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 3kpy_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 0.000 177.305 177.300 0.009 0.000 1.155 14 P CA 0.000 63.105 63.100 0.009 0.000 0.800 14 P CB 0.000 31.704 31.700 0.007 0.000 0.726 15 D N -0.066 120.337 120.400 0.006 0.000 2.757 15 D HA 0.459 5.098 4.640 -0.000 0.000 0.249 15 D C 0.532 176.830 176.300 -0.003 0.000 1.168 15 D CA 0.045 54.047 54.000 0.004 0.000 0.870 15 D CB 1.655 42.458 40.800 0.004 0.000 1.411 15 D HN -0.011 nan 8.370 nan 0.000 0.525 16 S N 2.276 117.972 115.700 -0.007 0.000 2.528 16 S HA 0.148 4.617 4.470 -0.000 0.000 0.219 16 S C 2.024 176.596 174.600 -0.048 0.000 0.985 16 S CA 0.281 58.462 58.200 -0.031 0.000 0.914 16 S CB 0.098 63.281 63.200 -0.029 0.000 0.776 16 S HN 0.512 nan 8.310 nan 0.000 0.526 17 A N 3.422 126.229 122.820 -0.023 0.000 1.892 17 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 17 A C 0.091 177.664 177.584 -0.019 0.000 1.188 17 A CA 1.678 53.705 52.037 -0.017 0.000 0.631 17 A CB -1.899 17.101 19.000 0.001 0.000 0.822 17 A HN 0.496 nan 8.150 nan 0.000 0.447 18 P HA -0.105 nan 4.420 nan 0.000 0.211 18 P C 1.849 179.142 177.300 -0.012 0.000 1.179 18 P CA 1.775 64.872 63.100 -0.005 0.000 0.910 18 P CB -0.557 31.142 31.700 -0.002 0.000 0.785 19 G N -0.169 108.616 108.800 -0.024 0.000 2.469 19 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.219 19 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.219 19 G C 1.561 176.431 174.900 -0.049 0.000 1.150 19 G CA 0.867 45.951 45.100 -0.027 0.000 0.763 19 G HN 0.341 nan 8.290 nan 0.000 0.561 20 Q N 0.085 119.818 119.800 -0.113 0.000 2.170 20 Q HA 0.058 4.398 4.340 -0.000 0.000 0.203 20 Q C 2.960 178.943 176.000 -0.029 0.000 0.976 20 Q CA 1.037 56.746 55.803 -0.156 0.000 0.858 20 Q CB -0.203 28.387 28.738 -0.245 0.000 0.907 20 Q HN 0.514 nan 8.270 nan 0.000 0.433 21 A N 1.041 123.860 122.820 -0.003 0.000 1.897 21 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 21 A C 2.303 179.916 177.584 0.049 0.000 1.181 21 A CA 1.311 53.369 52.037 0.035 0.000 0.620 21 A CB -0.669 18.350 19.000 0.031 0.000 0.821 21 A HN 0.374 nan 8.150 nan 0.000 0.443 22 A N -0.367 122.474 122.820 0.036 0.000 1.908 22 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 22 A C 2.237 179.862 177.584 0.069 0.000 1.181 22 A CA 1.890 53.954 52.037 0.044 0.000 0.627 22 A CB -1.000 18.019 19.000 0.032 0.000 0.818 22 A HN 0.373 nan 8.150 nan 0.000 0.445 23 V N -0.164 119.798 119.914 0.080 0.000 2.261 23 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 23 V C 3.087 179.300 176.094 0.199 0.000 1.047 23 V CA 2.104 64.495 62.300 0.151 0.000 1.015 23 V CB -1.305 30.607 31.823 0.149 0.000 0.642 23 V HN 0.630 nan 8.190 nan 0.000 0.446 24 A N -0.703 122.179 122.820 0.103 0.000 1.908 24 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 24 A C 2.564 180.289 177.584 0.236 0.000 1.181 24 A CA 2.335 54.463 52.037 0.151 0.000 0.627 24 A CB -0.841 18.272 19.000 0.189 0.000 0.818 24 A HN 0.507 nan 8.150 nan 0.000 0.445 25 S N -0.293 115.501 115.700 0.157 0.000 2.353 25 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 25 S C 2.208 176.878 174.600 0.116 0.000 1.035 25 S CA 1.800 60.074 58.200 0.124 0.000 1.025 25 S CB -0.546 62.701 63.200 0.078 0.000 0.902 25 S HN 0.890 nan 8.310 nan 0.000 0.440 26 A N -0.298 122.574 122.820 0.087 0.000 1.933 26 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 26 A C 1.922 179.507 177.584 0.002 0.000 1.175 26 A CA 1.548 53.587 52.037 0.002 0.000 0.628 26 A CB -1.081 17.872 19.000 -0.079 0.000 0.814 26 A HN 0.726 nan 8.150 nan 0.000 0.444 27 Y N -0.110 120.258 120.300 0.113 0.000 2.571 27 Y HA -0.112 4.437 4.550 -0.000 0.000 0.294 27 Y C 2.440 178.469 175.900 0.214 0.000 1.141 27 Y CA 1.054 59.255 58.100 0.169 0.000 1.308 27 Y CB 0.133 38.656 38.460 0.105 0.000 1.002 27 Y HN 0.290 nan 8.280 nan 0.000 0.551 28 Q N -0.026 119.947 119.800 0.288 0.000 2.291 28 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 28 Q C 1.695 177.800 176.000 0.175 0.000 0.976 28 Q CA 1.207 57.139 55.803 0.215 0.000 0.875 28 Q CB -0.161 28.671 28.738 0.156 0.000 0.927 28 Q HN 0.423 nan 8.270 nan 0.000 0.450 29 R N -1.069 119.520 120.500 0.148 0.000 2.334 29 R HA 0.134 4.473 4.340 -0.000 0.000 0.216 29 R C 0.026 176.395 176.300 0.116 0.000 0.905 29 R CA -0.373 55.784 56.100 0.095 0.000 1.064 29 R CB 0.117 30.435 30.300 0.029 0.000 1.046 29 R HN 0.038 nan 8.270 nan 0.000 0.508 30 F N 2.458 122.433 119.950 0.042 0.000 2.590 30 F HA -0.037 4.490 4.527 -0.000 0.000 0.389 30 F C -0.112 175.741 175.800 0.088 0.000 1.049 30 F CA 0.375 58.410 58.000 0.058 0.000 1.199 30 F CB 0.404 39.514 39.000 0.184 0.000 1.058 30 F HN -0.017 nan 8.300 nan 0.000 0.556 31 E N 8.566 128.535 120.200 -0.385 0.000 2.073 31 E HA 0.161 4.511 4.350 -0.000 0.000 0.269 31 E C -1.943 174.479 176.600 -0.297 0.000 0.917 31 E CA -1.780 54.505 56.400 -0.191 0.000 0.757 31 E CB 1.312 30.947 29.700 -0.109 0.000 1.111 31 E HN 0.459 nan 8.360 nan 0.000 0.410 32 P HA -0.198 nan 4.420 nan 0.000 0.215 32 P C 1.243 178.616 177.300 0.121 0.000 1.157 32 P CA 0.992 64.205 63.100 0.188 0.000 0.874 32 P CB 0.325 32.192 31.700 0.278 0.000 0.790 33 R N -0.450 120.099 120.500 0.081 0.000 2.081 33 R HA -0.011 4.329 4.340 -0.000 0.000 0.235 33 R C 2.244 178.571 176.300 0.044 0.000 1.131 33 R CA 1.767 57.913 56.100 0.077 0.000 0.960 33 R CB -1.745 28.604 30.300 0.081 0.000 0.856 33 R HN 0.161 nan 8.270 nan 0.000 0.436 34 A N 0.005 122.829 122.820 0.006 0.000 1.902 34 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 34 A C 2.118 179.702 177.584 0.000 0.000 1.181 34 A CA 1.293 53.324 52.037 -0.010 0.000 0.623 34 A CB -0.767 18.208 19.000 -0.042 0.000 0.818 34 A HN 0.418 nan 8.150 nan 0.000 0.443 35 Y N 0.468 120.683 120.300 -0.141 0.000 2.181 35 Y HA -0.153 4.397 4.550 -0.001 0.000 0.288 35 Y C 1.936 177.851 175.900 0.024 0.000 1.146 35 Y CA 1.789 59.852 58.100 -0.063 0.000 1.164 35 Y CB -0.291 38.105 38.460 -0.107 0.000 0.982 35 Y HN 0.220 nan 8.280 nan 0.000 0.515 36 L N 0.145 121.372 121.223 0.006 0.000 2.017 36 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 36 L C 2.768 179.560 176.870 -0.130 0.000 1.073 36 L CA 2.044 56.773 54.840 -0.185 0.000 0.745 36 L CB -0.632 41.142 42.059 -0.475 0.000 0.894 36 L HN 0.191 nan 8.230 nan 0.000 0.432 37 R N 0.283 120.763 120.500 -0.033 0.000 2.073 37 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 37 R C 2.061 178.313 176.300 -0.080 0.000 1.134 37 R CA 1.934 58.035 56.100 0.002 0.000 0.952 37 R CB -0.259 30.055 30.300 0.024 0.000 0.850 37 R HN 0.318 nan 8.270 nan 0.000 0.433 38 N N 0.438 119.060 118.700 -0.131 0.000 2.149 38 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 38 N C 0.805 176.134 175.510 -0.300 0.000 1.019 38 N CA 1.545 54.493 53.050 -0.170 0.000 0.857 38 N CB -0.166 38.245 38.487 -0.127 0.000 0.997 38 N HN 0.447 nan 8.380 nan 0.000 0.426 39 N N -1.598 116.812 118.700 -0.483 0.000 2.317 39 N HA 0.085 4.825 4.740 -0.000 0.000 0.199 39 N C 0.363 175.315 175.510 -0.930 0.000 1.145 39 N CA 0.222 52.793 53.050 -0.799 0.000 0.882 39 N CB 0.459 38.224 38.487 -1.203 0.000 1.113 39 N HN 0.285 nan 8.380 nan 0.000 0.486 40 Y N 0.694 120.852 120.300 -0.236 0.000 2.453 40 Y HA 0.475 5.025 4.550 -0.000 0.000 0.247 40 Y C 0.891 176.849 175.900 0.097 0.000 1.124 40 Y CA -0.496 57.550 58.100 -0.090 0.000 1.243 40 Y CB 0.695 38.969 38.460 -0.311 0.000 1.213 40 Y HN -0.096 nan 8.280 nan 0.000 0.523 41 A N 0.960 123.854 122.820 0.124 0.000 2.264 41 A HA 0.586 4.905 4.320 -0.000 0.000 0.304 41 A C -2.526 175.061 177.584 0.004 0.000 1.100 41 A CA -1.751 50.343 52.037 0.095 0.000 0.839 41 A CB 0.059 19.106 19.000 0.078 0.000 1.121 41 A HN -0.108 nan 8.150 nan 0.000 0.496 42 P HA 0.099 nan 4.420 nan 0.000 0.269 42 P C -1.726 175.553 177.300 -0.036 0.000 1.217 42 P CA -0.652 62.430 63.100 -0.029 0.000 0.783 42 P CB 0.108 31.792 31.700 -0.025 0.000 0.898 43 P HA 0.046 nan 4.420 nan 0.000 0.227 43 P C 1.062 178.330 177.300 -0.053 0.000 1.161 43 P CA 1.150 64.240 63.100 -0.016 0.000 0.788 43 P CB 0.299 32.016 31.700 0.028 0.000 0.822 44 R N -0.189 120.245 120.500 -0.111 0.000 2.148 44 R HA 0.041 4.381 4.340 -0.000 0.000 0.227 44 R C 2.245 178.458 176.300 -0.146 0.000 1.103 44 R CA 1.298 57.297 56.100 -0.168 0.000 0.983 44 R CB -0.760 29.381 30.300 -0.264 0.000 0.874 44 R HN 0.219 nan 8.270 nan 0.000 0.451 45 G N 0.582 109.332 108.800 -0.084 0.000 3.088 45 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 45 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 45 G C -0.274 174.563 174.900 -0.105 0.000 1.173 45 G CA -0.320 44.786 45.100 0.010 0.000 0.779 45 G HN 0.109 nan 8.290 nan 0.000 0.540 46 D N 0.730 121.066 120.400 -0.106 0.000 2.346 46 D HA 0.137 4.777 4.640 -0.000 0.000 0.260 46 D C 1.402 177.587 176.300 -0.192 0.000 1.252 46 D CA -0.193 53.734 54.000 -0.120 0.000 0.895 46 D CB 0.537 41.304 40.800 -0.055 0.000 1.097 46 D HN 0.058 nan 8.370 nan 0.000 0.489 47 L N 3.047 124.100 121.223 -0.283 0.000 2.592 47 L HA 0.058 4.398 4.340 -0.000 0.000 0.227 47 L C 1.979 178.688 176.870 -0.267 0.000 1.127 47 L CA -0.241 54.341 54.840 -0.430 0.000 0.884 47 L CB 0.014 41.678 42.059 -0.657 0.000 1.065 47 L HN 0.511 nan 8.230 nan 0.000 0.457 48 C N -0.339 118.883 119.300 -0.130 0.000 2.466 48 C HA -0.047 4.413 4.460 -0.000 0.000 0.278 48 C C 1.562 176.544 174.990 -0.014 0.000 1.288 48 C CA 0.052 59.044 59.018 -0.044 0.000 1.722 48 C CB -0.792 26.928 27.740 -0.034 0.000 2.017 48 C HN 0.472 nan 8.230 nan 0.000 0.488 49 N N 1.318 120.006 118.700 -0.021 0.000 2.405 49 N HA 0.088 4.828 4.740 -0.000 0.000 0.260 49 N C -1.890 173.640 175.510 0.033 0.000 1.152 49 N CA -1.168 51.890 53.050 0.014 0.000 0.948 49 N CB 1.173 39.677 38.487 0.028 0.000 1.111 49 N HN 0.210 nan 8.380 nan 0.000 0.485 50 P HA 0.019 nan 4.420 nan 0.000 0.226 50 P C 0.282 177.661 177.300 0.133 0.000 1.153 50 P CA 0.794 63.955 63.100 0.102 0.000 0.777 50 P CB 0.383 32.144 31.700 0.101 0.000 0.794 51 N N -0.657 118.121 118.700 0.131 0.000 2.336 51 N HA 0.053 4.793 4.740 -0.000 0.000 0.189 51 N C 1.158 176.819 175.510 0.250 0.000 1.113 51 N CA 0.306 53.470 53.050 0.189 0.000 0.858 51 N CB -0.030 38.541 38.487 0.140 0.000 0.970 51 N HN 0.117 nan 8.380 nan 0.000 0.471 52 G N -0.019 108.874 108.800 0.155 0.000 2.599 52 G HA2 0.193 4.153 3.960 -0.000 0.000 0.264 52 G HA3 0.193 4.153 3.960 -0.000 0.000 0.264 52 G C 1.108 175.973 174.900 -0.060 0.000 1.200 52 G CA -0.490 44.673 45.100 0.106 0.000 0.896 52 G HN 0.038 nan 8.290 nan 0.000 0.536 53 V N 1.449 121.236 119.914 -0.213 0.000 2.453 53 V HA 0.014 4.134 4.120 -0.000 0.000 0.247 53 V C 2.617 178.571 176.094 -0.233 0.000 1.048 53 V CA 2.836 64.786 62.300 -0.583 0.000 1.049 53 V CB -0.796 30.769 31.823 -0.431 0.000 0.672 53 V HN 0.833 nan 8.190 nan 0.000 0.457 54 G N 0.293 109.002 108.800 -0.152 0.000 2.459 54 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 54 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 54 G C -0.188 174.676 174.900 -0.060 0.000 1.183 54 G CA 1.180 46.230 45.100 -0.083 0.000 0.776 54 G HN 0.535 nan 8.290 nan 0.000 0.552 55 P HA -0.111 nan 4.420 nan 0.000 0.217 55 P C 1.271 178.628 177.300 0.095 0.000 1.150 55 P CA 0.975 64.061 63.100 -0.022 0.000 0.832 55 P CB -0.093 31.601 31.700 -0.010 0.000 0.787 56 W N 1.328 122.546 121.300 -0.136 0.000 2.355 56 W HA -0.134 4.526 4.660 0.000 0.000 0.309 56 W C 2.065 178.505 176.519 -0.132 0.000 1.206 56 W CA 1.682 58.938 57.345 -0.148 0.000 1.284 56 W CB -0.443 28.822 29.460 -0.326 0.000 1.145 56 W HN -0.206 nan 8.180 nan 0.000 0.502 57 K N -0.017 120.454 120.400 0.119 0.000 2.009 57 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 57 K C 2.019 178.585 176.600 -0.057 0.000 1.049 57 K CA 2.059 58.371 56.287 0.043 0.000 0.929 57 K CB -0.906 31.747 32.500 0.254 0.000 0.714 57 K HN 0.269 nan 8.250 nan 0.000 0.440 58 L N 0.373 121.636 121.223 0.065 0.000 2.079 58 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 58 L C 2.724 179.571 176.870 -0.039 0.000 1.081 58 L CA 1.231 56.134 54.840 0.104 0.000 0.752 58 L CB -0.386 41.810 42.059 0.229 0.000 0.896 58 L HN 0.202 nan 8.230 nan 0.000 0.433 59 R N -0.618 119.807 120.500 -0.125 0.000 2.075 59 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 59 R C 2.500 178.560 176.300 -0.401 0.000 1.126 59 R CA 1.819 57.796 56.100 -0.206 0.000 0.963 59 R CB -0.391 29.799 30.300 -0.183 0.000 0.858 59 R HN 0.379 nan 8.270 nan 0.000 0.435 60 C N 0.381 119.250 119.300 -0.718 0.000 2.413 60 C HA -0.109 4.351 4.460 -0.000 0.000 0.276 60 C C 2.505 176.956 174.990 -0.899 0.000 1.248 60 C CA 0.676 59.004 59.018 -1.150 0.000 1.742 60 C CB -0.926 25.625 27.740 -1.981 0.000 2.017 60 C HN 0.489 nan 8.230 nan 0.000 0.481 61 L N 0.829 121.754 121.223 -0.497 0.000 2.044 61 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 61 L C 2.898 179.755 176.870 -0.021 0.000 1.075 61 L CA 1.543 56.291 54.840 -0.152 0.000 0.747 61 L CB -0.850 41.266 42.059 0.095 0.000 0.903 61 L HN 0.310 nan 8.230 nan 0.000 0.435 62 A N -0.173 122.632 122.820 -0.024 0.000 1.865 62 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 62 A C 2.222 179.783 177.584 -0.039 0.000 1.191 62 A CA 1.879 53.933 52.037 0.028 0.000 0.623 62 A CB -0.689 18.310 19.000 -0.001 0.000 0.826 62 A HN 0.488 nan 8.150 nan 0.000 0.444 63 Q N -0.951 118.770 119.800 -0.133 0.000 2.112 63 Q HA -0.157 4.182 4.340 -0.000 0.000 0.206 63 Q C 2.217 178.099 176.000 -0.197 0.000 0.987 63 Q CA 2.026 57.746 55.803 -0.139 0.000 0.858 63 Q CB -0.545 28.099 28.738 -0.157 0.000 0.905 63 Q HN 0.702 nan 8.270 nan 0.000 0.420 64 T N 0.595 114.947 114.554 -0.337 0.000 2.708 64 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 64 T C 1.424 175.711 174.700 -0.688 0.000 1.037 64 T CA 1.192 62.926 62.100 -0.610 0.000 1.146 64 T CB -0.374 68.035 68.868 -0.765 0.000 0.865 64 T HN 0.213 nan 8.240 nan 0.000 0.435 65 F N 1.390 121.087 119.950 -0.421 0.000 2.365 65 F HA 0.081 4.608 4.527 -0.001 0.000 0.300 65 F C 2.553 178.126 175.800 -0.380 0.000 1.090 65 F CA 0.459 58.138 58.000 -0.535 0.000 1.408 65 F CB -0.296 38.359 39.000 -0.574 0.000 1.060 65 F HN 0.130 nan 8.300 nan 0.000 0.534 66 A N -0.151 122.638 122.820 -0.052 0.000 2.119 66 A HA -0.142 4.177 4.320 -0.000 0.000 0.217 66 A C 2.192 179.772 177.584 -0.007 0.000 1.153 66 A CA 1.652 53.695 52.037 0.011 0.000 0.692 66 A CB -1.244 17.761 19.000 0.008 0.000 0.799 66 A HN 0.401 nan 8.150 nan 0.000 0.458 67 T N -3.927 110.586 114.554 -0.068 0.000 3.007 67 T HA 0.251 4.600 4.350 -0.000 0.000 0.270 67 T C 1.652 176.361 174.700 0.014 0.000 1.107 67 T CA 1.305 63.401 62.100 -0.007 0.000 1.118 67 T CB -0.494 68.393 68.868 0.030 0.000 0.889 67 T HN 1.628 nan 8.240 nan 0.000 0.506 68 G N 1.284 110.077 108.800 -0.011 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 0.698 175.602 174.900 0.006 0.000 0.975 68 G CA 0.533 45.651 45.100 0.029 0.000 0.644 68 G HN 0.610 nan 8.290 nan 0.000 0.537 69 E N -0.743 119.446 120.200 -0.019 0.000 2.435 69 E HA 0.183 4.532 4.350 -0.000 0.000 0.195 69 E C 0.411 176.925 176.600 -0.144 0.000 1.029 69 E CA 0.611 57.030 56.400 0.032 0.000 0.865 69 E CB 0.500 30.352 29.700 0.254 0.000 0.833 69 E HN 0.372 nan 8.360 nan 0.000 0.510 70 V N 1.183 120.938 119.914 -0.264 0.000 2.284 70 V HA 0.269 4.389 4.120 -0.000 0.000 0.274 70 V C -0.262 175.818 176.094 -0.023 0.000 1.023 70 V CA -0.351 61.779 62.300 -0.284 0.000 0.808 70 V CB 1.161 32.682 31.823 -0.504 0.000 1.035 70 V HN -0.051 nan 8.190 nan 0.000 0.445 71 S N 2.508 118.200 115.700 -0.014 0.000 2.705 71 S HA 0.999 5.468 4.470 -0.000 0.000 0.280 71 S C -0.171 174.322 174.600 -0.178 0.000 1.174 71 S CA 0.254 58.261 58.200 -0.321 0.000 0.823 71 S CB 2.155 65.238 63.200 -0.194 0.000 1.162 71 S HN 1.287 nan 8.310 nan 0.000 0.487 72 G N 0.795 109.371 108.800 -0.373 0.000 2.350 72 G HA2 0.219 4.179 3.960 -0.000 0.000 0.276 72 G HA3 0.219 4.179 3.960 -0.000 0.000 0.276 72 G C -0.350 174.557 174.900 0.012 0.000 1.313 72 G CA 0.004 45.111 45.100 0.011 0.000 0.903 72 G HN 0.664 nan 8.290 nan 0.000 0.490 73 R N -0.773 119.845 120.500 0.197 0.000 2.146 73 R HA 0.291 4.631 4.340 -0.000 0.000 0.206 73 R C 1.044 177.541 176.300 0.328 0.000 1.049 73 R CA 1.636 57.847 56.100 0.184 0.000 1.029 73 R CB 0.092 30.457 30.300 0.109 0.000 0.949 73 R HN 0.798 nan 8.270 nan 0.000 0.471 74 T N -1.118 113.645 114.554 0.348 0.000 2.841 74 T HA 0.539 4.889 4.350 -0.000 0.000 0.283 74 T C -0.696 173.997 174.700 -0.012 0.000 1.000 74 T CA -0.812 61.398 62.100 0.184 0.000 0.977 74 T CB 1.981 70.901 68.868 0.087 0.000 0.979 74 T HN 0.107 nan 8.240 nan 0.000 0.446 75 L N 3.273 124.376 121.223 -0.200 0.000 2.408 75 L HA 0.764 5.103 4.340 -0.000 0.000 0.268 75 L C -1.620 175.116 176.870 -0.223 0.000 0.986 75 L CA -1.321 53.247 54.840 -0.454 0.000 0.820 75 L CB 1.575 43.112 42.059 -0.870 0.000 1.303 75 L HN 0.779 nan 8.230 nan 0.000 0.411 76 I N 3.268 123.728 120.570 -0.185 0.000 2.406 76 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 76 I C -1.089 174.951 176.117 -0.128 0.000 0.999 76 I CA -0.527 60.700 61.300 -0.122 0.000 1.124 76 I CB 1.824 39.776 38.000 -0.079 0.000 1.289 76 I HN 0.527 nan 8.210 nan 0.000 0.441 77 D N 7.320 127.646 120.400 -0.123 0.000 2.274 77 D HA 0.333 4.973 4.640 -0.000 0.000 0.239 77 D C -0.618 175.617 176.300 -0.108 0.000 1.104 77 D CA -0.288 53.635 54.000 -0.128 0.000 0.840 77 D CB 1.019 41.727 40.800 -0.154 0.000 1.100 77 D HN 0.168 nan 8.370 nan 0.000 0.477 78 I N 3.734 124.244 120.570 -0.101 0.000 2.297 78 I HA 0.325 4.494 4.170 -0.000 0.000 0.291 78 I C 1.264 177.326 176.117 -0.092 0.000 1.033 78 I CA -0.309 60.938 61.300 -0.090 0.000 1.253 78 I CB 0.448 38.398 38.000 -0.084 0.000 1.396 78 I HN 0.793 nan 8.210 nan 0.000 0.476 79 G N 4.585 113.329 108.800 -0.094 0.000 2.326 79 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.286 79 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.286 79 G C 0.876 175.719 174.900 -0.094 0.000 1.096 79 G CA 0.399 45.438 45.100 -0.101 0.000 1.003 79 G HN 0.607 nan 8.290 nan 0.000 0.503 80 S N -0.362 115.275 115.700 -0.106 0.000 2.400 80 S HA 0.221 4.691 4.470 -0.000 0.000 0.232 80 S C 2.527 177.069 174.600 -0.096 0.000 1.025 80 S CA 1.511 59.634 58.200 -0.128 0.000 0.993 80 S CB -0.424 62.689 63.200 -0.145 0.000 0.808 80 S HN 2.445 nan 8.310 nan 0.000 0.478 81 G N 2.061 110.806 108.800 -0.092 0.000 2.566 81 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 81 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 81 G C -2.282 172.621 174.900 0.005 0.000 1.225 81 G CA 0.202 45.258 45.100 -0.073 0.000 0.966 81 G HN 0.376 nan 8.290 nan 0.000 0.560 82 P HA 0.228 nan 4.420 nan 0.000 0.263 82 P C 0.398 177.759 177.300 0.102 0.000 1.448 82 P CA 1.274 64.458 63.100 0.141 0.000 0.983 82 P CB 0.116 31.959 31.700 0.240 0.000 1.481 83 T N -2.838 111.670 114.554 -0.077 0.000 2.912 83 T HA 0.465 4.814 4.350 -0.000 0.000 0.288 83 T C 0.728 174.914 174.700 -0.856 0.000 1.030 83 T CA -0.550 61.283 62.100 -0.444 0.000 1.020 83 T CB 2.012 70.664 68.868 -0.360 0.000 1.056 83 T HN -0.149 nan 8.240 nan 0.000 0.480 84 V N -0.020 118.954 119.914 -1.566 0.000 3.485 84 V HA 0.208 4.328 4.120 -0.000 0.000 0.280 84 V C 1.794 177.235 176.094 -1.090 0.000 1.495 84 V CA 0.456 61.999 62.300 -1.260 0.000 1.018 84 V CB -1.588 29.334 31.823 -1.503 0.000 0.818 84 V HN 0.943 nan 8.190 nan 0.000 0.436 85 Y N 2.959 122.555 120.300 -1.173 0.000 2.193 85 Y HA -0.226 4.323 4.550 -0.000 0.000 0.285 85 Y C 2.358 178.098 175.900 -0.268 0.000 1.166 85 Y CA 2.038 59.794 58.100 -0.573 0.000 1.181 85 Y CB -0.976 37.221 38.460 -0.437 0.000 0.976 85 Y HN 0.460 nan 8.280 nan 0.000 0.520 86 Q N 1.204 120.223 119.800 -1.301 0.000 2.541 86 Q HA -0.064 4.275 4.340 -0.000 0.000 0.215 86 Q C 1.197 177.001 176.000 -0.326 0.000 0.977 86 Q CA 1.378 56.731 55.803 -0.750 0.000 0.934 86 Q CB -0.397 27.855 28.738 -0.811 0.000 0.988 86 Q HN 0.747 nan 8.270 nan 0.000 0.521 87 L N -0.230 120.790 121.223 -0.339 0.000 2.858 87 L HA 0.189 4.529 4.340 -0.000 0.000 0.251 87 L C 1.896 178.672 176.870 -0.157 0.000 1.149 87 L CA -0.173 54.535 54.840 -0.221 0.000 0.955 87 L CB 0.115 42.028 42.059 -0.243 0.000 1.289 87 L HN 0.051 nan 8.230 nan 0.000 0.542 88 L N -0.420 120.734 121.223 -0.115 0.000 2.012 88 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 88 L C 2.476 179.328 176.870 -0.031 0.000 1.073 88 L CA 1.475 56.300 54.840 -0.026 0.000 0.748 88 L CB -0.352 41.745 42.059 0.064 0.000 0.891 88 L HN 0.201 nan 8.230 nan 0.000 0.431 89 S N -0.724 114.949 115.700 -0.045 0.000 2.436 89 S HA 0.025 4.495 4.470 -0.000 0.000 0.228 89 S C 2.089 176.404 174.600 -0.475 0.000 1.014 89 S CA 0.760 58.901 58.200 -0.098 0.000 0.950 89 S CB -0.000 63.244 63.200 0.074 0.000 0.784 89 S HN 0.454 nan 8.310 nan 0.000 0.504 90 A N 1.144 123.571 122.820 -0.654 0.000 1.930 90 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 90 A C 2.451 179.858 177.584 -0.295 0.000 1.175 90 A CA 1.503 52.942 52.037 -0.996 0.000 0.627 90 A CB -1.331 17.415 19.000 -0.424 0.000 0.815 90 A HN 0.793 nan 8.150 nan 0.000 0.443 91 C N -0.077 119.132 119.300 -0.151 0.000 2.419 91 C HA 0.003 4.463 4.460 -0.000 0.000 0.283 91 C C 2.721 177.687 174.990 -0.039 0.000 1.373 91 C CA 0.950 59.947 59.018 -0.036 0.000 1.781 91 C CB -1.750 25.979 27.740 -0.017 0.000 1.886 91 C HN 0.695 nan 8.230 nan 0.000 0.520 92 S N -0.869 114.768 115.700 -0.105 0.000 2.603 92 S HA 0.026 4.496 4.470 -0.000 0.000 0.220 92 S C 1.310 175.649 174.600 -0.436 0.000 0.967 92 S CA 0.520 58.578 58.200 -0.238 0.000 0.920 92 S CB -0.970 62.059 63.200 -0.285 0.000 0.773 92 S HN 0.879 nan 8.310 nan 0.000 0.529 93 H N -0.625 118.322 119.070 -0.204 0.000 2.755 93 H HA 0.397 4.952 4.556 -0.000 0.000 0.273 93 H C -1.020 173.910 175.328 -0.664 0.000 1.055 93 H CA -0.121 55.708 56.048 -0.366 0.000 1.191 93 H CB 0.385 29.932 29.762 -0.359 0.000 1.536 93 H HN 0.409 nan 8.280 nan 0.000 0.529 94 F N 1.081 121.032 119.950 0.001 0.000 2.561 94 F HA 0.201 4.728 4.527 0.000 0.000 0.313 94 F C 1.106 176.897 175.800 -0.015 0.000 1.126 94 F CA -0.867 57.137 58.000 0.007 0.000 0.918 94 F CB 1.964 40.973 39.000 0.015 0.000 1.199 94 F HN -0.158 nan 8.300 nan 0.000 0.444 95 E N 0.341 120.622 120.200 0.135 0.000 2.107 95 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 95 E C -0.121 176.530 176.600 0.086 0.000 0.982 95 E CA 0.867 57.312 56.400 0.074 0.000 0.809 95 E CB 0.373 30.100 29.700 0.046 0.000 0.756 95 E HN 0.432 nan 8.360 nan 0.000 0.459 96 D N 0.531 121.003 120.400 0.121 0.000 2.481 96 D HA 0.334 4.974 4.640 -0.000 0.000 0.246 96 D C -0.998 175.337 176.300 0.058 0.000 1.109 96 D CA -0.433 53.613 54.000 0.076 0.000 0.845 96 D CB 0.867 41.706 40.800 0.064 0.000 1.160 96 D HN -0.087 nan 8.370 nan 0.000 0.534 97 I N 2.444 123.029 120.570 0.024 0.000 2.406 97 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 97 I C 0.076 176.176 176.117 -0.029 0.000 0.999 97 I CA -0.577 60.711 61.300 -0.021 0.000 1.124 97 I CB 2.264 40.248 38.000 -0.025 0.000 1.289 97 I HN 0.120 nan 8.210 nan 0.000 0.441 98 T N 7.341 121.864 114.554 -0.052 0.000 2.758 98 T HA 0.534 4.883 4.350 -0.000 0.000 0.285 98 T C -0.066 174.595 174.700 -0.065 0.000 0.981 98 T CA -0.460 61.612 62.100 -0.047 0.000 0.965 98 T CB 0.800 69.642 68.868 -0.044 0.000 0.927 98 T HN 0.369 nan 8.240 nan 0.000 0.448 99 M N 3.041 122.607 119.600 -0.056 0.000 2.478 99 M HA 0.564 5.044 4.480 -0.000 0.000 0.327 99 M C 0.273 176.537 176.300 -0.060 0.000 1.187 99 M CA -0.736 54.521 55.300 -0.072 0.000 1.022 99 M CB 1.895 34.453 32.600 -0.071 0.000 1.629 99 M HN 0.701 nan 8.290 nan 0.000 0.461 100 T N -1.392 113.120 114.554 -0.070 0.000 2.894 100 T HA 0.734 5.083 4.350 -0.000 0.000 0.309 100 T C -1.586 173.074 174.700 -0.066 0.000 1.208 100 T CA -0.839 61.225 62.100 -0.060 0.000 1.016 100 T CB 2.539 71.372 68.868 -0.058 0.000 1.192 100 T HN 0.716 nan 8.240 nan 0.000 0.491 101 D N -0.314 120.052 120.400 -0.056 0.000 2.663 101 D HA 0.408 5.048 4.640 -0.000 0.000 0.233 101 D C -0.025 176.257 176.300 -0.030 0.000 1.240 101 D CA -0.703 53.263 54.000 -0.058 0.000 0.774 101 D CB 1.499 42.252 40.800 -0.078 0.000 1.443 101 D HN 0.395 nan 8.370 nan 0.000 0.441 102 F N 1.747 121.584 119.950 -0.188 0.000 2.134 102 F HA 0.241 4.768 4.527 -0.001 0.000 0.299 102 F C 0.189 175.913 175.800 -0.127 0.000 1.097 102 F CA 1.081 58.977 58.000 -0.172 0.000 1.264 102 F CB 0.150 38.996 39.000 -0.257 0.000 1.001 102 F HN 0.288 nan 8.300 nan 0.000 0.479 103 L N 1.000 122.171 121.223 -0.087 0.000 2.275 103 L HA 0.151 4.490 4.340 -0.000 0.000 0.288 103 L C 1.487 178.311 176.870 -0.077 0.000 1.046 103 L CA -0.184 54.596 54.840 -0.100 0.000 0.805 103 L CB 1.381 43.441 42.059 0.002 0.000 1.193 103 L HN 0.121 nan 8.230 nan 0.000 0.426 104 E N 2.519 122.667 120.200 -0.086 0.000 2.097 104 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 104 E C 1.707 178.317 176.600 0.016 0.000 1.000 104 E CA 1.943 58.319 56.400 -0.041 0.000 0.804 104 E CB 0.216 29.891 29.700 -0.041 0.000 0.740 104 E HN 0.649 nan 8.360 nan 0.000 0.454 105 V N -0.780 119.165 119.914 0.051 0.000 2.407 105 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 105 V C 1.754 177.918 176.094 0.116 0.000 1.055 105 V CA 2.266 64.625 62.300 0.098 0.000 1.049 105 V CB -1.061 30.848 31.823 0.144 0.000 0.662 105 V HN 0.222 nan 8.190 nan 0.000 0.455 106 N N 0.428 119.189 118.700 0.101 0.000 2.142 106 N HA -0.089 4.650 4.740 -0.000 0.000 0.186 106 N C 2.082 177.632 175.510 0.067 0.000 1.023 106 N CA 1.403 54.510 53.050 0.095 0.000 0.852 106 N CB -0.245 38.255 38.487 0.021 0.000 0.998 106 N HN 0.460 nan 8.380 nan 0.000 0.424 107 R N 0.955 121.474 120.500 0.032 0.000 2.127 107 R HA -0.129 4.210 4.340 -0.000 0.000 0.238 107 R C 1.981 178.316 176.300 0.058 0.000 1.134 107 R CA 1.155 57.271 56.100 0.027 0.000 0.975 107 R CB -0.187 30.112 30.300 -0.001 0.000 0.865 107 R HN 0.482 nan 8.270 nan 0.000 0.447 108 Q N 0.007 119.848 119.800 0.068 0.000 2.123 108 Q HA -0.158 4.182 4.340 -0.000 0.000 0.199 108 Q C 1.834 177.906 176.000 0.121 0.000 0.966 108 Q CA 0.914 56.767 55.803 0.084 0.000 0.845 108 Q CB 0.022 28.806 28.738 0.076 0.000 0.907 108 Q HN 0.182 nan 8.270 nan 0.000 0.439 109 E N 1.373 121.656 120.200 0.139 0.000 2.038 109 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 109 E C 1.856 178.591 176.600 0.224 0.000 1.000 109 E CA 1.166 57.677 56.400 0.185 0.000 0.803 109 E CB -0.279 29.535 29.700 0.190 0.000 0.750 109 E HN 0.270 nan 8.360 nan 0.000 0.448 110 L N -0.611 120.719 121.223 0.178 0.000 2.042 110 L HA -0.146 4.193 4.340 -0.000 0.000 0.210 110 L C 2.476 179.487 176.870 0.235 0.000 1.076 110 L CA 1.313 56.271 54.840 0.196 0.000 0.749 110 L CB -0.937 41.180 42.059 0.098 0.000 0.893 110 L HN 0.309 nan 8.230 nan 0.000 0.432 111 G N -0.098 108.800 108.800 0.162 0.000 2.442 111 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 111 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 111 G C 1.754 176.746 174.900 0.153 0.000 1.141 111 G CA 0.452 45.632 45.100 0.133 0.000 0.763 111 G HN 0.301 nan 8.290 nan 0.000 0.554 112 R N -1.215 119.398 120.500 0.188 0.000 2.092 112 R HA -0.071 4.268 4.340 -0.000 0.000 0.231 112 R C 2.288 178.728 176.300 0.233 0.000 1.119 112 R CA 1.180 57.391 56.100 0.185 0.000 0.970 112 R CB -0.422 29.996 30.300 0.195 0.000 0.864 112 R HN 0.550 nan 8.270 nan 0.000 0.440 113 W N 1.651 123.040 121.300 0.149 0.000 2.418 113 W HA -0.037 4.622 4.660 -0.001 0.000 0.292 113 W C 1.717 178.310 176.519 0.123 0.000 1.213 113 W CA 0.951 58.403 57.345 0.178 0.000 1.283 113 W CB -0.203 29.411 29.460 0.257 0.000 1.119 113 W HN -0.078 nan 8.180 nan 0.000 0.542 114 L N 0.195 121.546 121.223 0.213 0.000 2.083 114 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 114 L C 2.299 179.113 176.870 -0.093 0.000 1.083 114 L CA 1.494 56.349 54.840 0.025 0.000 0.752 114 L CB -0.803 41.327 42.059 0.120 0.000 0.899 114 L HN 0.039 nan 8.230 nan 0.000 0.433 115 Q N -0.361 119.419 119.800 -0.033 0.000 2.444 115 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 115 Q C 0.219 176.168 176.000 -0.086 0.000 0.948 115 Q CA 0.138 55.915 55.803 -0.043 0.000 0.946 115 Q CB 0.266 29.006 28.738 0.003 0.000 1.027 115 Q HN 0.293 nan 8.270 nan 0.000 0.513 116 E N 0.893 120.995 120.200 -0.163 0.000 2.637 116 E HA -0.203 4.147 4.350 -0.000 0.000 0.265 116 E C -1.165 175.396 176.600 -0.064 0.000 1.073 116 E CA 0.030 56.315 56.400 -0.192 0.000 0.778 116 E CB -0.627 28.963 29.700 -0.183 0.000 1.362 116 E HN 0.432 nan 8.360 nan 0.000 0.413 117 E N -0.495 119.700 120.200 -0.007 0.000 2.390 117 E HA 0.062 4.412 4.350 -0.000 0.000 0.261 117 E C -1.602 175.029 176.600 0.051 0.000 1.076 117 E CA -1.200 55.218 56.400 0.030 0.000 0.905 117 E CB 0.575 30.306 29.700 0.053 0.000 0.984 117 E HN 0.090 nan 8.360 nan 0.000 0.427 118 P HA -0.090 nan 4.420 nan 0.000 0.217 118 P C 1.194 178.526 177.300 0.053 0.000 1.151 118 P CA 0.910 64.036 63.100 0.043 0.000 0.828 118 P CB 0.117 31.835 31.700 0.030 0.000 0.788 119 G N -0.488 108.349 108.800 0.062 0.000 2.708 119 G HA2 0.067 4.027 3.960 -0.000 0.000 0.210 119 G HA3 0.067 4.027 3.960 -0.000 0.000 0.210 119 G C 0.660 175.629 174.900 0.114 0.000 1.141 119 G CA 0.365 45.509 45.100 0.073 0.000 0.788 119 G HN 0.462 nan 8.290 nan 0.000 0.531 120 A N -0.249 122.658 122.820 0.145 0.000 2.332 120 A HA 0.578 4.898 4.320 -0.000 0.000 0.258 120 A C -0.378 177.352 177.584 0.244 0.000 1.087 120 A CA -0.755 51.430 52.037 0.246 0.000 0.802 120 A CB 0.410 19.600 19.000 0.317 0.000 1.042 120 A HN 0.218 nan 8.150 nan 0.000 0.489 121 F N 1.527 121.568 119.950 0.152 0.000 2.529 121 F HA 0.203 4.729 4.527 -0.001 0.000 0.365 121 F C 0.711 176.470 175.800 -0.068 0.000 1.102 121 F CA 0.124 58.091 58.000 -0.056 0.000 1.271 121 F CB 0.444 39.307 39.000 -0.227 0.000 1.120 121 F HN 0.630 nan 8.300 nan 0.000 0.579 122 N N 5.611 123.837 118.700 -0.789 0.000 2.415 122 N HA 0.061 4.800 4.740 -0.000 0.000 0.246 122 N C -0.593 174.652 175.510 -0.442 0.000 1.078 122 N CA -0.298 52.508 53.050 -0.407 0.000 0.942 122 N CB 0.126 38.388 38.487 -0.374 0.000 1.140 122 N HN 0.669 nan 8.380 nan 0.000 0.501 123 W N 1.787 123.185 121.300 0.165 0.000 3.316 123 W HA 0.123 4.783 4.660 -0.000 0.000 0.327 123 W C 2.056 178.676 176.519 0.167 0.000 1.232 123 W CA -0.210 57.253 57.345 0.197 0.000 1.805 123 W CB 0.038 29.526 29.460 0.046 0.000 1.090 123 W HN 0.645 nan 8.180 nan 0.000 0.654 124 S N 0.249 116.020 115.700 0.118 0.000 2.383 124 S HA -0.263 4.207 4.470 -0.000 0.000 0.229 124 S C 1.854 176.259 174.600 -0.325 0.000 1.030 124 S CA 1.177 59.184 58.200 -0.321 0.000 1.002 124 S CB -0.381 62.229 63.200 -0.984 0.000 0.829 124 S HN 0.102 nan 8.310 nan 0.000 0.467 125 M N 0.344 119.857 119.600 -0.145 0.000 2.108 125 M HA -0.045 4.435 4.480 -0.000 0.000 0.261 125 M C 2.108 178.401 176.300 -0.013 0.000 1.066 125 M CA 1.521 56.746 55.300 -0.126 0.000 1.107 125 M CB -1.618 30.892 32.600 -0.149 0.000 1.356 125 M HN 0.359 nan 8.290 nan 0.000 0.406 126 Y N 0.843 121.218 120.300 0.125 0.000 2.200 126 Y HA -0.138 4.411 4.550 -0.001 0.000 0.290 126 Y C 2.860 178.887 175.900 0.212 0.000 1.137 126 Y CA 1.671 59.904 58.100 0.221 0.000 1.163 126 Y CB -0.891 37.795 38.460 0.377 0.000 0.988 126 Y HN 0.258 nan 8.280 nan 0.000 0.518 127 S N -0.268 115.646 115.700 0.357 0.000 2.356 127 S HA -0.300 4.170 4.470 -0.000 0.000 0.223 127 S C 1.993 176.756 174.600 0.272 0.000 1.032 127 S CA 1.582 59.975 58.200 0.322 0.000 1.005 127 S CB -0.484 62.971 63.200 0.425 0.000 0.867 127 S HN 0.450 nan 8.310 nan 0.000 0.449 128 Q N 1.380 121.276 119.800 0.160 0.000 2.030 128 Q HA -0.213 4.126 4.340 -0.000 0.000 0.204 128 Q C 1.879 177.963 176.000 0.141 0.000 0.986 128 Q CA 2.186 58.078 55.803 0.149 0.000 0.843 128 Q CB -0.756 27.969 28.738 -0.022 0.000 0.904 128 Q HN 0.703 nan 8.270 nan 0.000 0.420 129 H N -0.519 118.572 119.070 0.035 0.000 2.352 129 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 129 H C 1.705 177.068 175.328 0.058 0.000 1.097 129 H CA 2.174 58.234 56.048 0.020 0.000 1.311 129 H CB -0.360 29.377 29.762 -0.041 0.000 1.377 129 H HN 0.413 nan 8.280 nan 0.000 0.504 130 A N -0.461 122.456 122.820 0.162 0.000 1.902 130 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 130 A C 2.740 180.358 177.584 0.056 0.000 1.181 130 A CA 1.491 53.595 52.037 0.112 0.000 0.623 130 A CB -1.212 17.884 19.000 0.161 0.000 0.818 130 A HN 0.644 nan 8.150 nan 0.000 0.443 131 C N -1.406 117.947 119.300 0.089 0.000 2.413 131 C HA -0.085 4.375 4.460 -0.000 0.000 0.276 131 C C 2.522 177.522 174.990 0.017 0.000 1.248 131 C CA 1.145 60.208 59.018 0.075 0.000 1.742 131 C CB -1.455 26.365 27.740 0.133 0.000 2.017 131 C HN 0.666 nan 8.230 nan 0.000 0.481 132 L N 1.898 123.104 121.223 -0.029 0.000 2.012 132 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 132 L C 2.246 179.048 176.870 -0.113 0.000 1.073 132 L CA 2.102 56.889 54.840 -0.089 0.000 0.748 132 L CB -0.644 41.307 42.059 -0.180 0.000 0.891 132 L HN 0.520 nan 8.230 nan 0.000 0.431 133 I N -4.497 115.977 120.570 -0.161 0.000 3.059 133 I HA -0.038 4.132 4.170 -0.000 0.000 0.270 133 I C 1.737 177.825 176.117 -0.048 0.000 1.238 133 I CA 0.726 61.955 61.300 -0.119 0.000 1.478 133 I CB -0.595 37.319 38.000 -0.144 0.000 1.097 133 I HN 0.271 nan 8.210 nan 0.000 0.455 134 E N 1.995 122.182 120.200 -0.021 0.000 2.274 134 E HA 0.026 4.376 4.350 -0.000 0.000 0.194 134 E C 1.498 178.101 176.600 0.005 0.000 0.996 134 E CA 0.650 57.055 56.400 0.009 0.000 0.840 134 E CB -0.118 29.600 29.700 0.030 0.000 0.772 134 E HN 0.747 nan 8.360 nan 0.000 0.491 135 G N 1.853 110.650 108.800 -0.005 0.000 2.249 135 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.273 135 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.273 135 G C 0.616 175.518 174.900 0.003 0.000 1.036 135 G CA 0.555 45.653 45.100 -0.003 0.000 0.824 135 G HN 0.057 nan 8.290 nan 0.000 0.504 136 K N -0.217 120.187 120.400 0.006 0.000 2.414 136 K HA 0.387 4.706 4.320 -0.000 0.000 0.204 136 K C 1.693 178.296 176.600 0.004 0.000 1.026 136 K CA 0.200 56.489 56.287 0.003 0.000 1.108 136 K CB 0.318 32.818 32.500 -0.000 0.000 0.855 136 K HN 1.360 nan 8.250 nan 0.000 0.517 137 G N 2.099 110.905 108.800 0.009 0.000 2.203 137 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.263 137 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.263 137 G C -0.039 174.871 174.900 0.015 0.000 1.012 137 G CA 0.619 45.727 45.100 0.013 0.000 0.749 137 G HN 0.448 nan 8.290 nan 0.000 0.512 138 E N 0.172 120.385 120.200 0.021 0.000 2.360 138 E HA 0.382 4.732 4.350 -0.000 0.000 0.269 138 E C 1.458 178.086 176.600 0.047 0.000 1.022 138 E CA -0.281 56.133 56.400 0.023 0.000 0.887 138 E CB 0.265 29.981 29.700 0.026 0.000 0.990 138 E HN 0.653 nan 8.360 nan 0.000 0.426 139 C N 5.288 124.597 119.300 0.015 0.000 2.604 139 C HA 0.297 4.757 4.460 -0.000 0.000 0.396 139 C C 1.793 176.807 174.990 0.039 0.000 1.282 139 C CA -0.735 58.284 59.018 0.003 0.000 2.292 139 C CB -0.292 27.381 27.740 -0.112 0.000 2.633 139 C HN 1.062 nan 8.230 nan 0.000 0.620 140 W N 1.112 122.448 121.300 0.059 0.000 2.467 140 W HA 0.009 4.669 4.660 -0.000 0.000 0.275 140 W C 1.382 177.958 176.519 0.095 0.000 1.239 140 W CA 0.942 58.341 57.345 0.090 0.000 1.266 140 W CB -1.057 28.473 29.460 0.116 0.000 1.112 140 W HN 0.751 nan 8.180 nan 0.000 0.576 141 Q N 1.329 120.799 119.800 -0.550 0.000 2.167 141 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 141 Q C 1.654 177.564 176.000 -0.151 0.000 0.970 141 Q CA 2.202 57.712 55.803 -0.487 0.000 0.855 141 Q CB -0.427 27.897 28.738 -0.689 0.000 0.911 141 Q HN 0.143 nan 8.270 nan 0.000 0.438 142 D N -0.134 120.200 120.400 -0.109 0.000 2.123 142 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 142 D C 1.649 177.963 176.300 0.025 0.000 0.976 142 D CA 0.963 54.937 54.000 -0.044 0.000 0.831 142 D CB -0.092 40.680 40.800 -0.046 0.000 0.974 142 D HN 0.025 nan 8.370 nan 0.000 0.469 143 K N 1.426 121.875 120.400 0.081 0.000 2.032 143 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 143 K C 1.740 178.446 176.600 0.176 0.000 1.048 143 K CA 1.400 57.762 56.287 0.126 0.000 0.927 143 K CB -0.153 32.453 32.500 0.176 0.000 0.712 143 K HN 0.114 nan 8.250 nan 0.000 0.441 144 E N -0.228 120.123 120.200 0.251 0.000 2.110 144 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 144 E C 2.258 178.948 176.600 0.150 0.000 0.988 144 E CA 0.906 57.503 56.400 0.327 0.000 0.804 144 E CB -0.120 29.835 29.700 0.426 0.000 0.745 144 E HN 0.289 nan 8.360 nan 0.000 0.458 145 R N 1.063 121.598 120.500 0.057 0.000 2.081 145 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 145 R C 2.411 178.719 176.300 0.015 0.000 1.131 145 R CA 1.554 57.650 56.100 -0.007 0.000 0.960 145 R CB -0.027 30.252 30.300 -0.036 0.000 0.856 145 R HN 0.149 nan 8.270 nan 0.000 0.436 146 Q N 0.135 119.957 119.800 0.036 0.000 2.119 146 Q HA -0.162 4.178 4.340 -0.000 0.000 0.201 146 Q C 2.037 178.071 176.000 0.058 0.000 0.972 146 Q CA 1.154 56.975 55.803 0.030 0.000 0.847 146 Q CB 0.007 28.753 28.738 0.015 0.000 0.903 146 Q HN 0.280 nan 8.270 nan 0.000 0.433 147 L N 1.034 122.325 121.223 0.114 0.000 2.017 147 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 147 L C 2.186 179.159 176.870 0.172 0.000 1.073 147 L CA 1.748 56.680 54.840 0.153 0.000 0.745 147 L CB -0.435 41.773 42.059 0.248 0.000 0.894 147 L HN 0.109 nan 8.230 nan 0.000 0.432 148 R N -0.612 119.984 120.500 0.159 0.000 2.105 148 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 148 R C 2.130 178.453 176.300 0.038 0.000 1.135 148 R CA 1.279 57.419 56.100 0.067 0.000 0.967 148 R CB -0.560 29.674 30.300 -0.110 0.000 0.861 148 R HN 0.535 nan 8.270 nan 0.000 0.442 149 A N 0.571 123.407 122.820 0.027 0.000 2.016 149 A HA -0.056 4.263 4.320 -0.000 0.000 0.217 149 A C 1.933 179.532 177.584 0.024 0.000 1.162 149 A CA 0.804 52.849 52.037 0.014 0.000 0.662 149 A CB -0.038 18.963 19.000 0.002 0.000 0.812 149 A HN 0.158 nan 8.150 nan 0.000 0.450 150 R N -0.942 119.580 120.500 0.037 0.000 2.254 150 R HA 0.155 4.494 4.340 -0.000 0.000 0.195 150 R C -0.254 176.069 176.300 0.038 0.000 0.957 150 R CA 0.002 56.124 56.100 0.038 0.000 1.024 150 R CB 0.245 30.570 30.300 0.041 0.000 0.952 150 R HN 0.250 nan 8.270 nan 0.000 0.484 151 V N 2.985 122.927 119.914 0.047 0.000 2.403 151 V HA -0.013 4.106 4.120 -0.000 0.000 0.265 151 V C 0.781 176.893 176.094 0.030 0.000 1.034 151 V CA 0.585 62.908 62.300 0.039 0.000 1.036 151 V CB 0.938 32.801 31.823 0.068 0.000 1.032 151 V HN 0.146 nan 8.190 nan 0.000 0.478 152 K N 5.099 125.510 120.400 0.019 0.000 2.379 152 K HA 0.177 4.497 4.320 -0.000 0.000 0.194 152 K C 0.643 177.249 176.600 0.011 0.000 1.031 152 K CA 0.316 56.612 56.287 0.015 0.000 1.037 152 K CB 0.189 32.697 32.500 0.014 0.000 0.824 152 K HN 0.840 nan 8.250 nan 0.000 0.516 153 R N -1.993 118.512 120.500 0.008 0.000 2.824 153 R HA 0.314 4.654 4.340 -0.000 0.000 0.267 153 R C -1.646 174.652 176.300 -0.002 0.000 1.035 153 R CA -0.708 55.394 56.100 0.003 0.000 0.887 153 R CB 0.688 30.986 30.300 -0.003 0.000 1.262 153 R HN -0.222 nan 8.270 nan 0.000 0.487 154 V N 3.128 123.041 119.914 -0.002 0.000 2.409 154 V HA 0.458 4.578 4.120 -0.000 0.000 0.290 154 V C -0.341 175.743 176.094 -0.017 0.000 1.017 154 V CA -0.622 61.672 62.300 -0.009 0.000 0.841 154 V CB 1.340 33.167 31.823 0.006 0.000 1.003 154 V HN 0.525 nan 8.190 nan 0.000 0.426 155 L N 6.109 127.315 121.223 -0.028 0.000 2.342 155 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 155 L C -2.524 174.321 176.870 -0.042 0.000 1.008 155 L CA -2.167 52.654 54.840 -0.032 0.000 0.818 155 L CB 2.502 44.543 42.059 -0.030 0.000 1.296 155 L HN 0.348 nan 8.230 nan 0.000 0.427 156 P HA 0.244 nan 4.420 nan 0.000 0.269 156 P C -0.958 176.317 177.300 -0.041 0.000 1.215 156 P CA 0.111 63.170 63.100 -0.069 0.000 0.780 156 P CB 0.939 32.586 31.700 -0.089 0.000 0.898 157 I N 1.119 121.680 120.570 -0.015 0.000 2.841 157 I HA 0.418 4.588 4.170 -0.000 0.000 0.298 157 I C -1.866 174.312 176.117 0.102 0.000 1.304 157 I CA -0.642 60.665 61.300 0.013 0.000 1.019 157 I CB 2.482 40.470 38.000 -0.019 0.000 1.282 157 I HN 0.165 nan 8.210 nan 0.000 0.432 158 D N 5.514 125.957 120.400 0.071 0.000 2.476 158 D HA 0.237 4.877 4.640 -0.000 0.000 0.251 158 D C 0.508 176.783 176.300 -0.041 0.000 1.291 158 D CA -0.401 53.646 54.000 0.078 0.000 0.939 158 D CB 2.012 42.925 40.800 0.190 0.000 1.221 158 D HN 0.336 nan 8.370 nan 0.000 0.567 159 V N 2.214 122.024 119.914 -0.172 0.000 3.305 159 V HA -0.011 4.109 4.120 -0.000 0.000 0.269 159 V C 1.341 177.434 176.094 -0.002 0.000 1.157 159 V CA 0.960 63.175 62.300 -0.143 0.000 1.157 159 V CB -0.710 30.969 31.823 -0.240 0.000 0.772 159 V HN 0.515 nan 8.190 nan 0.000 0.498 160 H N -0.169 118.965 119.070 0.106 0.000 2.548 160 H HA 0.263 4.818 4.556 -0.000 0.000 0.268 160 H C 0.718 176.062 175.328 0.026 0.000 0.975 160 H CA 0.317 56.465 56.048 0.167 0.000 1.195 160 H CB 0.160 29.961 29.762 0.064 0.000 1.397 160 H HN 0.512 nan 8.280 nan 0.000 0.572 161 Q N 0.931 120.718 119.800 -0.022 0.000 2.293 161 Q HA 0.116 4.455 4.340 -0.000 0.000 0.251 161 Q C -1.616 174.034 176.000 -0.582 0.000 0.930 161 Q CA -2.063 53.617 55.803 -0.205 0.000 0.893 161 Q CB 0.959 29.646 28.738 -0.084 0.000 1.215 161 Q HN 0.112 nan 8.270 nan 0.000 0.425 162 P HA -0.137 nan 4.420 nan 0.000 0.218 162 P C -0.307 176.844 177.300 -0.248 0.000 1.148 162 P CA 1.377 64.154 63.100 -0.538 0.000 0.822 162 P CB 0.411 31.971 31.700 -0.233 0.000 0.784 163 Q N -0.980 118.719 119.800 -0.169 0.000 2.508 163 Q HA 0.198 4.538 4.340 -0.000 0.000 0.247 163 Q C -1.966 173.989 176.000 -0.076 0.000 1.047 163 Q CA -1.869 53.881 55.803 -0.089 0.000 0.783 163 Q CB 1.136 29.839 28.738 -0.059 0.000 1.172 163 Q HN 0.101 nan 8.270 nan 0.000 0.515 164 P HA -0.173 nan 4.420 nan 0.000 0.218 164 P C 0.579 177.863 177.300 -0.027 0.000 1.148 164 P CA 1.202 64.277 63.100 -0.040 0.000 0.822 164 P CB 0.342 32.029 31.700 -0.023 0.000 0.784 165 L N -2.909 118.297 121.223 -0.028 0.000 2.592 165 L HA 0.295 4.635 4.340 -0.000 0.000 0.227 165 L C 1.157 178.012 176.870 -0.024 0.000 1.127 165 L CA 0.149 54.974 54.840 -0.025 0.000 0.884 165 L CB -0.755 41.289 42.059 -0.024 0.000 1.065 165 L HN 0.102 nan 8.230 nan 0.000 0.457 166 G N 0.225 109.009 108.800 -0.026 0.000 2.685 166 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.387 166 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.387 166 G C -0.523 174.363 174.900 -0.024 0.000 1.324 166 G CA -0.503 44.582 45.100 -0.024 0.000 0.878 166 G HN 0.306 nan 8.290 nan 0.000 0.527 167 A N -0.553 122.254 122.820 -0.021 0.000 2.309 167 A HA 0.825 5.144 4.320 -0.000 0.000 0.298 167 A C 1.653 179.228 177.584 -0.015 0.000 1.165 167 A CA 1.344 53.370 52.037 -0.018 0.000 0.821 167 A CB 0.540 19.530 19.000 -0.016 0.000 1.102 167 A HN 2.898 nan 8.150 nan 0.000 0.500 168 G N 2.000 110.793 108.800 -0.013 0.000 2.295 168 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.287 168 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.287 168 G C 0.510 175.403 174.900 -0.011 0.000 1.055 168 G CA 0.748 45.842 45.100 -0.010 0.000 0.922 168 G HN 2.148 nan 8.290 nan 0.000 0.503 169 S N -0.585 115.107 115.700 -0.012 0.000 2.572 169 S HA 0.455 4.924 4.470 -0.000 0.000 0.267 169 S C -0.194 174.400 174.600 -0.010 0.000 1.361 169 S CA -0.102 58.090 58.200 -0.013 0.000 1.009 169 S CB 1.249 64.439 63.200 -0.016 0.000 0.888 169 S HN 0.102 nan 8.310 nan 0.000 0.553 170 P HA 0.209 nan 4.420 nan 0.000 0.222 170 P C 0.310 177.606 177.300 -0.006 0.000 1.153 170 P CA 0.838 63.934 63.100 -0.008 0.000 0.798 170 P CB -0.318 31.376 31.700 -0.009 0.000 0.796 171 A N 1.395 124.210 122.820 -0.009 0.000 2.511 171 A HA 0.282 4.602 4.320 -0.000 0.000 0.242 171 A C -2.110 175.473 177.584 -0.002 0.000 1.069 171 A CA -0.854 51.178 52.037 -0.008 0.000 0.763 171 A CB -1.017 17.974 19.000 -0.015 0.000 1.001 171 A HN 0.058 nan 8.150 nan 0.000 0.498 172 P HA 0.292 nan 4.420 nan 0.000 0.265 172 P C -0.929 176.377 177.300 0.010 0.000 1.222 172 P CA 0.593 63.700 63.100 0.011 0.000 0.767 172 P CB 0.241 31.953 31.700 0.020 0.000 0.801 173 L N 5.523 126.751 121.223 0.009 0.000 2.370 173 L HA 0.586 4.926 4.340 -0.000 0.000 0.266 173 L C -1.809 175.068 176.870 0.012 0.000 1.002 173 L CA -2.019 52.826 54.840 0.008 0.000 0.818 173 L CB 1.965 44.025 42.059 0.001 0.000 1.325 173 L HN 0.268 nan 8.230 nan 0.000 0.418 174 P HA 0.449 nan 4.420 nan 0.000 0.279 174 P C -0.847 176.470 177.300 0.028 0.000 1.252 174 P CA -0.491 62.618 63.100 0.015 0.000 0.811 174 P CB 1.336 33.043 31.700 0.013 0.000 1.035 175 A N 1.147 123.981 122.820 0.024 0.000 2.332 175 A HA 0.170 4.490 4.320 -0.000 0.000 0.258 175 A C 0.969 178.595 177.584 0.068 0.000 1.087 175 A CA -0.328 51.727 52.037 0.031 0.000 0.802 175 A CB -0.046 18.949 19.000 -0.009 0.000 1.042 175 A HN 0.593 nan 8.150 nan 0.000 0.489 176 D N -0.068 120.403 120.400 0.118 0.000 2.277 176 D HA 0.271 4.910 4.640 -0.000 0.000 0.208 176 D C 0.578 177.007 176.300 0.215 0.000 0.962 176 D CA 1.751 55.878 54.000 0.213 0.000 0.865 176 D CB 0.194 41.215 40.800 0.368 0.000 0.939 176 D HN 0.695 nan 8.370 nan 0.000 0.510 177 A N 0.031 122.882 122.820 0.052 0.000 2.594 177 A HA 0.645 4.964 4.320 -0.000 0.000 0.295 177 A C -1.566 175.956 177.584 -0.103 0.000 1.071 177 A CA -0.615 51.421 52.037 -0.003 0.000 0.685 177 A CB 1.224 20.171 19.000 -0.089 0.000 1.285 177 A HN 0.034 nan 8.150 nan 0.000 0.405 178 L N 1.131 122.328 121.223 -0.043 0.000 2.362 178 L HA 0.729 5.069 4.340 -0.000 0.000 0.271 178 L C -0.933 175.888 176.870 -0.082 0.000 1.002 178 L CA -1.083 53.716 54.840 -0.069 0.000 0.818 178 L CB 2.046 44.090 42.059 -0.025 0.000 1.298 178 L HN 0.482 nan 8.230 nan 0.000 0.420 179 V N 1.317 121.171 119.914 -0.101 0.000 2.680 179 V HA 0.615 4.735 4.120 -0.000 0.000 0.309 179 V C -0.437 175.597 176.094 -0.100 0.000 1.052 179 V CA -0.391 61.854 62.300 -0.091 0.000 0.908 179 V CB 2.052 33.824 31.823 -0.084 0.000 1.001 179 V HN 0.768 nan 8.190 nan 0.000 0.431 180 S N 2.815 118.456 115.700 -0.099 0.000 2.689 180 S HA 0.760 5.229 4.470 -0.000 0.000 0.274 180 S C -0.863 173.679 174.600 -0.097 0.000 1.176 180 S CA -0.008 58.136 58.200 -0.093 0.000 1.014 180 S CB 1.215 64.362 63.200 -0.088 0.000 1.071 180 S HN 1.222 nan 8.310 nan 0.000 0.478 181 A N 3.275 126.060 122.820 -0.058 0.000 2.319 181 A HA 0.785 5.105 4.320 -0.000 0.000 0.310 181 A C -0.134 177.527 177.584 0.130 0.000 1.152 181 A CA -0.532 51.483 52.037 -0.036 0.000 0.783 181 A CB -0.338 18.759 19.000 0.162 0.000 1.184 181 A HN 1.383 nan 8.150 nan 0.000 0.474 182 F N 0.431 120.393 119.950 0.020 0.000 3.091 182 F HA -0.289 4.237 4.527 -0.000 0.000 0.288 182 F C 1.441 177.267 175.800 0.043 0.000 0.907 182 F CA 0.858 58.877 58.000 0.032 0.000 1.028 182 F CB -1.751 37.289 39.000 0.067 0.000 1.022 182 F HN 0.692 nan 8.300 nan 0.000 0.665 183 C N -0.349 119.023 119.300 0.121 0.000 2.654 183 C HA 0.190 4.649 4.460 -0.000 0.000 0.288 183 C C 2.576 177.617 174.990 0.085 0.000 1.578 183 C CA 0.818 59.873 59.018 0.061 0.000 1.941 183 C CB -1.029 26.695 27.740 -0.027 0.000 1.856 183 C HN 0.523 nan 8.230 nan 0.000 0.706 184 L N 2.280 123.551 121.223 0.079 0.000 1.978 184 L HA -0.171 4.169 4.340 -0.000 0.000 0.218 184 L C 2.885 179.967 176.870 0.353 0.000 1.075 184 L CA 2.562 57.456 54.840 0.090 0.000 0.767 184 L CB -1.162 40.817 42.059 -0.134 0.000 0.890 184 L HN 0.607 nan 8.230 nan 0.000 0.434 185 E N 1.126 121.637 120.200 0.518 0.000 2.204 185 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 185 E C 1.901 178.692 176.600 0.317 0.000 0.990 185 E CA 1.486 58.136 56.400 0.417 0.000 0.821 185 E CB -0.191 29.680 29.700 0.284 0.000 0.750 185 E HN 0.457 nan 8.360 nan 0.000 0.477 186 A N 1.373 124.378 122.820 0.309 0.000 2.167 186 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 186 A C 2.059 179.892 177.584 0.416 0.000 1.151 186 A CA 1.022 53.287 52.037 0.380 0.000 0.735 186 A CB -0.057 19.164 19.000 0.368 0.000 0.802 186 A HN 0.329 nan 8.150 nan 0.000 0.467 187 V N -4.486 115.598 119.914 0.283 0.000 3.330 187 V HA 0.373 4.492 4.120 -0.000 0.000 0.309 187 V C 0.022 176.305 176.094 0.315 0.000 1.481 187 V CA 0.119 62.564 62.300 0.241 0.000 1.068 187 V CB 0.042 31.832 31.823 -0.055 0.000 0.935 187 V HN 0.118 nan 8.190 nan 0.000 0.453 188 S N 3.787 119.674 115.700 0.311 0.000 2.448 188 S HA 0.511 4.981 4.470 -0.000 0.000 0.320 188 S C -1.592 173.133 174.600 0.208 0.000 1.071 188 S CA -0.700 57.688 58.200 0.313 0.000 1.113 188 S CB 1.786 65.212 63.200 0.377 0.000 0.972 188 S HN 0.406 nan 8.310 nan 0.000 0.465 189 P HA -0.093 nan 4.420 nan 0.000 0.218 189 P C -0.018 177.334 177.300 0.087 0.000 1.148 189 P CA 1.435 64.591 63.100 0.093 0.000 0.822 189 P CB -0.122 31.603 31.700 0.042 0.000 0.784 190 D N -2.835 117.618 120.400 0.090 0.000 2.744 190 D HA 0.101 4.740 4.640 -0.000 0.000 0.304 190 D C 0.676 177.039 176.300 0.104 0.000 1.179 190 D CA -0.904 53.141 54.000 0.074 0.000 1.024 190 D CB 0.027 40.855 40.800 0.047 0.000 1.453 190 D HN -0.251 nan 8.370 nan 0.000 0.529 191 L N 0.512 121.774 121.223 0.064 0.000 2.093 191 L HA 0.153 4.492 4.340 -0.000 0.000 0.208 191 L C 2.108 179.067 176.870 0.148 0.000 1.085 191 L CA 2.405 57.292 54.840 0.077 0.000 0.755 191 L CB -1.118 40.942 42.059 0.001 0.000 0.904 191 L HN 0.640 nan 8.230 nan 0.000 0.435 192 A N -1.731 121.145 122.820 0.092 0.000 1.930 192 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 192 A C 2.524 180.155 177.584 0.079 0.000 1.175 192 A CA 1.783 53.864 52.037 0.073 0.000 0.627 192 A CB -1.016 18.009 19.000 0.042 0.000 0.815 192 A HN 0.507 nan 8.150 nan 0.000 0.443 193 S N -1.472 114.286 115.700 0.097 0.000 2.368 193 S HA -0.161 4.308 4.470 -0.000 0.000 0.225 193 S C 1.767 176.460 174.600 0.155 0.000 1.030 193 S CA 1.533 59.793 58.200 0.101 0.000 0.999 193 S CB -0.550 62.700 63.200 0.083 0.000 0.844 193 S HN 0.576 nan 8.310 nan 0.000 0.459 194 F N 2.301 122.279 119.950 0.048 0.000 2.069 194 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 194 F C 2.508 178.299 175.800 -0.014 0.000 1.113 194 F CA 2.425 60.446 58.000 0.034 0.000 1.214 194 F CB -0.880 38.138 39.000 0.030 0.000 0.978 194 F HN 0.283 nan 8.300 nan 0.000 0.474 195 Q N 0.736 120.608 119.800 0.121 0.000 2.061 195 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 195 Q C 2.324 178.228 176.000 -0.160 0.000 0.984 195 Q CA 2.134 57.929 55.803 -0.014 0.000 0.846 195 Q CB -0.344 28.431 28.738 0.061 0.000 0.902 195 Q HN 0.415 nan 8.270 nan 0.000 0.421 196 R N -0.457 119.945 120.500 -0.162 0.000 2.081 196 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 196 R C 2.300 178.176 176.300 -0.707 0.000 1.131 196 R CA 1.145 57.026 56.100 -0.365 0.000 0.960 196 R CB -0.593 29.569 30.300 -0.231 0.000 0.856 196 R HN 0.375 nan 8.270 nan 0.000 0.436 197 A N 1.414 123.995 122.820 -0.398 0.000 1.883 197 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 197 A C 2.092 179.488 177.584 -0.313 0.000 1.186 197 A CA 1.208 53.056 52.037 -0.315 0.000 0.624 197 A CB -0.537 18.328 19.000 -0.224 0.000 0.822 197 A HN 0.233 nan 8.150 nan 0.000 0.444 198 L N 0.289 121.289 121.223 -0.373 0.000 2.042 198 L HA -0.179 4.160 4.340 -0.000 0.000 0.210 198 L C 1.624 178.420 176.870 -0.124 0.000 1.076 198 L CA 2.551 57.231 54.840 -0.266 0.000 0.749 198 L CB -0.865 41.007 42.059 -0.311 0.000 0.893 198 L HN 0.367 nan 8.230 nan 0.000 0.432 199 D N -1.177 119.121 120.400 -0.170 0.000 2.123 199 D HA -0.211 4.428 4.640 -0.000 0.000 0.196 199 D C 2.014 178.309 176.300 -0.008 0.000 0.992 199 D CA 1.878 55.820 54.000 -0.097 0.000 0.833 199 D CB -0.325 40.399 40.800 -0.126 0.000 0.954 199 D HN 0.599 nan 8.370 nan 0.000 0.455 200 H N 0.508 119.555 119.070 -0.037 0.000 2.293 200 H HA -0.054 4.501 4.556 -0.001 0.000 0.300 200 H C 2.415 177.720 175.328 -0.037 0.000 1.082 200 H CA 1.148 57.176 56.048 -0.035 0.000 1.308 200 H CB -0.149 29.591 29.762 -0.037 0.000 1.375 200 H HN 0.228 nan 8.280 nan 0.000 0.495 201 I N -0.884 119.729 120.570 0.071 0.000 2.493 201 I HA -0.133 4.037 4.170 -0.000 0.000 0.254 201 I C 1.704 177.846 176.117 0.041 0.000 1.160 201 I CA 1.325 62.641 61.300 0.027 0.000 1.445 201 I CB -0.386 37.603 38.000 -0.019 0.000 1.086 201 I HN 0.048 nan 8.210 nan 0.000 0.433 202 T N 1.280 115.867 114.554 0.055 0.000 2.881 202 T HA -0.139 4.210 4.350 -0.000 0.000 0.270 202 T C 1.950 176.650 174.700 0.000 0.000 1.068 202 T CA 2.080 64.211 62.100 0.052 0.000 1.131 202 T CB -0.623 68.249 68.868 0.007 0.000 0.871 202 T HN 0.718 nan 8.240 nan 0.000 0.479 203 T N 0.749 115.309 114.554 0.010 0.000 3.051 203 T HA 0.069 4.418 4.350 -0.000 0.000 0.269 203 T C 1.704 176.404 174.700 -0.001 0.000 1.127 203 T CA 0.636 62.736 62.100 -0.000 0.000 1.107 203 T CB -0.596 68.279 68.868 0.012 0.000 0.898 203 T HN 0.364 nan 8.240 nan 0.000 0.517 204 L N -0.524 120.704 121.223 0.007 0.000 2.509 204 L HA 0.429 4.769 4.340 -0.000 0.000 0.222 204 L C 0.621 177.496 176.870 0.009 0.000 1.123 204 L CA -0.257 54.585 54.840 0.004 0.000 0.856 204 L CB -0.119 41.940 42.059 -0.001 0.000 0.985 204 L HN 0.248 nan 8.230 nan 0.000 0.456 205 L N 1.186 122.419 121.223 0.015 0.000 2.309 205 L HA 0.369 4.708 4.340 -0.000 0.000 0.282 205 L C 0.498 177.374 176.870 0.009 0.000 1.036 205 L CA -0.500 54.358 54.840 0.029 0.000 0.806 205 L CB 1.104 43.204 42.059 0.067 0.000 1.220 205 L HN 0.165 nan 8.230 nan 0.000 0.429 206 R N 4.328 124.842 120.500 0.024 0.000 2.641 206 R HA 0.471 4.810 4.340 -0.000 0.000 0.269 206 R C -2.425 173.870 176.300 -0.008 0.000 1.074 206 R CA -1.388 54.719 56.100 0.013 0.000 1.133 206 R CB -0.440 29.882 30.300 0.036 0.000 1.029 206 R HN 0.420 nan 8.270 nan 0.000 0.488 207 P HA 0.047 nan 4.420 nan 0.000 0.264 207 P C 0.362 177.643 177.300 -0.032 0.000 1.193 207 P CA 1.148 64.217 63.100 -0.051 0.000 0.763 207 P CB 0.930 32.603 31.700 -0.045 0.000 0.810 208 G N 1.847 110.611 108.800 -0.061 0.000 2.176 208 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.253 208 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.253 208 G C 0.617 175.473 174.900 -0.073 0.000 0.979 208 G CA -0.134 44.930 45.100 -0.060 0.000 0.641 208 G HN 0.884 nan 8.290 nan 0.000 0.530 209 G N -0.884 107.901 108.800 -0.025 0.000 2.562 209 G HA2 0.565 4.525 3.960 -0.000 0.000 0.275 209 G HA3 0.565 4.525 3.960 -0.000 0.000 0.275 209 G C -0.387 174.499 174.900 -0.022 0.000 1.196 209 G CA -0.401 44.740 45.100 0.069 0.000 0.908 209 G HN 0.446 nan 8.290 nan 0.000 0.524 210 H N -0.836 118.359 119.070 0.209 0.000 2.569 210 H HA 0.447 5.002 4.556 -0.001 0.000 0.357 210 H C -1.034 174.380 175.328 0.143 0.000 1.153 210 H CA -0.533 55.660 56.048 0.242 0.000 1.193 210 H CB 2.450 32.391 29.762 0.299 0.000 1.602 210 H HN 0.318 nan 8.280 nan 0.000 0.523 211 L N 3.244 124.588 121.223 0.201 0.000 2.356 211 L HA 0.354 4.693 4.340 -0.000 0.000 0.277 211 L C -1.460 175.369 176.870 -0.068 0.000 0.996 211 L CA -0.483 54.355 54.840 -0.002 0.000 0.822 211 L CB 1.118 43.059 42.059 -0.198 0.000 1.256 211 L HN 0.458 nan 8.230 nan 0.000 0.413 212 L N 6.232 127.376 121.223 -0.131 0.000 2.276 212 L HA 0.469 4.808 4.340 -0.000 0.000 0.286 212 L C -1.001 175.729 176.870 -0.234 0.000 1.024 212 L CA -0.643 54.047 54.840 -0.249 0.000 0.826 212 L CB 1.508 43.453 42.059 -0.190 0.000 1.211 212 L HN 0.517 nan 8.230 nan 0.000 0.422 213 L N 5.631 126.667 121.223 -0.312 0.000 2.319 213 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 213 L C -0.460 176.304 176.870 -0.176 0.000 1.005 213 L CA -0.008 54.738 54.840 -0.157 0.000 0.828 213 L CB 1.444 43.485 42.059 -0.030 0.000 1.227 213 L HN 0.366 nan 8.230 nan 0.000 0.415 214 I N 4.125 124.529 120.570 -0.277 0.000 2.441 214 I HA 0.853 5.022 4.170 -0.000 0.000 0.295 214 I C 0.427 175.801 176.117 -1.238 0.000 0.994 214 I CA -0.544 60.416 61.300 -0.568 0.000 1.144 214 I CB 1.899 39.721 38.000 -0.297 0.000 1.314 214 I HN 0.698 nan 8.210 nan 0.000 0.445 215 G N 3.006 110.564 108.800 -2.070 0.000 2.608 215 G HA2 0.662 4.621 3.960 -0.000 0.000 0.291 215 G HA3 0.662 4.621 3.960 -0.000 0.000 0.291 215 G C -1.673 172.682 174.900 -0.910 0.000 1.425 215 G CA -0.666 43.401 45.100 -1.721 0.000 0.787 215 G HN 0.759 nan 8.290 nan 0.000 0.484 216 A N -0.336 122.454 122.820 -0.050 0.000 2.401 216 A HA 0.692 5.012 4.320 -0.000 0.000 0.259 216 A C -0.098 177.635 177.584 0.248 0.000 1.103 216 A CA -0.108 52.057 52.037 0.212 0.000 0.789 216 A CB 0.211 19.352 19.000 0.234 0.000 1.035 216 A HN 0.644 nan 8.150 nan 0.000 0.491 217 L N 1.994 123.338 121.223 0.202 0.000 2.295 217 L HA 0.369 4.709 4.340 -0.000 0.000 0.285 217 L C 0.091 176.998 176.870 0.061 0.000 1.035 217 L CA -0.459 54.480 54.840 0.165 0.000 0.806 217 L CB 1.143 43.295 42.059 0.155 0.000 1.214 217 L HN 0.823 nan 8.230 nan 0.000 0.426 218 E N 1.171 121.389 120.200 0.030 0.000 2.360 218 E HA -0.248 4.101 4.350 -0.000 0.000 0.238 218 E C -0.219 176.375 176.600 -0.011 0.000 1.186 218 E CA 0.812 57.212 56.400 -0.000 0.000 0.719 218 E CB -1.016 28.677 29.700 -0.011 0.000 1.236 218 E HN 0.679 nan 8.360 nan 0.000 0.386 219 E N -0.073 120.130 120.200 0.005 0.000 2.191 219 E HA 0.382 4.731 4.350 -0.000 0.000 0.278 219 E C 0.823 177.436 176.600 0.022 0.000 0.972 219 E CA 0.412 56.796 56.400 -0.027 0.000 0.804 219 E CB 0.838 30.533 29.700 -0.008 0.000 1.110 219 E HN 0.121 nan 8.360 nan 0.000 0.394 220 S N 4.226 119.930 115.700 0.006 0.000 2.549 220 S HA 0.193 4.663 4.470 -0.000 0.000 0.225 220 S C -0.152 174.614 174.600 0.276 0.000 1.039 220 S CA -0.755 57.528 58.200 0.137 0.000 0.942 220 S CB 0.194 63.499 63.200 0.175 0.000 0.881 220 S HN 0.598 nan 8.310 nan 0.000 0.503 221 W N 0.375 121.753 121.300 0.131 0.000 3.248 221 W HA 0.657 5.317 4.660 -0.000 0.000 0.311 221 W C -2.083 174.574 176.519 0.230 0.000 1.258 221 W CA -1.602 55.823 57.345 0.133 0.000 1.191 221 W CB 0.193 29.681 29.460 0.048 0.000 1.389 221 W HN 0.170 nan 8.180 nan 0.000 0.561 222 Y N 0.426 120.938 120.300 0.353 0.000 2.625 222 Y HA 0.794 5.344 4.550 -0.000 0.000 0.338 222 Y C -1.748 174.371 175.900 0.364 0.000 1.123 222 Y CA -1.783 56.472 58.100 0.258 0.000 1.046 222 Y CB 1.460 39.978 38.460 0.096 0.000 1.299 222 Y HN 0.379 nan 8.280 nan 0.000 0.464 223 L N 2.750 124.148 121.223 0.292 0.000 2.317 223 L HA 0.836 5.176 4.340 -0.000 0.000 0.281 223 L C -0.167 176.738 176.870 0.058 0.000 1.024 223 L CA -1.154 53.743 54.840 0.094 0.000 0.810 223 L CB 2.001 44.157 42.059 0.162 0.000 1.240 223 L HN 0.957 nan 8.230 nan 0.000 0.427 224 A N 2.342 125.099 122.820 -0.105 0.000 3.308 224 A HA 0.670 4.989 4.320 -0.000 0.000 0.275 224 A C 0.450 177.911 177.584 -0.205 0.000 0.950 224 A CA 0.186 52.116 52.037 -0.179 0.000 0.987 224 A CB 0.185 18.876 19.000 -0.515 0.000 1.146 224 A HN 1.023 nan 8.150 nan 0.000 0.488 225 G N 0.436 109.177 108.800 -0.099 0.000 2.848 225 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 225 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 225 G C 0.706 175.568 174.900 -0.063 0.000 1.374 225 G CA 0.266 45.322 45.100 -0.075 0.000 0.982 225 G HN 0.265 nan 8.290 nan 0.000 0.563 226 E N 1.374 121.539 120.200 -0.058 0.000 2.152 226 E HA 0.263 4.613 4.350 -0.000 0.000 0.192 226 E C 1.784 178.341 176.600 -0.072 0.000 0.983 226 E CA 1.023 57.392 56.400 -0.052 0.000 0.818 226 E CB -0.481 29.199 29.700 -0.032 0.000 0.758 226 E HN 1.119 nan 8.360 nan 0.000 0.467 227 A N 2.221 124.987 122.820 -0.090 0.000 2.444 227 A HA 0.142 4.462 4.320 -0.000 0.000 0.273 227 A C 0.320 177.804 177.584 -0.166 0.000 1.136 227 A CA -0.010 51.953 52.037 -0.124 0.000 0.799 227 A CB -0.182 18.742 19.000 -0.126 0.000 1.081 227 A HN -0.000 nan 8.150 nan 0.000 0.509 228 R N 3.398 123.805 120.500 -0.154 0.000 2.229 228 R HA 0.551 4.891 4.340 -0.000 0.000 0.332 228 R C -1.509 174.688 176.300 -0.172 0.000 0.989 228 R CA -0.449 55.562 56.100 -0.149 0.000 0.842 228 R CB 0.407 30.618 30.300 -0.148 0.000 1.119 228 R HN 0.688 nan 8.270 nan 0.000 0.456 229 L N 2.884 123.960 121.223 -0.246 0.000 2.325 229 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 229 L C 0.119 176.996 176.870 0.011 0.000 1.023 229 L CA -0.602 54.084 54.840 -0.257 0.000 0.811 229 L CB 2.169 43.865 42.059 -0.604 0.000 1.249 229 L HN 0.545 nan 8.230 nan 0.000 0.431 230 T N 2.317 116.908 114.554 0.062 0.000 2.743 230 T HA 0.477 4.827 4.350 -0.000 0.000 0.293 230 T C -0.149 174.676 174.700 0.208 0.000 0.945 230 T CA -0.341 61.850 62.100 0.151 0.000 1.030 230 T CB 0.969 69.900 68.868 0.105 0.000 0.912 230 T HN 0.206 nan 8.240 nan 0.000 0.483 231 V N 4.003 124.062 119.914 0.241 0.000 2.513 231 V HA 0.390 4.510 4.120 -0.000 0.000 0.299 231 V C 0.275 176.467 176.094 0.164 0.000 1.035 231 V CA -0.978 61.466 62.300 0.240 0.000 0.889 231 V CB 2.015 33.999 31.823 0.268 0.000 0.988 231 V HN 0.675 nan 8.190 nan 0.000 0.440 232 V N 7.808 127.806 119.914 0.140 0.000 2.479 232 V HA 0.313 4.433 4.120 -0.000 0.000 0.281 232 V C -1.935 174.176 176.094 0.027 0.000 1.031 232 V CA -1.441 60.903 62.300 0.072 0.000 1.038 232 V CB 1.377 33.231 31.823 0.051 0.000 0.981 232 V HN 0.829 nan 8.190 nan 0.000 0.478 233 P HA 0.232 nan 4.420 nan 0.000 0.276 233 P C -0.724 176.535 177.300 -0.069 0.000 1.243 233 P CA 0.201 63.297 63.100 -0.007 0.000 0.768 233 P CB 1.145 32.848 31.700 0.006 0.000 0.856 234 V N 0.981 120.836 119.914 -0.098 0.000 2.864 234 V HA 0.807 4.927 4.120 -0.000 0.000 0.314 234 V C 0.134 176.154 176.094 -0.123 0.000 1.073 234 V CA -0.963 61.224 62.300 -0.188 0.000 0.956 234 V CB 1.641 33.218 31.823 -0.409 0.000 1.023 234 V HN 0.630 nan 8.190 nan 0.000 0.435 235 S N 0.892 116.507 115.700 -0.141 0.000 2.722 235 S HA 0.439 4.909 4.470 -0.000 0.000 0.292 235 S C 0.848 175.357 174.600 -0.151 0.000 1.135 235 S CA 0.211 58.352 58.200 -0.099 0.000 1.003 235 S CB 1.591 64.746 63.200 -0.075 0.000 1.067 235 S HN 1.009 nan 8.310 nan 0.000 0.546 236 E N 0.295 120.436 120.200 -0.098 0.000 2.085 236 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 236 E C 1.343 177.862 176.600 -0.134 0.000 0.994 236 E CA 1.409 57.737 56.400 -0.120 0.000 0.801 236 E CB -0.069 29.616 29.700 -0.025 0.000 0.743 236 E HN 0.669 nan 8.360 nan 0.000 0.453 237 E N 0.610 120.754 120.200 -0.092 0.000 2.107 237 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 237 E C 1.912 178.457 176.600 -0.091 0.000 0.982 237 E CA 0.884 57.239 56.400 -0.075 0.000 0.809 237 E CB -0.146 29.524 29.700 -0.049 0.000 0.756 237 E HN 0.431 nan 8.360 nan 0.000 0.459 238 E N 0.335 120.464 120.200 -0.118 0.000 2.153 238 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 238 E C 2.128 178.639 176.600 -0.148 0.000 0.988 238 E CA 0.897 57.221 56.400 -0.128 0.000 0.811 238 E CB 0.109 29.710 29.700 -0.165 0.000 0.746 238 E HN 0.020 nan 8.360 nan 0.000 0.466 239 V N 1.020 120.791 119.914 -0.239 0.000 2.358 239 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 239 V C 2.396 178.399 176.094 -0.151 0.000 1.047 239 V CA 1.703 63.841 62.300 -0.271 0.000 1.035 239 V CB -0.453 30.974 31.823 -0.660 0.000 0.658 239 V HN 0.198 nan 8.190 nan 0.000 0.452 240 R N 0.159 120.578 120.500 -0.136 0.000 2.083 240 R HA -0.244 4.096 4.340 -0.000 0.000 0.237 240 R C 2.384 178.660 176.300 -0.039 0.000 1.137 240 R CA 2.140 58.192 56.100 -0.080 0.000 0.951 240 R CB -0.250 30.014 30.300 -0.061 0.000 0.851 240 R HN 0.495 nan 8.270 nan 0.000 0.434 241 E N 0.420 120.600 120.200 -0.033 0.000 2.110 241 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 241 E C 1.620 178.230 176.600 0.016 0.000 0.988 241 E CA 1.748 58.142 56.400 -0.010 0.000 0.804 241 E CB -0.243 29.448 29.700 -0.014 0.000 0.745 241 E HN 0.442 nan 8.360 nan 0.000 0.458 242 A N 0.198 123.041 122.820 0.038 0.000 1.930 242 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 242 A C 2.323 179.949 177.584 0.071 0.000 1.175 242 A CA 1.313 53.400 52.037 0.083 0.000 0.627 242 A CB -0.652 18.474 19.000 0.209 0.000 0.815 242 A HN 0.333 nan 8.150 nan 0.000 0.443 243 L N -0.760 120.492 121.223 0.048 0.000 2.027 243 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 243 L C 2.542 179.514 176.870 0.170 0.000 1.074 243 L CA 1.085 55.976 54.840 0.085 0.000 0.745 243 L CB -0.512 41.519 42.059 -0.048 0.000 0.898 243 L HN 0.235 nan 8.230 nan 0.000 0.433 244 V N -0.339 119.620 119.914 0.076 0.000 2.343 244 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 244 V C 2.616 178.731 176.094 0.035 0.000 1.051 244 V CA 1.730 64.059 62.300 0.050 0.000 1.036 244 V CB -0.558 31.274 31.823 0.015 0.000 0.654 244 V HN 0.369 nan 8.190 nan 0.000 0.451 245 R N 0.053 120.573 120.500 0.034 0.000 2.200 245 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 245 R C 2.147 178.452 176.300 0.008 0.000 1.127 245 R CA 1.445 57.556 56.100 0.017 0.000 0.989 245 R CB -0.278 30.035 30.300 0.022 0.000 0.869 245 R HN 0.454 nan 8.270 nan 0.000 0.459 246 S N -1.560 114.165 115.700 0.041 0.000 2.556 246 S HA 0.223 4.693 4.470 -0.000 0.000 0.216 246 S C 0.643 175.154 174.600 -0.149 0.000 0.970 246 S CA 0.510 58.711 58.200 0.002 0.000 0.912 246 S CB 1.218 64.499 63.200 0.135 0.000 0.790 246 S HN 0.620 nan 8.310 nan 0.000 0.504 247 G N 0.857 109.584 108.800 -0.122 0.000 2.167 247 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.194 247 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.194 247 G C -0.399 174.312 174.900 -0.313 0.000 1.027 247 G CA -0.534 44.439 45.100 -0.212 0.000 0.717 247 G HN 0.432 nan 8.290 nan 0.000 0.501 248 Y N -0.247 120.015 120.300 -0.062 0.000 2.420 248 Y HA 0.634 5.184 4.550 -0.001 0.000 0.334 248 Y C 0.682 176.531 175.900 -0.085 0.000 1.094 248 Y CA -0.898 57.156 58.100 -0.077 0.000 1.126 248 Y CB 1.449 39.866 38.460 -0.073 0.000 1.217 248 Y HN 0.094 nan 8.280 nan 0.000 0.462 249 K N 1.830 122.269 120.400 0.064 0.000 2.227 249 K HA 0.479 4.799 4.320 -0.000 0.000 0.280 249 K C -1.320 175.253 176.600 -0.047 0.000 1.041 249 K CA -0.457 55.820 56.287 -0.016 0.000 0.905 249 K CB 0.706 33.164 32.500 -0.070 0.000 1.068 249 K HN 0.506 nan 8.250 nan 0.000 0.470 250 V N 6.619 126.494 119.914 -0.064 0.000 2.427 250 V HA 0.133 4.253 4.120 -0.000 0.000 0.268 250 V C 1.198 177.191 176.094 -0.168 0.000 1.046 250 V CA -0.280 61.957 62.300 -0.104 0.000 0.970 250 V CB 0.940 32.723 31.823 -0.068 0.000 1.001 250 V HN 0.813 nan 8.190 nan 0.000 0.476 251 R N 2.308 122.631 120.500 -0.295 0.000 2.189 251 R HA 0.228 4.567 4.340 -0.000 0.000 0.203 251 R C -0.081 176.087 176.300 -0.221 0.000 1.012 251 R CA 0.307 56.138 56.100 -0.448 0.000 1.015 251 R CB 0.303 29.912 30.300 -1.151 0.000 0.938 251 R HN 0.749 nan 8.270 nan 0.000 0.472 252 D N -0.586 119.783 120.400 -0.053 0.000 2.886 252 D HA 0.306 4.945 4.640 -0.000 0.000 0.216 252 D C -2.038 174.344 176.300 0.136 0.000 1.256 252 D CA -0.527 53.551 54.000 0.130 0.000 0.844 252 D CB 1.433 42.450 40.800 0.361 0.000 1.669 252 D HN -0.177 nan 8.370 nan 0.000 0.513 253 L N 3.880 125.199 121.223 0.161 0.000 2.568 253 L HA 0.504 4.844 4.340 -0.000 0.000 0.262 253 L C -1.233 175.790 176.870 0.255 0.000 0.980 253 L CA -0.271 54.675 54.840 0.177 0.000 0.882 253 L CB 0.924 43.029 42.059 0.076 0.000 1.198 253 L HN 0.550 nan 8.230 nan 0.000 0.425 254 R N 1.850 122.591 120.500 0.402 0.000 2.832 254 R HA 0.923 5.263 4.340 -0.000 0.000 0.271 254 R C -0.991 175.657 176.300 0.581 0.000 0.996 254 R CA -0.814 55.558 56.100 0.453 0.000 0.977 254 R CB 1.736 32.320 30.300 0.474 0.000 1.168 254 R HN 0.402 nan 8.270 nan 0.000 0.482 255 T N 1.365 116.192 114.554 0.455 0.000 2.848 255 T HA 0.262 4.612 4.350 -0.000 0.000 0.285 255 T C -1.765 172.952 174.700 0.028 0.000 0.995 255 T CA -0.527 61.733 62.100 0.266 0.000 0.970 255 T CB 0.884 69.837 68.868 0.143 0.000 0.976 255 T HN 0.507 nan 8.240 nan 0.000 0.441 256 Y N 4.112 124.084 120.300 -0.546 0.000 2.331 256 Y HA 0.602 5.152 4.550 -0.000 0.000 0.338 256 Y C -0.590 175.051 175.900 -0.432 0.000 0.976 256 Y CA -1.260 56.318 58.100 -0.871 0.000 1.137 256 Y CB 0.556 37.910 38.460 -1.843 0.000 1.172 256 Y HN 0.545 nan 8.280 nan 0.000 0.478 257 I N 7.927 128.056 120.570 -0.734 0.000 2.337 257 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 257 I C 0.025 175.685 176.117 -0.761 0.000 1.046 257 I CA -0.621 60.357 61.300 -0.536 0.000 1.324 257 I CB 0.971 38.761 38.000 -0.351 0.000 1.409 257 I HN 0.671 nan 8.210 nan 0.000 0.494 258 M N 10.281 129.626 119.600 -0.424 0.000 2.303 258 M HA 0.193 4.673 4.480 -0.000 0.000 0.350 258 M C -2.281 173.859 176.300 -0.266 0.000 1.518 258 M CA -1.061 54.067 55.300 -0.287 0.000 1.070 258 M CB -0.145 32.381 32.600 -0.124 0.000 1.910 258 M HN 0.210 nan 8.290 nan 0.000 0.458 259 P HA 0.188 nan 4.420 nan 0.000 0.271 259 P C -0.208 177.008 177.300 -0.140 0.000 1.216 259 P CA -0.114 62.892 63.100 -0.157 0.000 0.776 259 P CB 0.571 32.236 31.700 -0.060 0.000 0.881 260 A N 2.884 125.665 122.820 -0.065 0.000 1.948 260 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 260 A C 1.964 179.527 177.584 -0.035 0.000 1.177 260 A CA 1.885 53.895 52.037 -0.045 0.000 0.636 260 A CB -1.735 17.259 19.000 -0.010 0.000 0.815 260 A HN 0.834 nan 8.150 nan 0.000 0.449 261 H N -0.795 118.252 119.070 -0.039 0.000 2.521 261 H HA 0.080 4.636 4.556 -0.000 0.000 0.286 261 H C 1.223 176.531 175.328 -0.034 0.000 1.034 261 H CA 1.289 57.318 56.048 -0.032 0.000 1.278 261 H CB -0.276 29.470 29.762 -0.027 0.000 1.386 261 H HN 0.455 nan 8.280 nan 0.000 0.567 262 L N 0.862 121.730 121.223 -0.591 0.000 2.667 262 L HA 0.113 4.453 4.340 -0.000 0.000 0.232 262 L C 0.454 177.184 176.870 -0.233 0.000 1.138 262 L CA -0.116 54.444 54.840 -0.468 0.000 0.921 262 L CB 0.297 42.066 42.059 -0.483 0.000 1.180 262 L HN 0.072 nan 8.230 nan 0.000 0.487 263 Q N 0.958 120.659 119.800 -0.164 0.000 2.472 263 Q HA 0.060 4.399 4.340 -0.000 0.000 0.227 263 Q C 1.034 176.992 176.000 -0.069 0.000 1.156 263 Q CA 0.023 55.759 55.803 -0.112 0.000 0.924 263 Q CB 0.534 29.222 28.738 -0.084 0.000 1.354 263 Q HN 0.245 nan 8.270 nan 0.000 0.525 264 T N -0.697 113.814 114.554 -0.072 0.000 3.086 264 T HA 0.299 4.649 4.350 -0.000 0.000 0.250 264 T C 1.212 175.921 174.700 0.016 0.000 1.074 264 T CA 0.183 62.263 62.100 -0.034 0.000 0.988 264 T CB 0.218 69.054 68.868 -0.054 0.000 0.988 264 T HN 0.719 nan 8.240 nan 0.000 0.530 265 G N 1.250 110.073 108.800 0.040 0.000 2.141 265 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.242 265 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.242 265 G C 0.847 175.898 174.900 0.251 0.000 0.982 265 G CA 0.477 45.677 45.100 0.167 0.000 0.662 265 G HN 1.295 nan 8.290 nan 0.000 0.527 266 V N -1.930 118.043 119.914 0.099 0.000 3.541 266 V HA 0.511 4.631 4.120 -0.000 0.000 0.267 266 V C 0.418 176.544 176.094 0.052 0.000 1.213 266 V CA 1.406 63.785 62.300 0.131 0.000 1.149 266 V CB -0.294 31.541 31.823 0.021 0.000 0.822 266 V HN 0.907 nan 8.190 nan 0.000 0.462 267 D N -0.985 119.201 120.400 -0.356 0.000 2.769 267 D HA 0.209 4.849 4.640 -0.000 0.000 0.309 267 D C -0.858 174.777 176.300 -1.109 0.000 1.315 267 D CA 0.170 53.583 54.000 -0.979 0.000 0.780 267 D CB 0.181 40.747 40.800 -0.390 0.000 1.312 267 D HN 0.124 nan 8.370 nan 0.000 0.437 268 D N -0.115 119.570 120.400 -1.192 0.000 2.643 268 D HA 0.159 4.799 4.640 -0.000 0.000 0.244 268 D C -0.037 176.063 176.300 -0.333 0.000 1.257 268 D CA -0.472 53.161 54.000 -0.612 0.000 0.831 268 D CB -0.098 40.402 40.800 -0.500 0.000 1.043 268 D HN 0.253 nan 8.370 nan 0.000 0.488 269 V N 1.222 120.959 119.914 -0.294 0.000 2.617 269 V HA -0.032 4.087 4.120 -0.000 0.000 0.304 269 V C 0.930 176.955 176.094 -0.115 0.000 1.040 269 V CA 0.402 62.608 62.300 -0.156 0.000 1.149 269 V CB 0.926 32.673 31.823 -0.125 0.000 0.914 269 V HN 0.072 nan 8.190 nan 0.000 0.487 270 K N 4.886 125.243 120.400 -0.072 0.000 2.334 270 K HA 0.378 4.698 4.320 -0.000 0.000 0.195 270 K C 0.520 177.078 176.600 -0.070 0.000 1.045 270 K CA 0.957 57.202 56.287 -0.070 0.000 1.004 270 K CB 0.748 33.217 32.500 -0.051 0.000 0.837 270 K HN 0.874 nan 8.250 nan 0.000 0.510 271 G N -0.283 108.501 108.800 -0.026 0.000 2.495 271 G HA2 0.442 4.402 3.960 -0.000 0.000 0.294 271 G HA3 0.442 4.402 3.960 -0.000 0.000 0.294 271 G C -1.744 173.202 174.900 0.077 0.000 1.397 271 G CA -0.588 44.504 45.100 -0.012 0.000 0.790 271 G HN -0.165 nan 8.290 nan 0.000 0.486 272 V N 0.296 120.258 119.914 0.081 0.000 2.789 272 V HA 0.744 4.863 4.120 -0.000 0.000 0.311 272 V C -0.741 175.449 176.094 0.160 0.000 1.073 272 V CA -0.738 61.624 62.300 0.102 0.000 0.921 272 V CB 1.427 33.336 31.823 0.143 0.000 1.009 272 V HN 0.938 nan 8.190 nan 0.000 0.426 273 F N 2.616 122.684 119.950 0.197 0.000 2.507 273 F HA 0.882 5.409 4.527 -0.001 0.000 0.327 273 F C -1.201 174.843 175.800 0.407 0.000 1.068 273 F CA -1.648 56.521 58.000 0.282 0.000 0.965 273 F CB 1.443 40.520 39.000 0.127 0.000 1.192 273 F HN 0.393 nan 8.300 nan 0.000 0.476 274 F N 2.397 122.669 119.950 0.537 0.000 2.518 274 F HA 0.810 5.336 4.527 -0.001 0.000 0.323 274 F C -1.244 174.728 175.800 0.287 0.000 1.129 274 F CA -0.987 57.178 58.000 0.276 0.000 0.920 274 F CB 1.422 40.436 39.000 0.024 0.000 1.160 274 F HN 0.939 nan 8.300 nan 0.000 0.440 275 A N 5.477 128.000 122.820 -0.496 0.000 2.343 275 A HA 0.573 4.893 4.320 -0.000 0.000 0.316 275 A C -2.295 174.940 177.584 -0.582 0.000 1.104 275 A CA -0.463 51.368 52.037 -0.344 0.000 0.768 275 A CB 0.630 19.558 19.000 -0.120 0.000 1.213 275 A HN 0.817 nan 8.150 nan 0.000 0.456 276 W N 3.322 124.341 121.300 -0.468 0.000 2.294 276 W HA 0.686 5.345 4.660 -0.001 0.000 0.314 276 W C -0.568 175.856 176.519 -0.159 0.000 1.044 276 W CA -1.245 55.927 57.345 -0.289 0.000 1.284 276 W CB 0.973 30.379 29.460 -0.090 0.000 1.231 276 W HN 0.949 nan 8.180 nan 0.000 0.419 277 A N 5.255 128.142 122.820 0.112 0.000 2.401 277 A HA 0.651 4.970 4.320 -0.000 0.000 0.310 277 A C -1.398 176.231 177.584 0.075 0.000 1.075 277 A CA -0.752 51.234 52.037 -0.085 0.000 0.746 277 A CB 1.895 20.674 19.000 -0.370 0.000 1.277 277 A HN 0.606 nan 8.150 nan 0.000 0.425 278 Q N 1.397 121.224 119.800 0.045 0.000 2.333 278 Q HA 0.371 4.710 4.340 -0.000 0.000 0.268 278 Q C -0.561 175.507 176.000 0.113 0.000 1.007 278 Q CA -0.601 55.174 55.803 -0.046 0.000 0.810 278 Q CB 1.164 29.724 28.738 -0.295 0.000 1.264 278 Q HN 0.701 nan 8.270 nan 0.000 0.452 279 K N 3.125 123.572 120.400 0.077 0.000 2.447 279 K HA 0.094 4.414 4.320 -0.000 0.000 0.281 279 K C -0.690 175.799 176.600 -0.185 0.000 1.031 279 K CA -0.273 55.868 56.287 -0.243 0.000 1.019 279 K CB 0.515 32.845 32.500 -0.284 0.000 0.918 279 K HN 0.450 nan 8.250 nan 0.000 0.476 280 V N 3.748 123.541 119.914 -0.202 0.000 2.763 280 V HA 0.344 4.463 4.120 -0.000 0.000 0.306 280 V C 0.999 177.021 176.094 -0.119 0.000 1.059 280 V CA 1.130 63.351 62.300 -0.132 0.000 1.138 280 V CB 0.599 32.352 31.823 -0.117 0.000 0.940 280 V HN 1.098 nan 8.190 nan 0.000 0.489 281 G N 0.000 108.751 108.800 -0.082 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 45.062 45.100 -0.063 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925