.519 183 C HA 0.175 4.634 4.460 -0.000 0.000 0.297 183 C C 2.552 177.586 174.990 0.073 0.000 1.414 183 C CA 0.814 59.873 59.018 0.067 0.000 1.893 183 C CB -1.028 26.694 27.740 -0.029 0.000 2.134 183 C HN 0.523 nan 8.230 nan 0.000 0.580 184 L N 2.117 123.369 121.223 0.047 0.000 2.013 184 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 184 L C 2.922 179.954 176.870 0.270 0.000 1.073 184 L CA 2.483 57.320 54.840 -0.005 0.000 0.753 184 L CB -0.948 40.925 42.059 -0.310 0.000 0.890 184 L HN 0.632 nan 8.230 nan 0.000 0.432 185 E N 0.765 121.260 120.200 0.492 0.000 2.208 185 E HA -0.155 4.194 4.350 -0.000 0.000 0.193 185 E C 1.890 178.704 176.600 0.356 0.000 0.988 185 E CA 1.247 57.950 56.400 0.505 0.000 0.828 185 E CB -0.111 29.829 29.700 0.400 0.000 0.763 185 E HN 0.396 nan 8.360 nan 0.000 0.478 186 A N 1.504 124.523 122.820 0.331 0.000 2.167 186 A HA 0.091 4.411 4.320 -0.000 0.000 0.214 186 A C 2.023 179.858 177.584 0.418 0.000 1.151 186 A CA 1.002 53.279 52.037 0.400 0.000 0.735 186 A CB -0.119 19.134 19.000 0.422 0.000 0.802 186 A HN 0.297 nan 8.150 nan 0.000 0.467 187 V N -4.392 115.693 119.914 0.284 0.000 3.330 187 V HA 0.381 4.501 4.120 -0.000 0.000 0.309 187 V C 0.005 176.284 176.094 0.307 0.000 1.481 187 V CA 0.090 62.535 62.300 0.242 0.000 1.068 187 V CB -0.017 31.769 31.823 -0.062 0.000 0.935 187 V HN 0.124 nan 8.190 nan 0.000 0.453 188 S N 2.551 118.433 115.700 0.303 0.000 2.456 188 S HA 0.578 5.048 4.470 -0.000 0.000 0.316 188 S C -1.994 172.731 174.600 0.208 0.000 1.089 188 S CA -0.708 57.669 58.200 0.295 0.000 1.101 188 S CB 1.906 65.318 63.200 0.352 0.000 0.995 188 S HN 0.259 nan 8.310 nan 0.000 0.468 189 P HA -0.021 nan 4.420 nan 0.000 0.220 189 P C -0.201 177.154 177.300 0.092 0.000 1.148 189 P CA 1.186 64.344 63.100 0.098 0.000 0.803 189 P CB 0.014 31.744 31.700 0.051 0.000 0.782 190 D N -4.517 115.942 120.400 0.098 0.000 2.692 190 D HA 0.094 4.734 4.640 -0.000 0.000 0.303 190 D C 0.434 176.794 176.300 0.100 0.000 1.278 190 D CA -0.805 53.240 54.000 0.075 0.000 0.852 190 D CB -0.162 40.666 40.800 0.047 0.000 1.375 190 D HN -0.321 nan 8.370 nan 0.000 0.453 191 L N 0.604 121.857 121.223 0.051 0.000 2.042 191 L HA 0.025 4.364 4.340 -0.000 0.000 0.210 191 L C 2.208 179.154 176.870 0.127 0.000 1.076 191 L CA 2.699 57.571 54.840 0.053 0.000 0.749 191 L CB -1.167 40.884 42.059 -0.012 0.000 0.893 191 L HN 0.703 nan 8.230 nan 0.000 0.432 192 A N -2.157 120.712 122.820 0.081 0.000 1.933 192 A HA -0.208 4.111 4.320 -0.000 0.000 0.218 192 A C 2.531 180.160 177.584 0.075 0.000 1.175 192 A CA 1.849 53.926 52.037 0.066 0.000 0.628 192 A CB -0.930 18.092 19.000 0.037 0.000 0.814 192 A HN 0.501 nan 8.150 nan 0.000 0.444 193 S N -1.511 114.245 115.700 0.093 0.000 2.355 193 S HA -0.147 4.323 4.470 -0.000 0.000 0.222 193 S C 1.758 176.444 174.600 0.143 0.000 1.031 193 S CA 1.443 59.697 58.200 0.091 0.000 0.993 193 S CB -0.545 62.702 63.200 0.079 0.000 0.859 193 S HN 0.570 nan 8.310 nan 0.000 0.453 194 F N 2.339 122.314 119.950 0.042 0.000 2.087 194 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 194 F C 2.508 178.301 175.800 -0.011 0.000 1.100 194 F CA 2.509 60.530 58.000 0.034 0.000 1.226 194 F CB -0.773 38.243 39.000 0.027 0.000 0.983 194 F HN 0.313 nan 8.300 nan 0.000 0.479 195 Q N 0.657 120.558 119.800 0.169 0.000 2.050 195 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 195 Q C 2.327 178.259 176.000 -0.114 0.000 0.980 195 Q CA 1.976 57.805 55.803 0.044 0.000 0.840 195 Q CB -0.375 28.415 28.738 0.087 0.000 0.898 195 Q HN 0.398 nan 8.270 nan 0.000 0.424 196 R N -0.251 120.169 120.500 -0.133 0.000 2.096 196 R HA -0.154 4.185 4.340 -0.000 0.000 0.240 196 R C 2.318 178.220 176.300 -0.663 0.000 1.139 196 R CA 1.369 57.268 56.100 -0.336 0.000 0.952 196 R CB -0.730 29.440 30.300 -0.217 0.000 0.854 196 R HN 0.404 nan 8.270 nan 0.000 0.436 197 A N 1.252 123.846 122.820 -0.378 0.000 1.908 197 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 197 A C 2.096 179.509 177.584 -0.285 0.000 1.181 197 A CA 1.240 53.105 52.037 -0.288 0.000 0.627 197 A CB -0.492 18.401 19.000 -0.178 0.000 0.818 197 A HN 0.244 nan 8.150 nan 0.000 0.445 198 L N 0.076 121.102 121.223 -0.328 0.000 2.056 198 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 198 L C 1.619 178.433 176.870 -0.093 0.000 1.078 198 L CA 2.435 57.138 54.840 -0.228 0.000 0.749 198 L CB -0.771 41.133 42.059 -0.259 0.000 0.901 198 L HN 0.332 nan 8.230 nan 0.000 0.433 199 D N -1.025 119.294 120.400 -0.134 0.000 2.104 199 D HA -0.212 4.427 4.640 -0.000 0.000 0.194 199 D C 2.002 178.312 176.300 0.016 0.000 0.994 199 D CA 1.904 55.866 54.000 -0.063 0.000 0.830 199 D CB -0.328 40.417 40.800 -0.093 0.000 0.959 199 D HN 0.579 nan 8.370 nan 0.000 0.452 200 H N 0.509 119.572 119.070 -0.012 0.000 2.267 200 H HA -0.088 4.467 4.556 -0.001 0.000 0.297 200 H C 2.398 177.714 175.328 -0.020 0.000 1.080 200 H CA 1.254 57.293 56.048 -0.014 0.000 1.278 200 H CB -0.260 29.493 29.762 -0.016 0.000 1.365 200 H HN 0.229 nan 8.280 nan 0.000 0.489 201 I N -0.673 119.954 120.570 0.095 0.000 2.567 201 I HA -0.140 4.030 4.170 -0.000 0.000 0.257 201 I C 1.580 177.728 176.117 0.052 0.000 1.184 201 I CA 1.382 62.707 61.300 0.041 0.000 1.451 201 I CB -0.341 37.654 38.000 -0.009 0.000 1.089 201 I HN 0.070 nan 8.210 nan 0.000 0.441 202 T N 1.145 115.742 114.554 0.071 0.000 2.962 202 T HA -0.113 4.237 4.350 -0.000 0.000 0.270 202 T C 1.942 176.652 174.700 0.017 0.000 1.088 202 T CA 1.899 64.043 62.100 0.074 0.000 1.127 202 T CB -0.537 68.368 68.868 0.063 0.000 0.883 202 T HN 0.723 nan 8.240 nan 0.000 0.493 203 T N 0.900 115.469 114.554 0.026 0.000 2.995 203 T HA 0.085 4.435 4.350 -0.000 0.000 0.269 203 T C 1.763 176.467 174.700 0.007 0.000 1.091 203 T CA 0.539 62.646 62.100 0.011 0.000 1.128 203 T CB -0.598 68.282 68.868 0.020 0.000 0.891 203 T HN 0.369 nan 8.240 nan 0.000 0.492 204 L N -0.119 121.112 121.223 0.013 0.000 2.554 204 L HA 0.395 4.735 4.340 -0.000 0.000 0.226 204 L C 0.550 177.427 176.870 0.012 0.000 1.137 204 L CA -0.170 54.675 54.840 0.007 0.000 0.863 204 L CB -0.324 41.736 42.059 0.001 0.000 0.985 204 L HN 0.241 nan 8.230 nan 0.000 0.451 205 L N 1.095 122.329 121.223 0.018 0.000 2.322 205 L HA 0.389 4.728 4.340 -0.000 0.000 0.281 205 L C 0.457 177.332 176.870 0.008 0.000 1.014 205 L CA -0.638 54.219 54.840 0.028 0.000 0.815 205 L CB 1.181 43.278 42.059 0.063 0.000 1.247 205 L HN 0.171 nan 8.230 nan 0.000 0.421 206 R N 4.530 125.043 120.500 0.022 0.000 2.738 206 R HA 0.439 4.779 4.340 -0.000 0.000 0.268 206 R C -2.400 173.891 176.300 -0.015 0.000 1.062 206 R CA -1.282 54.824 56.100 0.009 0.000 1.158 206 R CB -0.473 29.846 30.300 0.032 0.000 1.046 206 R HN 0.422 nan 8.270 nan 0.000 0.493 207 P HA 0.056 nan 4.420 nan 0.000 0.268 207 P C 0.346 177.619 177.300 -0.044 0.000 1.204 207 P CA 1.057 64.120 63.100 -0.061 0.000 0.768 207 P CB 0.946 32.615 31.700 -0.052 0.000 0.842 208 G N 1.766 110.519 108.800 -0.078 0.000 2.179 208 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.260 208 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.260 208 G C 0.650 175.492 174.900 -0.097 0.000 0.977 208 G CA -0.055 44.997 45.100 -0.080 0.000 0.641 208 G HN 0.889 nan 8.290 nan 0.000 0.533 209 G N -0.833 107.943 108.800 -0.040 0.000 2.634 209 G HA2 0.534 4.494 3.960 -0.000 0.000 0.255 209 G HA3 0.534 4.494 3.960 -0.000 0.000 0.255 209 G C -0.319 174.567 174.900 -0.024 0.000 1.205 209 G CA -0.311 44.825 45.100 0.061 0.000 0.884 209 G HN 0.484 nan 8.290 nan 0.000 0.549 210 H N -0.770 118.426 119.070 0.209 0.000 2.569 210 H HA 0.434 4.990 4.556 -0.001 0.000 0.357 210 H C -1.024 174.405 175.328 0.168 0.000 1.153 210 H CA -0.541 55.658 56.048 0.252 0.000 1.193 210 H CB 2.444 32.395 29.762 0.316 0.000 1.602 210 H HN 0.323 nan 8.280 nan 0.000 0.523 211 L N 3.552 124.923 121.223 0.247 0.000 2.349 211 L HA 0.352 4.692 4.340 -0.000 0.000 0.278 211 L C -1.507 175.340 176.870 -0.037 0.000 0.996 211 L CA -0.432 54.434 54.840 0.044 0.000 0.825 211 L CB 0.960 42.946 42.059 -0.122 0.000 1.243 211 L HN 0.454 nan 8.230 nan 0.000 0.412 212 L N 6.089 127.249 121.223 -0.105 0.000 2.262 212 L HA 0.489 4.829 4.340 -0.000 0.000 0.288 212 L C -0.896 175.835 176.870 -0.232 0.000 1.035 212 L CA -0.573 54.127 54.840 -0.234 0.000 0.820 212 L CB 1.460 43.407 42.059 -0.186 0.000 1.204 212 L HN 0.507 nan 8.230 nan 0.000 0.424 213 L N 5.641 126.676 121.223 -0.314 0.000 2.333 213 L HA 0.624 4.963 4.340 -0.000 0.000 0.280 213 L C -0.524 176.198 176.870 -0.247 0.000 1.004 213 L CA -0.078 54.653 54.840 -0.181 0.000 0.820 213 L CB 1.471 43.519 42.059 -0.019 0.000 1.247 213 L HN 0.365 nan 8.230 nan 0.000 0.416 214 I N 4.081 124.424 120.570 -0.378 0.000 2.509 214 I HA 0.850 5.019 4.170 -0.000 0.000 0.293 214 I C 0.296 175.632 176.117 -1.302 0.000 1.020 214 I CA -0.568 60.304 61.300 -0.712 0.000 1.088 214 I CB 1.983 39.712 38.000 -0.453 0.000 1.267 214 I HN 0.708 nan 8.210 nan 0.000 0.430 215 G N 3.033 110.632 108.800 -2.002 0.000 2.559 215 G HA2 0.645 4.605 3.960 -0.000 0.000 0.291 215 G HA3 0.645 4.605 3.960 -0.000 0.000 0.291 215 G C -1.693 172.909 174.900 -0.496 0.000 1.424 215 G CA -0.626 43.693 45.100 -1.302 0.000 0.786 215 G HN 0.757 nan 8.290 nan 0.000 0.485 216 A N -0.353 122.597 122.820 0.217 0.000 2.401 216 A HA 0.689 5.009 4.320 -0.000 0.000 0.259 216 A C -0.079 177.697 177.584 0.320 0.000 1.103 216 A CA -0.085 52.136 52.037 0.305 0.000 0.789 216 A CB 0.159 19.306 19.000 0.246 0.000 1.035 216 A HN 0.673 nan 8.150 nan 0.000 0.491 217 L N 2.015 123.383 121.223 0.242 0.000 2.295 217 L HA 0.397 4.737 4.340 -0.000 0.000 0.285 217 L C 0.179 177.090 176.870 0.068 0.000 1.035 217 L CA -0.370 54.573 54.840 0.172 0.000 0.806 217 L CB 1.069 43.221 42.059 0.155 0.000 1.214 217 L HN 0.818 nan 8.230 nan 0.000 0.426 218 E N 0.681 120.899 120.200 0.031 0.000 2.586 218 E HA -0.243 4.107 4.350 -0.000 0.000 0.259 218 E C -0.119 176.479 176.600 -0.005 0.000 1.107 218 E CA 0.809 57.211 56.400 0.003 0.000 0.754 218 E CB -1.101 28.594 29.700 -0.007 0.000 1.335 218 E HN 0.733 nan 8.360 nan 0.000 0.411 219 E N -0.027 120.180 120.200 0.012 0.000 2.266 219 E HA 0.377 4.727 4.350 -0.000 0.000 0.277 219 E C 0.853 177.470 176.600 0.028 0.000 1.018 219 E CA 0.538 56.925 56.400 -0.021 0.000 0.840 219 E CB 0.746 30.447 29.700 0.001 0.000 1.082 219 E HN 0.123 nan 8.360 nan 0.000 0.395 220 S N 3.989 119.697 115.700 0.014 0.000 2.589 220 S HA 0.195 4.665 4.470 -0.000 0.000 0.235 220 S C -0.110 174.660 174.600 0.282 0.000 1.051 220 S CA -0.763 57.526 58.200 0.148 0.000 0.978 220 S CB 0.185 63.501 63.200 0.193 0.000 0.929 220 S HN 0.626 nan 8.310 nan 0.000 0.523 221 W N 0.340 121.721 121.300 0.135 0.000 3.066 221 W HA 0.677 5.337 4.660 -0.000 0.000 0.330 221 W C -2.065 174.595 176.519 0.234 0.000 1.253 221 W CA -1.582 55.845 57.345 0.136 0.000 1.187 221 W CB 0.283 29.771 29.460 0.047 0.000 1.434 221 W HN 0.188 nan 8.180 nan 0.000 0.572 222 Y N -0.208 120.324 120.300 0.388 0.000 2.656 222 Y HA 0.765 5.315 4.550 -0.000 0.000 0.334 222 Y C -1.923 174.199 175.900 0.371 0.000 1.179 222 Y CA -1.727 56.522 58.100 0.249 0.000 1.050 222 Y CB 1.137 39.628 38.460 0.053 0.000 1.308 222 Y HN 0.406 nan 8.280 nan 0.000 0.456 223 L N 2.534 123.948 121.223 0.319 0.000 2.331 223 L HA 0.883 5.223 4.340 -0.000 0.000 0.275 223 L C -0.176 176.754 176.870 0.101 0.000 1.022 223 L CA -1.079 53.834 54.840 0.123 0.000 0.812 223 L CB 2.039 44.199 42.059 0.169 0.000 1.257 223 L HN 0.951 nan 8.230 nan 0.000 0.435 224 A N 2.023 124.817 122.820 -0.043 0.000 3.453 224 A HA 0.650 4.970 4.320 -0.000 0.000 0.262 224 A C 0.267 177.761 177.584 -0.150 0.000 1.026 224 A CA 0.224 52.197 52.037 -0.106 0.000 0.938 224 A CB 0.195 18.993 19.000 -0.338 0.000 1.246 224 A HN 1.010 nan 8.150 nan 0.000 0.546 225 G N 0.533 109.290 108.800 -0.072 0.000 2.936 225 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.237 225 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.237 225 G C 0.598 175.472 174.900 -0.043 0.000 1.403 225 G CA 0.271 45.338 45.100 -0.055 0.000 1.011 225 G HN 0.290 nan 8.290 nan 0.000 0.568 226 E N 1.407 121.582 120.200 -0.041 0.000 2.299 226 E HA 0.337 4.686 4.350 -0.000 0.000 0.193 226 E C 1.643 178.209 176.600 -0.056 0.000 0.998 226 E CA 0.899 57.276 56.400 -0.039 0.000 0.851 226 E CB -0.238 29.448 29.700 -0.024 0.000 0.795 226 E HN 1.070 nan 8.360 nan 0.000 0.492 227 A N 2.095 124.874 122.820 -0.069 0.000 2.444 227 A HA 0.206 4.526 4.320 -0.000 0.000 0.273 227 A C 0.263 177.766 177.584 -0.134 0.000 1.136 227 A CA -0.048 51.929 52.037 -0.101 0.000 0.799 227 A CB -0.288 18.651 19.000 -0.102 0.000 1.081 227 A HN 0.004 nan 8.150 nan 0.000 0.509 228 R N 3.382 123.803 120.500 -0.131 0.000 2.247 228 R HA 0.522 4.862 4.340 -0.000 0.000 0.329 228 R C -1.302 174.911 176.300 -0.146 0.000 1.014 228 R CA -0.359 55.665 56.100 -0.127 0.000 0.907 228 R CB 0.068 30.280 30.300 -0.146 0.000 1.146 228 R HN 0.651 nan 8.270 nan 0.000 0.499 229 L N 2.089 123.163 121.223 -0.249 0.000 2.375 229 L HA 0.485 4.824 4.340 -0.000 0.000 0.268 229 L C 0.373 177.227 176.870 -0.026 0.000 1.058 229 L CA -0.484 54.194 54.840 -0.269 0.000 0.803 229 L CB 1.952 43.658 42.059 -0.588 0.000 1.212 229 L HN 0.459 nan 8.230 nan 0.000 0.451 230 T N 1.288 115.866 114.554 0.041 0.000 2.795 230 T HA 0.627 4.977 4.350 -0.000 0.000 0.282 230 T C -0.497 174.336 174.700 0.221 0.000 0.980 230 T CA -0.390 61.801 62.100 0.151 0.000 1.012 230 T CB 1.265 70.198 68.868 0.108 0.000 0.936 230 T HN 0.252 nan 8.240 nan 0.000 0.457 231 V N 3.385 123.447 119.914 0.247 0.000 2.656 231 V HA 0.436 4.556 4.120 -0.000 0.000 0.307 231 V C 0.094 176.295 176.094 0.178 0.000 1.051 231 V CA -1.020 61.430 62.300 0.251 0.000 0.893 231 V CB 2.024 34.009 31.823 0.269 0.000 0.999 231 V HN 0.689 nan 8.190 nan 0.000 0.426 232 V N 7.353 127.363 119.914 0.161 0.000 2.479 232 V HA 0.344 4.464 4.120 -0.000 0.000 0.281 232 V C -2.137 173.983 176.094 0.044 0.000 1.031 232 V CA -1.413 60.942 62.300 0.091 0.000 1.038 232 V CB 1.447 33.315 31.823 0.075 0.000 0.981 232 V HN 0.836 nan 8.190 nan 0.000 0.478 233 P HA 0.316 nan 4.420 nan 0.000 0.276 233 P C -0.824 176.435 177.300 -0.068 0.000 1.243 233 P CA 0.120 63.220 63.100 -0.001 0.000 0.768 233 P CB 1.065 32.771 31.700 0.011 0.000 0.856 234 V N 0.660 120.513 119.914 -0.102 0.000 3.074 234 V HA 0.896 5.016 4.120 -0.000 0.000 0.314 234 V C -0.091 175.921 176.094 -0.137 0.000 1.117 234 V CA -0.975 61.208 62.300 -0.196 0.000 1.014 234 V CB 1.843 33.417 31.823 -0.415 0.000 1.057 234 V HN 0.584 nan 8.190 nan 0.000 0.438 235 S N -0.028 115.576 115.700 -0.160 0.000 2.739 235 S HA 0.488 4.958 4.470 -0.000 0.000 0.306 235 S C 0.821 175.321 174.600 -0.165 0.000 1.115 235 S CA 0.200 58.333 58.200 -0.112 0.000 0.985 235 S CB 1.706 64.857 63.200 -0.082 0.000 1.133 235 S HN 1.063 nan 8.310 nan 0.000 0.541 236 E N 0.364 120.500 120.200 -0.106 0.000 2.051 236 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 236 E C 1.319 177.836 176.600 -0.138 0.000 0.991 236 E CA 1.419 57.746 56.400 -0.122 0.000 0.799 236 E CB -0.148 29.538 29.700 -0.023 0.000 0.748 236 E HN 0.657 nan 8.360 nan 0.000 0.449 237 E N 0.758 120.901 120.200 -0.094 0.000 2.106 237 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 237 E C 1.933 178.473 176.600 -0.101 0.000 0.984 237 E CA 0.979 57.331 56.400 -0.080 0.000 0.806 237 E CB -0.163 29.506 29.700 -0.052 0.000 0.750 237 E HN 0.474 nan 8.360 nan 0.000 0.458 238 E N 0.407 120.529 120.200 -0.131 0.000 2.077 238 E HA -0.125 4.224 4.350 -0.000 0.000 0.193 238 E C 2.185 178.675 176.600 -0.182 0.000 0.989 238 E CA 1.111 57.420 56.400 -0.152 0.000 0.800 238 E CB 0.006 29.591 29.700 -0.193 0.000 0.746 238 E HN 0.037 nan 8.360 nan 0.000 0.452 239 V N 1.200 120.951 119.914 -0.273 0.000 2.358 239 V HA -0.251 3.868 4.120 -0.000 0.000 0.246 239 V C 2.434 178.431 176.094 -0.161 0.000 1.047 239 V CA 1.795 63.913 62.300 -0.303 0.000 1.035 239 V CB -0.493 30.927 31.823 -0.670 0.000 0.658 239 V HN 0.208 nan 8.190 nan 0.000 0.452 240 R N 0.074 120.492 120.500 -0.137 0.000 2.073 240 R HA -0.236 4.104 4.340 -0.000 0.000 0.234 240 R C 2.391 178.666 176.300 -0.041 0.000 1.134 240 R CA 2.075 58.128 56.100 -0.078 0.000 0.952 240 R CB -0.238 30.027 30.300 -0.059 0.000 0.850 240 R HN 0.503 nan 8.270 nan 0.000 0.433 241 E N 0.524 120.701 120.200 -0.039 0.000 2.077 241 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 241 E C 1.639 178.246 176.600 0.012 0.000 0.989 241 E CA 1.809 58.200 56.400 -0.015 0.000 0.800 241 E CB -0.288 29.399 29.700 -0.021 0.000 0.746 241 E HN 0.427 nan 8.360 nan 0.000 0.452 242 A N 0.293 123.129 122.820 0.027 0.000 1.933 242 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 242 A C 2.343 179.975 177.584 0.079 0.000 1.175 242 A CA 1.411 53.495 52.037 0.078 0.000 0.628 242 A CB -0.685 18.424 19.000 0.182 0.000 0.814 242 A HN 0.335 nan 8.150 nan 0.000 0.444 243 L N -0.840 120.412 121.223 0.049 0.000 1.994 243 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 243 L C 2.564 179.541 176.870 0.180 0.000 1.071 243 L CA 1.260 56.145 54.840 0.076 0.000 0.745 243 L CB -0.673 41.354 42.059 -0.054 0.000 0.892 243 L HN 0.229 nan 8.230 nan 0.000 0.431 244 V N -0.131 119.834 119.914 0.085 0.000 2.282 244 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 244 V C 2.651 178.775 176.094 0.050 0.000 1.057 244 V CA 2.064 64.400 62.300 0.060 0.000 1.032 244 V CB -0.611 31.224 31.823 0.021 0.000 0.645 244 V HN 0.404 nan 8.190 nan 0.000 0.447 245 R N -0.040 120.488 120.500 0.047 0.000 2.200 245 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 245 R C 2.101 178.420 176.300 0.033 0.000 1.127 245 R CA 1.591 57.710 56.100 0.032 0.000 0.989 245 R CB -0.263 30.056 30.300 0.033 0.000 0.869 245 R HN 0.487 nan 8.270 nan 0.000 0.459 246 S N -1.715 114.032 115.700 0.078 0.000 2.535 246 S HA 0.243 4.713 4.470 -0.000 0.000 0.214 246 S C 0.563 175.109 174.600 -0.089 0.000 0.980 246 S CA 0.455 58.688 58.200 0.056 0.000 0.907 246 S CB 1.358 64.676 63.200 0.196 0.000 0.790 246 S HN 0.615 nan 8.310 nan 0.000 0.510 247 G N 0.929 109.675 108.800 -0.089 0.000 2.226 247 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.176 247 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.176 247 G C -0.516 174.176 174.900 -0.346 0.000 1.042 247 G CA -0.665 44.308 45.100 -0.211 0.000 0.732 247 G HN 0.398 nan 8.290 nan 0.000 0.494 248 Y N -0.284 119.983 120.300 -0.055 0.000 2.468 248 Y HA 0.638 5.188 4.550 -0.001 0.000 0.342 248 Y C 0.594 176.445 175.900 -0.081 0.000 1.021 248 Y CA -0.964 57.094 58.100 -0.071 0.000 1.079 248 Y CB 1.675 40.097 38.460 -0.064 0.000 1.226 248 Y HN 0.086 nan 8.280 nan 0.000 0.460 249 K N 2.204 122.640 120.400 0.060 0.000 2.227 249 K HA 0.478 4.797 4.320 -0.000 0.000 0.280 249 K C -1.287 175.285 176.600 -0.047 0.000 1.041 249 K CA -0.457 55.819 56.287 -0.019 0.000 0.905 249 K CB 0.701 33.155 32.500 -0.076 0.000 1.068 249 K HN 0.505 nan 8.250 nan 0.000 0.470 250 V N 6.688 126.566 119.914 -0.061 0.000 2.405 250 V HA 0.125 4.245 4.120 -0.000 0.000 0.264 250 V C 1.252 177.247 176.094 -0.164 0.000 1.048 250 V CA -0.315 61.927 62.300 -0.097 0.000 0.966 250 V CB 0.871 32.658 31.823 -0.060 0.000 1.015 250 V HN 0.796 nan 8.190 nan 0.000 0.477 251 R N 2.279 122.600 120.500 -0.298 0.000 2.140 251 R HA 0.190 4.529 4.340 -0.000 0.000 0.213 251 R C 0.009 176.184 176.300 -0.208 0.000 1.059 251 R CA 0.431 56.259 56.100 -0.453 0.000 1.000 251 R CB 0.215 29.800 30.300 -1.192 0.000 0.910 251 R HN 0.738 nan 8.270 nan 0.000 0.455 252 D N -0.546 119.830 120.400 -0.040 0.000 2.886 252 D HA 0.290 4.930 4.640 -0.000 0.000 0.216 252 D C -1.990 174.393 176.300 0.138 0.000 1.256 252 D CA -0.534 53.550 54.000 0.141 0.000 0.844 252 D CB 1.427 42.454 40.800 0.378 0.000 1.669 252 D HN -0.182 nan 8.370 nan 0.000 0.513 253 L N 4.152 125.470 121.223 0.157 0.000 2.518 253 L HA 0.524 4.863 4.340 -0.000 0.000 0.262 253 L C -1.202 175.820 176.870 0.254 0.000 0.982 253 L CA -0.323 54.623 54.840 0.177 0.000 0.873 253 L CB 0.900 43.011 42.059 0.087 0.000 1.198 253 L HN 0.549 nan 8.230 nan 0.000 0.427 254 R N 1.867 122.604 120.500 0.394 0.000 2.778 254 R HA 0.922 5.261 4.340 -0.000 0.000 0.277 254 R C -1.042 175.618 176.300 0.601 0.000 0.977 254 R CA -0.744 55.629 56.100 0.455 0.000 0.950 254 R CB 1.780 32.358 30.300 0.464 0.000 1.165 254 R HN 0.414 nan 8.270 nan 0.000 0.474 255 T N 1.654 116.494 114.554 0.476 0.000 2.841 255 T HA 0.287 4.637 4.350 -0.000 0.000 0.283 255 T C -1.727 173.018 174.700 0.076 0.000 1.000 255 T CA -0.539 61.736 62.100 0.293 0.000 0.977 255 T CB 0.940 69.900 68.868 0.153 0.000 0.979 255 T HN 0.541 nan 8.240 nan 0.000 0.446 256 Y N 3.381 123.365 120.300 -0.527 0.000 2.364 256 Y HA 0.655 5.205 4.550 -0.000 0.000 0.340 256 Y C -0.881 174.753 175.900 -0.442 0.000 0.975 256 Y CA -1.203 56.381 58.100 -0.860 0.000 1.089 256 Y CB 0.715 37.975 38.460 -1.999 0.000 1.192 256 Y HN 0.563 nan 8.280 nan 0.000 0.454 257 I N 7.596 127.690 120.570 -0.793 0.000 2.325 257 I HA 0.161 4.331 4.170 -0.000 0.000 0.291 257 I C -0.117 175.577 176.117 -0.705 0.000 1.019 257 I CA -0.740 60.235 61.300 -0.542 0.000 1.302 257 I CB 1.225 39.015 38.000 -0.350 0.000 1.401 257 I HN 0.674 nan 8.210 nan 0.000 0.485 258 M N 10.220 129.618 119.600 -0.336 0.000 2.427 258 M HA 0.201 4.681 4.480 -0.000 0.000 0.345 258 M C -2.286 173.889 176.300 -0.208 0.000 1.653 258 M CA -1.170 54.013 55.300 -0.195 0.000 1.138 258 M CB -0.193 32.357 32.600 -0.084 0.000 1.995 258 M HN 0.199 nan 8.290 nan 0.000 0.459 259 P HA 0.200 nan 4.420 nan 0.000 0.272 259 P C -0.157 177.087 177.300 -0.093 0.000 1.223 259 P CA -0.156 62.873 63.100 -0.119 0.000 0.784 259 P CB 0.502 32.191 31.700 -0.017 0.000 0.923 260 A N 2.211 125.012 122.820 -0.032 0.000 1.892 260 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 260 A C 2.010 179.586 177.584 -0.013 0.000 1.188 260 A CA 1.969 53.994 52.037 -0.020 0.000 0.631 260 A CB -1.879 17.125 19.000 0.007 0.000 0.822 260 A HN 0.837 nan 8.150 nan 0.000 0.447 261 H N -0.592 118.456 119.070 -0.037 0.000 2.521 261 H HA 0.074 4.630 4.556 -0.000 0.000 0.286 261 H C 1.348 176.655 175.328 -0.035 0.000 1.034 261 H CA 1.363 57.392 56.048 -0.031 0.000 1.278 261 H CB -0.316 29.430 29.762 -0.027 0.000 1.386 261 H HN 0.456 nan 8.280 nan 0.000 0.567 262 L N 0.524 121.399 121.223 -0.580 0.000 2.607 262 L HA 0.094 4.434 4.340 -0.000 0.000 0.228 262 L C 0.564 177.294 176.870 -0.234 0.000 1.123 262 L CA -0.035 54.531 54.840 -0.456 0.000 0.890 262 L CB 0.217 42.017 42.059 -0.433 0.000 1.103 262 L HN 0.092 nan 8.230 nan 0.000 0.468 263 Q N 0.993 120.694 119.800 -0.166 0.000 2.441 263 Q HA 0.092 4.431 4.340 -0.000 0.000 0.234 263 Q C 0.727 176.680 176.000 -0.079 0.000 1.078 263 Q CA -0.011 55.721 55.803 -0.119 0.000 0.907 263 Q CB 0.657 29.339 28.738 -0.094 0.000 1.269 263 Q HN 0.202 nan 8.270 nan 0.000 0.502 264 T N -0.268 114.238 114.554 -0.081 0.000 3.092 264 T HA 0.369 4.719 4.350 -0.000 0.000 0.258 264 T C 1.128 175.833 174.700 0.008 0.000 1.031 264 T CA 0.060 62.134 62.100 -0.042 0.000 0.925 264 T CB 0.319 69.148 68.868 -0.065 0.000 1.036 264 T HN 0.755 nan 8.240 nan 0.000 0.544 265 G N 1.397 110.219 108.800 0.037 0.000 2.143 265 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.249 265 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.249 265 G C 0.866 175.906 174.900 0.234 0.000 0.981 265 G CA 0.548 45.748 45.100 0.167 0.000 0.665 265 G HN 1.289 nan 8.290 nan 0.000 0.528 266 V N -2.200 117.759 119.914 0.075 0.000 3.354 266 V HA 0.504 4.624 4.120 -0.000 0.000 0.258 266 V C 0.542 176.646 176.094 0.016 0.000 1.159 266 V CA 1.543 63.899 62.300 0.093 0.000 1.125 266 V CB -0.165 31.647 31.823 -0.018 0.000 0.774 266 V HN 0.770 nan 8.190 nan 0.000 0.464 267 D N -0.534 119.651 120.400 -0.359 0.000 2.851 267 D HA 0.267 4.907 4.640 -0.000 0.000 0.339 267 D C -0.715 174.904 176.300 -1.135 0.000 1.347 267 D CA 0.236 53.678 54.000 -0.929 0.000 0.888 267 D CB 0.088 40.646 40.800 -0.403 0.000 1.431 267 D HN 0.131 nan 8.370 nan 0.000 0.509 268 D N -0.276 119.472 120.400 -1.085 0.000 2.599 268 D HA 0.130 4.770 4.640 -0.000 0.000 0.249 268 D C 0.237 176.345 176.300 -0.320 0.000 1.313 268 D CA -0.345 53.295 54.000 -0.600 0.000 0.815 268 D CB -0.148 40.337 40.800 -0.525 0.000 1.077 268 D HN 0.388 nan 8.370 nan 0.000 0.492 269 V N 0.657 120.402 119.914 -0.282 0.000 2.694 269 V HA 0.092 4.211 4.120 -0.000 0.000 0.306 269 V C 0.750 176.781 176.094 -0.105 0.000 1.054 269 V CA 0.203 62.417 62.300 -0.143 0.000 1.161 269 V CB 1.229 32.989 31.823 -0.104 0.000 0.916 269 V HN -0.033 nan 8.190 nan 0.000 0.490 270 K N 4.587 124.952 120.400 -0.060 0.000 2.354 270 K HA 0.418 4.738 4.320 -0.000 0.000 0.194 270 K C 0.549 177.116 176.600 -0.055 0.000 1.045 270 K CA 0.910 57.161 56.287 -0.059 0.000 1.026 270 K CB 0.893 33.367 32.500 -0.044 0.000 0.866 270 K HN 1.043 nan 8.250 nan 0.000 0.530 271 G N -0.154 108.640 108.800 -0.011 0.000 2.495 271 G HA2 0.423 4.382 3.960 -0.000 0.000 0.294 271 G HA3 0.423 4.382 3.960 -0.000 0.000 0.294 271 G C -1.766 173.191 174.900 0.096 0.000 1.397 271 G CA -0.588 44.517 45.100 0.008 0.000 0.790 271 G HN -0.165 nan 8.290 nan 0.000 0.486 272 V N 0.481 120.452 119.914 0.095 0.000 2.638 272 V HA 0.697 4.817 4.120 -0.000 0.000 0.306 272 V C -0.670 175.535 176.094 0.186 0.000 1.052 272 V CA -0.738 61.638 62.300 0.126 0.000 0.885 272 V CB 1.287 33.182 31.823 0.119 0.000 0.999 272 V HN 0.924 nan 8.190 nan 0.000 0.424 273 F N 3.106 123.186 119.950 0.217 0.000 2.458 273 F HA 0.874 5.400 4.527 -0.001 0.000 0.330 273 F C -1.148 174.899 175.800 0.412 0.000 1.082 273 F CA -1.475 56.701 58.000 0.294 0.000 0.995 273 F CB 1.359 40.443 39.000 0.140 0.000 1.170 273 F HN 0.400 nan 8.300 nan 0.000 0.478 274 F N 2.910 123.146 119.950 0.475 0.000 2.507 274 F HA 0.791 5.318 4.527 -0.001 0.000 0.328 274 F C -1.232 174.723 175.800 0.257 0.000 1.136 274 F CA -1.025 57.103 58.000 0.213 0.000 0.930 274 F CB 1.266 40.254 39.000 -0.020 0.000 1.166 274 F HN 0.918 nan 8.300 nan 0.000 0.436 275 A N 5.761 128.286 122.820 -0.491 0.000 2.318 275 A HA 0.524 4.843 4.320 -0.000 0.000 0.317 275 A C -2.131 175.107 177.584 -0.578 0.000 1.159 275 A CA -0.456 51.372 52.037 -0.349 0.000 0.799 275 A CB 0.446 19.400 19.000 -0.077 0.000 1.194 275 A HN 0.812 nan 8.150 nan 0.000 0.479 276 W N 3.472 124.461 121.300 -0.520 0.000 2.314 276 W HA 0.664 5.323 4.660 -0.001 0.000 0.310 276 W C -0.494 175.933 176.519 -0.154 0.000 1.075 276 W CA -1.154 56.007 57.345 -0.307 0.000 1.253 276 W CB 0.936 30.327 29.460 -0.114 0.000 1.238 276 W HN 0.934 nan 8.180 nan 0.000 0.440 277 A N 5.459 128.367 122.820 0.147 0.000 2.414 277 A HA 0.610 4.929 4.320 -0.000 0.000 0.306 277 A C -1.453 176.212 177.584 0.135 0.000 1.054 277 A CA -0.746 51.273 52.037 -0.029 0.000 0.724 277 A CB 1.906 20.750 19.000 -0.260 0.000 1.267 277 A HN 0.605 nan 8.150 nan 0.000 0.418 278 Q N 1.498 121.337 119.800 0.065 0.000 2.331 278 Q HA 0.371 4.711 4.340 -0.000 0.000 0.267 278 Q C -0.558 175.470 176.000 0.046 0.000 1.006 278 Q CA -0.616 55.152 55.803 -0.058 0.000 0.818 278 Q CB 1.255 29.807 28.738 -0.310 0.000 1.276 278 Q HN 0.719 nan 8.270 nan 0.000 0.450 279 K N 2.979 123.356 120.400 -0.039 0.000 2.412 279 K HA 0.141 4.460 4.320 -0.000 0.000 0.281 279 K C -0.835 175.631 176.600 -0.224 0.000 1.027 279 K CA -0.282 55.805 56.287 -0.334 0.000 0.989 279 K CB 0.606 32.897 32.500 -0.348 0.000 0.935 279 K HN 0.426 nan 8.250 nan 0.000 0.475 280 V N 3.481 123.255 119.914 -0.233 0.000 2.614 280 V HA 0.543 4.662 4.120 -0.000 0.000 0.291 280 V C 0.893 176.908 176.094 -0.131 0.000 1.049 280 V CA 0.548 62.759 62.300 -0.148 0.000 1.038 280 V CB 0.693 32.442 31.823 -0.123 0.000 0.980 280 V HN 1.088 nan 8.190 nan 0.000 0.481 281 G N 0.000 108.745 108.800 -0.091 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925