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 3kr2_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 0.000 177.307 177.300 0.011 0.000 1.155 14 P CA 0.000 63.107 63.100 0.011 0.000 0.800 14 P CB 0.000 31.706 31.700 0.010 0.000 0.726 15 D N 0.357 120.762 120.400 0.008 0.000 2.303 15 D HA 0.389 5.028 4.640 -0.001 0.000 0.236 15 D C 0.879 177.179 176.300 -0.001 0.000 1.068 15 D CA 0.171 54.174 54.000 0.005 0.000 0.830 15 D CB 1.876 42.678 40.800 0.003 0.000 1.109 15 D HN 0.390 nan 8.370 nan 0.000 0.496 16 S N 2.363 118.061 115.700 -0.003 0.000 2.458 16 S HA 0.008 4.478 4.470 -0.001 0.000 0.223 16 S C 1.942 176.514 174.600 -0.046 0.000 1.019 16 S CA 0.576 58.762 58.200 -0.022 0.000 0.937 16 S CB 0.102 63.298 63.200 -0.006 0.000 0.788 16 S HN 0.405 nan 8.310 nan 0.000 0.511 17 A N 3.302 126.107 122.820 -0.024 0.000 1.908 17 A HA 0.077 4.396 4.320 -0.001 0.000 0.218 17 A C 0.167 177.736 177.584 -0.024 0.000 1.181 17 A CA 1.556 53.580 52.037 -0.023 0.000 0.627 17 A CB -1.864 17.134 19.000 -0.004 0.000 0.818 17 A HN 0.537 nan 8.150 nan 0.000 0.445 18 P HA -0.094 nan 4.420 nan 0.000 0.214 18 P C 1.826 179.114 177.300 -0.020 0.000 1.163 18 P CA 1.738 64.832 63.100 -0.011 0.000 0.883 18 P CB -0.458 31.239 31.700 -0.005 0.000 0.788 19 G N -0.039 108.741 108.800 -0.033 0.000 2.446 19 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 19 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 19 G C 1.551 176.406 174.900 -0.075 0.000 1.168 19 G CA 0.759 45.835 45.100 -0.041 0.000 0.771 19 G HN 0.313 nan 8.290 nan 0.000 0.551 20 Q N 0.193 119.903 119.800 -0.150 0.000 2.181 20 Q HA -0.049 4.291 4.340 -0.001 0.000 0.205 20 Q C 2.926 178.888 176.000 -0.063 0.000 0.980 20 Q CA 1.244 56.919 55.803 -0.213 0.000 0.862 20 Q CB -0.249 28.319 28.738 -0.284 0.000 0.905 20 Q HN 0.515 nan 8.270 nan 0.000 0.429 21 A N 0.892 123.698 122.820 -0.024 0.000 1.929 21 A HA 0.007 4.326 4.320 -0.001 0.000 0.216 21 A C 2.298 179.901 177.584 0.032 0.000 1.176 21 A CA 1.193 53.242 52.037 0.020 0.000 0.628 21 A CB -0.628 18.385 19.000 0.020 0.000 0.816 21 A HN 0.376 nan 8.150 nan 0.000 0.444 22 A N -0.214 122.617 122.820 0.018 0.000 1.883 22 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 22 A C 2.238 179.850 177.584 0.046 0.000 1.186 22 A CA 1.998 54.051 52.037 0.026 0.000 0.624 22 A CB -1.088 17.923 19.000 0.018 0.000 0.822 22 A HN 0.384 nan 8.150 nan 0.000 0.444 23 V N -0.125 119.821 119.914 0.053 0.000 2.233 23 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 23 V C 3.098 179.282 176.094 0.149 0.000 1.050 23 V CA 2.197 64.567 62.300 0.116 0.000 1.010 23 V CB -1.451 30.438 31.823 0.109 0.000 0.637 23 V HN 0.648 nan 8.190 nan 0.000 0.444 24 A N -0.453 122.398 122.820 0.053 0.000 1.917 24 A HA -0.308 4.012 4.320 -0.001 0.000 0.219 24 A C 2.578 180.284 177.584 0.202 0.000 1.182 24 A CA 2.664 54.761 52.037 0.100 0.000 0.633 24 A CB -0.995 18.117 19.000 0.186 0.000 0.819 24 A HN 0.537 nan 8.150 nan 0.000 0.448 25 S N -0.374 115.407 115.700 0.135 0.000 2.353 25 S HA -0.105 4.364 4.470 -0.001 0.000 0.222 25 S C 2.205 176.864 174.600 0.099 0.000 1.035 25 S CA 1.924 60.189 58.200 0.109 0.000 1.025 25 S CB -0.599 62.640 63.200 0.066 0.000 0.902 25 S HN 0.972 nan 8.310 nan 0.000 0.440 26 A N -0.337 122.521 122.820 0.063 0.000 1.933 26 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 26 A C 1.928 179.491 177.584 -0.035 0.000 1.175 26 A CA 1.536 53.558 52.037 -0.025 0.000 0.628 26 A CB -1.096 17.841 19.000 -0.105 0.000 0.814 26 A HN 0.738 nan 8.150 nan 0.000 0.444 27 Y N -0.103 120.240 120.300 0.072 0.000 2.571 27 Y HA -0.099 4.451 4.550 -0.000 0.000 0.294 27 Y C 2.347 178.360 175.900 0.189 0.000 1.141 27 Y CA 0.982 59.153 58.100 0.118 0.000 1.308 27 Y CB 0.188 38.661 38.460 0.021 0.000 1.002 27 Y HN 0.300 nan 8.280 nan 0.000 0.551 28 Q N -0.159 119.801 119.800 0.265 0.000 2.437 28 Q HA -0.095 4.245 4.340 -0.001 0.000 0.210 28 Q C 1.607 177.709 176.000 0.170 0.000 0.972 28 Q CA 1.049 56.980 55.803 0.212 0.000 0.903 28 Q CB -0.074 28.756 28.738 0.154 0.000 0.967 28 Q HN 0.446 nan 8.270 nan 0.000 0.486 29 R N -1.115 119.471 120.500 0.144 0.000 2.334 29 R HA 0.129 4.468 4.340 -0.001 0.000 0.212 29 R C -0.021 176.349 176.300 0.116 0.000 0.897 29 R CA -0.381 55.775 56.100 0.093 0.000 1.056 29 R CB 0.207 30.523 30.300 0.027 0.000 1.046 29 R HN 0.007 nan 8.270 nan 0.000 0.513 30 F N 2.667 122.643 119.950 0.043 0.000 2.571 30 F HA -0.053 4.473 4.527 -0.001 0.000 0.390 30 F C -0.075 175.781 175.800 0.094 0.000 1.043 30 F CA 0.407 58.448 58.000 0.068 0.000 1.164 30 F CB 0.323 39.445 39.000 0.203 0.000 1.049 30 F HN -0.030 nan 8.300 nan 0.000 0.552 31 E N 8.638 128.632 120.200 -0.344 0.000 2.055 31 E HA 0.154 4.504 4.350 -0.001 0.000 0.274 31 E C -1.850 174.548 176.600 -0.336 0.000 0.949 31 E CA -1.725 54.551 56.400 -0.207 0.000 0.775 31 E CB 1.166 30.800 29.700 -0.110 0.000 1.097 31 E HN 0.452 nan 8.360 nan 0.000 0.404 32 P HA -0.212 nan 4.420 nan 0.000 0.215 32 P C 1.233 178.578 177.300 0.075 0.000 1.157 32 P CA 1.012 64.160 63.100 0.079 0.000 0.874 32 P CB 0.308 32.140 31.700 0.220 0.000 0.790 33 R N -0.471 120.061 120.500 0.054 0.000 2.091 33 R HA -0.054 4.285 4.340 -0.001 0.000 0.238 33 R C 2.225 178.540 176.300 0.026 0.000 1.136 33 R CA 1.845 57.981 56.100 0.060 0.000 0.959 33 R CB -1.676 28.665 30.300 0.068 0.000 0.856 33 R HN 0.175 nan 8.270 nan 0.000 0.437 34 A N -0.066 122.748 122.820 -0.011 0.000 1.930 34 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 34 A C 2.087 179.660 177.584 -0.017 0.000 1.175 34 A CA 1.147 53.170 52.037 -0.023 0.000 0.627 34 A CB -0.702 18.270 19.000 -0.047 0.000 0.815 34 A HN 0.416 nan 8.150 nan 0.000 0.443 35 Y N 0.588 120.790 120.300 -0.163 0.000 2.145 35 Y HA -0.164 4.385 4.550 -0.001 0.000 0.286 35 Y C 1.923 177.799 175.900 -0.040 0.000 1.145 35 Y CA 1.859 59.901 58.100 -0.097 0.000 1.148 35 Y CB -0.328 38.050 38.460 -0.137 0.000 0.981 35 Y HN 0.216 nan 8.280 nan 0.000 0.507 36 L N 0.077 121.263 121.223 -0.062 0.000 2.017 36 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 36 L C 2.750 179.498 176.870 -0.204 0.000 1.073 36 L CA 1.981 56.669 54.840 -0.253 0.000 0.745 36 L CB -0.642 41.104 42.059 -0.521 0.000 0.894 36 L HN 0.168 nan 8.230 nan 0.000 0.432 37 R N 0.386 120.842 120.500 -0.074 0.000 2.091 37 R HA -0.181 4.159 4.340 -0.001 0.000 0.238 37 R C 2.045 178.277 176.300 -0.113 0.000 1.136 37 R CA 1.943 58.031 56.100 -0.021 0.000 0.959 37 R CB -0.183 30.123 30.300 0.009 0.000 0.856 37 R HN 0.350 nan 8.270 nan 0.000 0.437 38 N N 0.300 118.894 118.700 -0.176 0.000 2.244 38 N HA -0.102 4.638 4.740 -0.001 0.000 0.183 38 N C 0.741 176.041 175.510 -0.349 0.000 1.016 38 N CA 1.257 54.185 53.050 -0.204 0.000 0.866 38 N CB -0.110 38.287 38.487 -0.150 0.000 0.980 38 N HN 0.419 nan 8.380 nan 0.000 0.430 39 N N -1.279 117.072 118.700 -0.580 0.000 2.382 39 N HA 0.089 4.829 4.740 -0.001 0.000 0.200 39 N C 0.201 175.066 175.510 -1.076 0.000 1.122 39 N CA 0.236 52.712 53.050 -0.956 0.000 0.870 39 N CB 0.485 38.074 38.487 -1.498 0.000 1.176 39 N HN 0.287 nan 8.380 nan 0.000 0.474 40 Y N 0.489 120.645 120.300 -0.241 0.000 2.588 40 Y HA 0.511 5.061 4.550 -0.000 0.000 0.247 40 Y C 0.726 176.678 175.900 0.088 0.000 1.157 40 Y CA -0.578 57.463 58.100 -0.098 0.000 1.215 40 Y CB 0.796 39.064 38.460 -0.321 0.000 1.245 40 Y HN -0.085 nan 8.280 nan 0.000 0.534 41 A N 0.735 123.615 122.820 0.099 0.000 2.269 41 A HA 0.682 5.001 4.320 -0.001 0.000 0.327 41 A C -2.641 174.948 177.584 0.009 0.000 1.112 41 A CA -1.933 50.154 52.037 0.083 0.000 0.865 41 A CB 0.349 19.385 19.000 0.060 0.000 1.227 41 A HN -0.122 nan 8.150 nan 0.000 0.498 42 P HA 0.187 nan 4.420 nan 0.000 0.270 42 P C -1.835 175.448 177.300 -0.027 0.000 1.223 42 P CA -0.719 62.369 63.100 -0.020 0.000 0.785 42 P CB 0.093 31.781 31.700 -0.020 0.000 0.923 43 P HA 0.046 nan 4.420 nan 0.000 0.220 43 P C 1.207 178.490 177.300 -0.028 0.000 1.152 43 P CA 1.245 64.343 63.100 -0.002 0.000 0.812 43 P CB 0.112 31.833 31.700 0.035 0.000 0.792 44 R N -0.426 120.027 120.500 -0.077 0.000 2.120 44 R HA 0.017 4.357 4.340 -0.001 0.000 0.234 44 R C 2.206 178.464 176.300 -0.069 0.000 1.123 44 R CA 1.407 57.438 56.100 -0.114 0.000 0.975 44 R CB -0.998 29.172 30.300 -0.216 0.000 0.866 44 R HN 0.220 nan 8.270 nan 0.000 0.446 45 G N 0.687 109.474 108.800 -0.023 0.000 3.088 45 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.212 45 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.212 45 G C -0.383 174.480 174.900 -0.062 0.000 1.173 45 G CA -0.311 44.829 45.100 0.068 0.000 0.779 45 G HN 0.162 nan 8.290 nan 0.000 0.540 46 D N 0.518 120.873 120.400 -0.075 0.000 2.336 46 D HA 0.182 4.821 4.640 -0.001 0.000 0.249 46 D C 1.311 177.514 176.300 -0.162 0.000 1.213 46 D CA -0.317 53.625 54.000 -0.096 0.000 0.870 46 D CB 0.580 41.354 40.800 -0.043 0.000 1.076 46 D HN 0.024 nan 8.370 nan 0.000 0.483 47 L N 3.197 124.273 121.223 -0.246 0.000 2.592 47 L HA 0.094 4.433 4.340 -0.001 0.000 0.227 47 L C 1.685 178.412 176.870 -0.238 0.000 1.127 47 L CA -0.291 54.312 54.840 -0.395 0.000 0.884 47 L CB 0.010 41.696 42.059 -0.621 0.000 1.065 47 L HN 0.554 nan 8.230 nan 0.000 0.457 48 C N -0.447 118.797 119.300 -0.093 0.000 2.486 48 C HA -0.015 4.444 4.460 -0.001 0.000 0.279 48 C C 1.538 176.541 174.990 0.021 0.000 1.302 48 C CA -0.022 58.994 59.018 -0.004 0.000 1.720 48 C CB -0.719 27.018 27.740 -0.005 0.000 2.030 48 C HN 0.471 nan 8.230 nan 0.000 0.490 49 N N 1.361 120.065 118.700 0.006 0.000 2.420 49 N HA 0.094 4.833 4.740 -0.001 0.000 0.262 49 N C -1.867 173.675 175.510 0.053 0.000 1.144 49 N CA -1.190 51.883 53.050 0.038 0.000 0.952 49 N CB 1.230 39.749 38.487 0.054 0.000 1.081 49 N HN 0.216 nan 8.380 nan 0.000 0.480 50 P HA 0.036 nan 4.420 nan 0.000 0.233 50 P C 0.238 177.623 177.300 0.142 0.000 1.167 50 P CA 0.723 63.892 63.100 0.115 0.000 0.770 50 P CB 0.385 32.153 31.700 0.114 0.000 0.837 51 N N -0.464 118.321 118.700 0.141 0.000 2.398 51 N HA 0.052 4.792 4.740 -0.001 0.000 0.188 51 N C 1.144 176.805 175.510 0.252 0.000 1.122 51 N CA 0.336 53.500 53.050 0.192 0.000 0.866 51 N CB -0.023 38.551 38.487 0.145 0.000 0.970 51 N HN 0.132 nan 8.380 nan 0.000 0.462 52 G N -0.218 108.678 108.800 0.161 0.000 2.562 52 G HA2 0.244 4.204 3.960 -0.001 0.000 0.275 52 G HA3 0.244 4.204 3.960 -0.001 0.000 0.275 52 G C 1.052 175.921 174.900 -0.051 0.000 1.196 52 G CA -0.515 44.647 45.100 0.104 0.000 0.908 52 G HN 0.022 nan 8.290 nan 0.000 0.524 53 V N 1.447 121.231 119.914 -0.217 0.000 2.379 53 V HA 0.008 4.128 4.120 -0.001 0.000 0.245 53 V C 2.698 178.684 176.094 -0.180 0.000 1.044 53 V CA 2.893 64.859 62.300 -0.557 0.000 1.036 53 V CB -0.842 30.733 31.823 -0.412 0.000 0.664 53 V HN 0.851 nan 8.190 nan 0.000 0.453 54 G N 0.465 109.206 108.800 -0.098 0.000 2.553 54 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.218 54 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.218 54 G C -0.231 174.639 174.900 -0.051 0.000 1.195 54 G CA 1.324 46.402 45.100 -0.037 0.000 0.779 54 G HN 0.551 nan 8.290 nan 0.000 0.577 55 P HA -0.055 nan 4.420 nan 0.000 0.219 55 P C 1.257 178.597 177.300 0.066 0.000 1.150 55 P CA 0.817 63.882 63.100 -0.058 0.000 0.814 55 P CB -0.079 31.586 31.700 -0.058 0.000 0.787 56 W N 1.779 123.000 121.300 -0.131 0.000 2.333 56 W HA -0.176 4.484 4.660 -0.000 0.000 0.316 56 W C 2.013 178.454 176.519 -0.130 0.000 1.215 56 W CA 1.835 59.100 57.345 -0.133 0.000 1.278 56 W CB -0.518 28.778 29.460 -0.273 0.000 1.154 56 W HN -0.209 nan 8.180 nan 0.000 0.486 57 K N -0.021 120.424 120.400 0.074 0.000 2.001 57 K HA -0.239 4.081 4.320 -0.001 0.000 0.214 57 K C 2.019 178.525 176.600 -0.156 0.000 1.050 57 K CA 2.258 58.505 56.287 -0.066 0.000 0.934 57 K CB -1.038 31.595 32.500 0.221 0.000 0.718 57 K HN 0.272 nan 8.250 nan 0.000 0.443 58 L N 0.540 121.774 121.223 0.017 0.000 2.043 58 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 58 L C 2.768 179.598 176.870 -0.067 0.000 1.075 58 L CA 1.304 56.179 54.840 0.059 0.000 0.752 58 L CB -0.461 41.703 42.059 0.176 0.000 0.891 58 L HN 0.229 nan 8.230 nan 0.000 0.432 59 R N -0.467 119.952 120.500 -0.135 0.000 2.081 59 R HA -0.168 4.172 4.340 -0.001 0.000 0.235 59 R C 2.460 178.522 176.300 -0.396 0.000 1.131 59 R CA 1.946 57.925 56.100 -0.201 0.000 0.960 59 R CB -0.383 29.818 30.300 -0.165 0.000 0.856 59 R HN 0.387 nan 8.270 nan 0.000 0.436 60 C N 0.319 119.192 119.300 -0.713 0.000 2.429 60 C HA -0.053 4.406 4.460 -0.001 0.000 0.277 60 C C 2.539 176.979 174.990 -0.917 0.000 1.262 60 C CA 0.539 58.892 59.018 -1.108 0.000 1.733 60 C CB -0.901 25.646 27.740 -1.988 0.000 2.010 60 C HN 0.501 nan 8.230 nan 0.000 0.483 61 L N 1.029 121.898 121.223 -0.590 0.000 2.027 61 L HA -0.121 4.219 4.340 -0.001 0.000 0.206 61 L C 2.898 179.729 176.870 -0.065 0.000 1.074 61 L CA 1.638 56.339 54.840 -0.232 0.000 0.745 61 L CB -0.809 41.265 42.059 0.025 0.000 0.898 61 L HN 0.324 nan 8.230 nan 0.000 0.433 62 A N -0.341 122.452 122.820 -0.045 0.000 1.858 62 A HA -0.270 4.050 4.320 -0.001 0.000 0.216 62 A C 2.216 179.772 177.584 -0.046 0.000 1.190 62 A CA 1.729 53.783 52.037 0.029 0.000 0.617 62 A CB -0.615 18.390 19.000 0.009 0.000 0.827 62 A HN 0.491 nan 8.150 nan 0.000 0.443 63 Q N -0.981 118.733 119.800 -0.144 0.000 2.181 63 Q HA -0.134 4.206 4.340 -0.001 0.000 0.205 63 Q C 2.092 177.971 176.000 -0.202 0.000 0.980 63 Q CA 1.836 57.554 55.803 -0.141 0.000 0.862 63 Q CB -0.386 28.261 28.738 -0.153 0.000 0.905 63 Q HN 0.691 nan 8.270 nan 0.000 0.429 64 T N 0.227 114.574 114.554 -0.346 0.000 2.809 64 T HA -0.051 4.299 4.350 -0.001 0.000 0.260 64 T C 1.328 175.612 174.700 -0.694 0.000 1.039 64 T CA 0.863 62.586 62.100 -0.628 0.000 1.141 64 T CB -0.257 68.131 68.868 -0.800 0.000 0.869 64 T HN 0.211 nan 8.240 nan 0.000 0.437 65 F N 1.505 121.210 119.950 -0.407 0.000 2.365 65 F HA 0.079 4.606 4.527 -0.001 0.000 0.300 65 F C 2.516 178.106 175.800 -0.350 0.000 1.090 65 F CA 0.473 58.170 58.000 -0.505 0.000 1.408 65 F CB -0.250 38.447 39.000 -0.505 0.000 1.060 65 F HN 0.130 nan 8.300 nan 0.000 0.534 66 A N -0.172 122.623 122.820 -0.042 0.000 2.168 66 A HA -0.113 4.207 4.320 -0.001 0.000 0.215 66 A C 2.160 179.735 177.584 -0.015 0.000 1.152 66 A CA 1.529 53.573 52.037 0.012 0.000 0.716 66 A CB -1.205 17.803 19.000 0.013 0.000 0.794 66 A HN 0.392 nan 8.150 nan 0.000 0.465 67 T N -4.056 110.451 114.554 -0.080 0.000 3.035 67 T HA 0.265 4.615 4.350 -0.001 0.000 0.268 67 T C 1.670 176.367 174.700 -0.006 0.000 1.109 67 T CA 1.264 63.349 62.100 -0.025 0.000 1.119 67 T CB -0.424 68.443 68.868 -0.001 0.000 0.900 67 T HN 1.579 nan 8.240 nan 0.000 0.503 68 G N 1.397 110.175 108.800 -0.037 0.000 2.189 68 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.267 68 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.267 68 G C 0.735 175.622 174.900 -0.021 0.000 0.975 68 G CA 0.569 45.669 45.100 -0.000 0.000 0.644 68 G HN 0.610 nan 8.290 nan 0.000 0.537 69 E N -0.649 119.527 120.200 -0.041 0.000 2.358 69 E HA 0.147 4.496 4.350 -0.001 0.000 0.195 69 E C 0.564 177.071 176.600 -0.156 0.000 1.010 69 E CA 0.745 57.150 56.400 0.009 0.000 0.856 69 E CB 0.337 30.159 29.700 0.203 0.000 0.795 69 E HN 0.388 nan 8.360 nan 0.000 0.504 70 V N 1.257 120.996 119.914 -0.292 0.000 2.277 70 V HA 0.280 4.399 4.120 -0.001 0.000 0.269 70 V C -0.216 175.873 176.094 -0.008 0.000 1.036 70 V CA -0.338 61.787 62.300 -0.292 0.000 0.821 70 V CB 1.041 32.570 31.823 -0.490 0.000 1.052 70 V HN -0.041 nan 8.190 nan 0.000 0.462 71 S N 2.698 118.412 115.700 0.024 0.000 2.656 71 S HA 0.974 5.444 4.470 -0.001 0.000 0.273 71 S C -0.204 174.317 174.600 -0.132 0.000 1.168 71 S CA 0.301 58.331 58.200 -0.284 0.000 0.817 71 S CB 2.108 65.194 63.200 -0.190 0.000 1.146 71 S HN 1.292 nan 8.310 nan 0.000 0.475 72 G N 1.152 109.736 108.800 -0.360 0.000 2.368 72 G HA2 0.208 4.167 3.960 -0.001 0.000 0.269 72 G HA3 0.208 4.167 3.960 -0.001 0.000 0.269 72 G C -0.254 174.660 174.900 0.024 0.000 1.291 72 G CA -0.016 45.085 45.100 0.002 0.000 0.903 72 G HN 0.668 nan 8.290 nan 0.000 0.483 73 R N -0.616 119.990 120.500 0.177 0.000 2.087 73 R HA 0.285 4.625 4.340 -0.001 0.000 0.216 73 R C 1.122 177.588 176.300 0.275 0.000 1.114 73 R CA 1.730 57.925 56.100 0.159 0.000 1.002 73 R CB -0.031 30.329 30.300 0.100 0.000 0.903 73 R HN 0.777 nan 8.270 nan 0.000 0.445 74 T N -1.110 113.627 114.554 0.306 0.000 2.863 74 T HA 0.559 4.909 4.350 -0.001 0.000 0.285 74 T C -0.756 173.972 174.700 0.046 0.000 1.009 74 T CA -0.872 61.335 62.100 0.179 0.000 0.989 74 T CB 2.040 70.959 68.868 0.086 0.000 1.004 74 T HN 0.085 nan 8.240 nan 0.000 0.455 75 L N 2.534 123.687 121.223 -0.116 0.000 2.422 75 L HA 0.814 5.153 4.340 -0.001 0.000 0.264 75 L C -1.824 174.932 176.870 -0.190 0.000 0.984 75 L CA -1.024 53.602 54.840 -0.356 0.000 0.819 75 L CB 1.802 43.414 42.059 -0.745 0.000 1.330 75 L HN 0.837 nan 8.230 nan 0.000 0.410 76 I N 3.110 123.577 120.570 -0.171 0.000 2.418 76 I HA 0.334 4.504 4.170 -0.001 0.000 0.287 76 I C -1.203 174.839 176.117 -0.126 0.000 1.008 76 I CA -0.558 60.673 61.300 -0.116 0.000 1.104 76 I CB 1.830 39.785 38.000 -0.075 0.000 1.264 76 I HN 0.590 nan 8.210 nan 0.000 0.438 77 D N 7.379 127.705 120.400 -0.123 0.000 2.280 77 D HA 0.313 4.952 4.640 -0.001 0.000 0.243 77 D C -0.546 175.688 176.300 -0.110 0.000 1.129 77 D CA -0.253 53.668 54.000 -0.131 0.000 0.848 77 D CB 0.961 41.666 40.800 -0.158 0.000 1.107 77 D HN 0.140 nan 8.370 nan 0.000 0.471 78 I N 3.551 124.058 120.570 -0.106 0.000 2.304 78 I HA 0.307 4.476 4.170 -0.001 0.000 0.291 78 I C 1.351 177.409 176.117 -0.099 0.000 1.018 78 I CA -0.375 60.868 61.300 -0.095 0.000 1.260 78 I CB 0.408 38.352 38.000 -0.094 0.000 1.390 78 I HN 0.770 nan 8.210 nan 0.000 0.475 79 G N 4.674 113.416 108.800 -0.096 0.000 2.324 79 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.292 79 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.292 79 G C 0.922 175.768 174.900 -0.091 0.000 1.079 79 G CA 0.470 45.508 45.100 -0.103 0.000 1.026 79 G HN 0.620 nan 8.290 nan 0.000 0.506 80 S N -0.338 115.304 115.700 -0.097 0.000 2.400 80 S HA 0.204 4.674 4.470 -0.001 0.000 0.232 80 S C 2.507 177.065 174.600 -0.070 0.000 1.025 80 S CA 1.522 59.655 58.200 -0.112 0.000 0.993 80 S CB -0.440 62.683 63.200 -0.128 0.000 0.808 80 S HN 2.433 nan 8.310 nan 0.000 0.478 81 G N 1.983 110.746 108.800 -0.062 0.000 2.574 81 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.282 81 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.282 81 G C -2.338 172.592 174.900 0.049 0.000 1.257 81 G CA 0.182 45.269 45.100 -0.023 0.000 0.956 81 G HN 0.367 nan 8.290 nan 0.000 0.560 82 P HA 0.238 nan 4.420 nan 0.000 0.254 82 P C 0.313 177.689 177.300 0.127 0.000 1.620 82 P CA 1.101 64.301 63.100 0.167 0.000 1.050 82 P CB 0.097 31.953 31.700 0.259 0.000 1.539 83 T N -2.891 111.639 114.554 -0.039 0.000 2.932 83 T HA 0.474 4.824 4.350 -0.001 0.000 0.289 83 T C 0.747 174.948 174.700 -0.832 0.000 1.039 83 T CA -0.553 61.309 62.100 -0.397 0.000 1.024 83 T CB 1.980 70.668 68.868 -0.299 0.000 1.090 83 T HN -0.144 nan 8.240 nan 0.000 0.496 84 V N -0.505 118.472 119.914 -1.562 0.000 3.451 84 V HA 0.218 4.337 4.120 -0.001 0.000 0.288 84 V C 1.732 177.153 176.094 -1.123 0.000 1.502 84 V CA 0.359 61.897 62.300 -1.271 0.000 1.026 84 V CB -1.626 29.325 31.823 -1.452 0.000 0.840 84 V HN 0.946 nan 8.190 nan 0.000 0.437 85 Y N 2.727 122.288 120.300 -1.231 0.000 2.241 85 Y HA -0.186 4.364 4.550 -0.001 0.000 0.286 85 Y C 2.299 178.020 175.900 -0.299 0.000 1.166 85 Y CA 1.927 59.656 58.100 -0.617 0.000 1.203 85 Y CB -0.818 37.314 38.460 -0.546 0.000 0.977 85 Y HN 0.461 nan 8.280 nan 0.000 0.529 86 Q N 1.289 120.250 119.800 -1.400 0.000 2.515 86 Q HA -0.021 4.319 4.340 -0.001 0.000 0.212 86 Q C 1.000 176.775 176.000 -0.375 0.000 0.970 86 Q CA 1.133 56.453 55.803 -0.806 0.000 0.941 86 Q CB -0.310 27.913 28.738 -0.858 0.000 0.998 86 Q HN 0.752 nan 8.270 nan 0.000 0.518 87 L N -0.136 120.864 121.223 -0.371 0.000 2.858 87 L HA 0.206 4.546 4.340 -0.001 0.000 0.251 87 L C 1.778 178.549 176.870 -0.165 0.000 1.149 87 L CA -0.160 54.538 54.840 -0.237 0.000 0.955 87 L CB 0.163 42.070 42.059 -0.252 0.000 1.289 87 L HN 0.050 nan 8.230 nan 0.000 0.542 88 L N -0.400 120.747 121.223 -0.127 0.000 2.017 88 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 88 L C 2.443 179.297 176.870 -0.027 0.000 1.073 88 L CA 1.486 56.309 54.840 -0.029 0.000 0.745 88 L CB -0.330 41.764 42.059 0.059 0.000 0.894 88 L HN 0.215 nan 8.230 nan 0.000 0.432 89 S N -0.536 115.142 115.700 -0.036 0.000 2.461 89 S HA 0.029 4.498 4.470 -0.001 0.000 0.228 89 S C 2.085 176.445 174.600 -0.400 0.000 1.005 89 S CA 0.744 58.900 58.200 -0.075 0.000 0.942 89 S CB -0.011 63.242 63.200 0.087 0.000 0.776 89 S HN 0.448 nan 8.310 nan 0.000 0.514 90 A N 1.218 123.704 122.820 -0.558 0.000 1.929 90 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 90 A C 2.430 179.842 177.584 -0.287 0.000 1.176 90 A CA 1.428 52.908 52.037 -0.927 0.000 0.628 90 A CB -1.282 17.463 19.000 -0.425 0.000 0.816 90 A HN 0.787 nan 8.150 nan 0.000 0.444 91 C N -0.037 119.174 119.300 -0.149 0.000 2.437 91 C HA 0.019 4.479 4.460 -0.001 0.000 0.283 91 C C 2.645 177.596 174.990 -0.066 0.000 1.424 91 C CA 0.761 59.753 59.018 -0.042 0.000 1.782 91 C CB -1.764 25.963 27.740 -0.022 0.000 1.833 91 C HN 0.626 nan 8.230 nan 0.000 0.532 92 S N -0.555 115.056 115.700 -0.148 0.000 2.555 92 S HA -0.042 4.428 4.470 -0.001 0.000 0.230 92 S C 1.266 175.566 174.600 -0.499 0.000 0.978 92 S CA 0.838 58.858 58.200 -0.300 0.000 0.934 92 S CB -0.868 62.115 63.200 -0.362 0.000 0.766 92 S HN 0.889 nan 8.310 nan 0.000 0.533 93 H N -0.768 118.162 119.070 -0.232 0.000 2.893 93 H HA 0.384 4.939 4.556 -0.001 0.000 0.270 93 H C -0.987 173.897 175.328 -0.740 0.000 1.095 93 H CA -0.193 55.600 56.048 -0.425 0.000 1.186 93 H CB 0.433 29.916 29.762 -0.464 0.000 1.562 93 H HN 0.397 nan 8.280 nan 0.000 0.536 94 F N 1.064 121.011 119.950 -0.005 0.000 2.579 94 F HA 0.220 4.747 4.527 0.000 0.000 0.325 94 F C 0.972 176.761 175.800 -0.019 0.000 1.162 94 F CA -0.737 57.264 58.000 0.001 0.000 0.946 94 F CB 1.903 40.907 39.000 0.005 0.000 1.211 94 F HN -0.122 nan 8.300 nan 0.000 0.447 95 E N 0.248 120.513 120.200 0.108 0.000 2.106 95 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 95 E C 0.110 176.757 176.600 0.078 0.000 0.984 95 E CA 0.953 57.390 56.400 0.061 0.000 0.806 95 E CB 0.259 29.978 29.700 0.032 0.000 0.750 95 E HN 0.334 nan 8.360 nan 0.000 0.458 96 D N 0.379 120.847 120.400 0.114 0.000 2.481 96 D HA 0.275 4.915 4.640 -0.001 0.000 0.246 96 D C -1.138 175.201 176.300 0.066 0.000 1.109 96 D CA -0.414 53.632 54.000 0.075 0.000 0.845 96 D CB 0.885 41.722 40.800 0.061 0.000 1.160 96 D HN -0.054 nan 8.370 nan 0.000 0.534 97 I N 2.547 123.136 120.570 0.032 0.000 2.436 97 I HA 0.201 4.370 4.170 -0.001 0.000 0.289 97 I C -0.001 176.104 176.117 -0.021 0.000 1.010 97 I CA -0.576 60.718 61.300 -0.010 0.000 1.098 97 I CB 2.280 40.273 38.000 -0.013 0.000 1.266 97 I HN 0.150 nan 8.210 nan 0.000 0.434 98 T N 7.137 121.665 114.554 -0.043 0.000 2.771 98 T HA 0.539 4.888 4.350 -0.001 0.000 0.281 98 T C -0.001 174.664 174.700 -0.058 0.000 0.982 98 T CA -0.475 61.601 62.100 -0.039 0.000 0.978 98 T CB 1.010 69.856 68.868 -0.037 0.000 0.930 98 T HN 0.373 nan 8.240 nan 0.000 0.447 99 M N 2.652 122.222 119.600 -0.050 0.000 2.471 99 M HA 0.601 5.081 4.480 -0.001 0.000 0.309 99 M C 0.265 176.531 176.300 -0.056 0.000 1.186 99 M CA -0.704 54.555 55.300 -0.067 0.000 1.008 99 M CB 1.880 34.441 32.600 -0.065 0.000 1.551 99 M HN 0.756 nan 8.290 nan 0.000 0.477 100 T N -1.702 112.813 114.554 -0.065 0.000 2.932 100 T HA 0.674 5.024 4.350 -0.001 0.000 0.318 100 T C -1.655 173.010 174.700 -0.058 0.000 1.265 100 T CA -0.908 61.158 62.100 -0.055 0.000 1.036 100 T CB 2.391 71.225 68.868 -0.056 0.000 1.209 100 T HN 0.716 nan 8.240 nan 0.000 0.484 101 D N -0.244 120.127 120.400 -0.049 0.000 2.648 101 D HA 0.443 5.083 4.640 -0.001 0.000 0.244 101 D C 0.023 176.307 176.300 -0.027 0.000 1.244 101 D CA -0.717 53.254 54.000 -0.047 0.000 0.772 101 D CB 1.551 42.316 40.800 -0.058 0.000 1.379 101 D HN 0.400 nan 8.370 nan 0.000 0.428 102 F N 1.660 121.502 119.950 -0.180 0.000 2.102 102 F HA 0.231 4.758 4.527 -0.001 0.000 0.298 102 F C 0.292 176.022 175.800 -0.117 0.000 1.105 102 F CA 1.078 58.978 58.000 -0.166 0.000 1.239 102 F CB 0.146 38.991 39.000 -0.259 0.000 0.991 102 F HN 0.270 nan 8.300 nan 0.000 0.474 103 L N 1.158 122.369 121.223 -0.021 0.000 2.305 103 L HA 0.120 4.460 4.340 -0.001 0.000 0.281 103 L C 1.486 178.337 176.870 -0.032 0.000 1.085 103 L CA -0.083 54.742 54.840 -0.024 0.000 0.813 103 L CB 1.309 43.413 42.059 0.075 0.000 1.157 103 L HN 0.154 nan 8.230 nan 0.000 0.436 104 E N 2.322 122.498 120.200 -0.040 0.000 2.150 104 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 104 E C 1.675 178.299 176.600 0.040 0.000 0.985 104 E CA 1.418 57.810 56.400 -0.015 0.000 0.814 104 E CB 0.277 29.965 29.700 -0.021 0.000 0.752 104 E HN 0.662 nan 8.360 nan 0.000 0.466 105 V N -1.078 118.883 119.914 0.078 0.000 2.515 105 V HA -0.191 3.929 4.120 -0.001 0.000 0.250 105 V C 1.674 177.853 176.094 0.142 0.000 1.058 105 V CA 2.068 64.439 62.300 0.118 0.000 1.064 105 V CB -0.916 31.000 31.823 0.155 0.000 0.675 105 V HN 0.190 nan 8.190 nan 0.000 0.461 106 N N 0.567 119.353 118.700 0.143 0.000 2.142 106 N HA -0.073 4.667 4.740 -0.001 0.000 0.186 106 N C 2.077 177.644 175.510 0.094 0.000 1.023 106 N CA 1.401 54.534 53.050 0.138 0.000 0.852 106 N CB -0.235 38.307 38.487 0.091 0.000 0.998 106 N HN 0.454 nan 8.380 nan 0.000 0.424 107 R N 0.913 121.447 120.500 0.057 0.000 2.120 107 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 107 R C 1.994 178.337 176.300 0.071 0.000 1.123 107 R CA 1.101 57.228 56.100 0.045 0.000 0.975 107 R CB -0.181 30.128 30.300 0.014 0.000 0.866 107 R HN 0.456 nan 8.270 nan 0.000 0.446 108 Q N 0.054 119.903 119.800 0.081 0.000 2.119 108 Q HA -0.172 4.167 4.340 -0.001 0.000 0.201 108 Q C 1.859 177.936 176.000 0.128 0.000 0.972 108 Q CA 1.032 56.891 55.803 0.093 0.000 0.847 108 Q CB 0.040 28.829 28.738 0.086 0.000 0.903 108 Q HN 0.171 nan 8.270 nan 0.000 0.433 109 E N 1.175 121.463 120.200 0.146 0.000 2.051 109 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 109 E C 1.808 178.542 176.600 0.224 0.000 0.991 109 E CA 1.041 57.554 56.400 0.189 0.000 0.799 109 E CB -0.212 29.605 29.700 0.196 0.000 0.748 109 E HN 0.276 nan 8.360 nan 0.000 0.449 110 L N -0.643 120.687 121.223 0.178 0.000 2.083 110 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 110 L C 2.430 179.438 176.870 0.229 0.000 1.083 110 L CA 1.135 56.090 54.840 0.190 0.000 0.752 110 L CB -0.834 41.283 42.059 0.098 0.000 0.899 110 L HN 0.293 nan 8.230 nan 0.000 0.433 111 G N 0.214 109.113 108.800 0.166 0.000 2.469 111 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.219 111 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.219 111 G C 1.707 176.707 174.900 0.166 0.000 1.150 111 G CA 0.483 45.668 45.100 0.141 0.000 0.763 111 G HN 0.274 nan 8.290 nan 0.000 0.561 112 R N -0.958 119.660 120.500 0.197 0.000 2.081 112 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 112 R C 2.282 178.730 176.300 0.247 0.000 1.131 112 R CA 1.273 57.491 56.100 0.196 0.000 0.960 112 R CB -0.638 29.787 30.300 0.208 0.000 0.856 112 R HN 0.568 nan 8.270 nan 0.000 0.436 113 W N 1.881 123.269 121.300 0.146 0.000 2.409 113 W HA -0.030 4.629 4.660 -0.001 0.000 0.299 113 W C 1.912 178.503 176.519 0.121 0.000 1.203 113 W CA 0.989 58.436 57.345 0.171 0.000 1.298 113 W CB -0.295 29.306 29.460 0.235 0.000 1.127 113 W HN -0.085 nan 8.180 nan 0.000 0.528 114 L N 0.201 121.582 121.223 0.265 0.000 2.079 114 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 114 L C 2.198 179.036 176.870 -0.053 0.000 1.081 114 L CA 1.492 56.378 54.840 0.076 0.000 0.752 114 L CB -0.871 41.272 42.059 0.139 0.000 0.896 114 L HN 0.051 nan 8.230 nan 0.000 0.433 115 Q N -0.269 119.528 119.800 -0.006 0.000 2.444 115 Q HA -0.089 4.251 4.340 -0.001 0.000 0.206 115 Q C 0.166 176.127 176.000 -0.065 0.000 0.948 115 Q CA 0.013 55.803 55.803 -0.023 0.000 0.946 115 Q CB 0.191 28.940 28.738 0.018 0.000 1.027 115 Q HN 0.281 nan 8.270 nan 0.000 0.513 116 E N 1.223 121.337 120.200 -0.143 0.000 2.440 116 E HA -0.229 4.120 4.350 -0.001 0.000 0.246 116 E C -1.119 175.447 176.600 -0.057 0.000 1.165 116 E CA 0.025 56.318 56.400 -0.178 0.000 0.726 116 E CB -0.582 29.012 29.700 -0.176 0.000 1.271 116 E HN 0.449 nan 8.360 nan 0.000 0.397 117 E N -0.568 119.632 120.200 0.000 0.000 2.390 117 E HA 0.031 4.381 4.350 -0.001 0.000 0.261 117 E C -1.538 175.095 176.600 0.054 0.000 1.076 117 E CA -1.106 55.315 56.400 0.036 0.000 0.905 117 E CB 0.535 30.272 29.700 0.063 0.000 0.984 117 E HN 0.117 nan 8.360 nan 0.000 0.427 118 P HA -0.072 nan 4.420 nan 0.000 0.218 118 P C 1.288 178.625 177.300 0.061 0.000 1.152 118 P CA 0.848 63.977 63.100 0.048 0.000 0.826 118 P CB 0.113 31.833 31.700 0.033 0.000 0.790 119 G N 0.142 108.983 108.800 0.069 0.000 2.479 119 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.220 119 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.220 119 G C 0.781 175.755 174.900 0.123 0.000 1.115 119 G CA 0.569 45.718 45.100 0.082 0.000 0.757 119 G HN 0.503 nan 8.290 nan 0.000 0.560 120 A N -0.398 122.518 122.820 0.160 0.000 2.386 120 A HA 0.492 4.811 4.320 -0.001 0.000 0.246 120 A C -0.176 177.565 177.584 0.262 0.000 1.089 120 A CA -0.650 51.547 52.037 0.266 0.000 0.790 120 A CB 0.174 19.387 19.000 0.356 0.000 1.042 120 A HN 0.259 nan 8.150 nan 0.000 0.497 121 F N 1.064 121.117 119.950 0.172 0.000 2.518 121 F HA 0.229 4.755 4.527 -0.001 0.000 0.359 121 F C 0.706 176.490 175.800 -0.026 0.000 1.118 121 F CA 0.142 58.127 58.000 -0.025 0.000 1.287 121 F CB 0.436 39.331 39.000 -0.174 0.000 1.132 121 F HN 0.637 nan 8.300 nan 0.000 0.587 122 N N 5.332 123.554 118.700 -0.795 0.000 2.437 122 N HA 0.096 4.836 4.740 -0.001 0.000 0.243 122 N C -0.655 174.568 175.510 -0.478 0.000 1.041 122 N CA -0.351 52.440 53.050 -0.432 0.000 0.940 122 N CB 0.137 38.386 38.487 -0.397 0.000 1.133 122 N HN 0.643 nan 8.380 nan 0.000 0.506 123 W N 1.858 123.249 121.300 0.151 0.000 3.316 123 W HA 0.123 4.783 4.660 -0.000 0.000 0.327 123 W C 2.033 178.642 176.519 0.150 0.000 1.232 123 W CA -0.237 57.222 57.345 0.189 0.000 1.805 123 W CB 0.042 29.547 29.460 0.075 0.000 1.090 123 W HN 0.643 nan 8.180 nan 0.000 0.654 124 S N 0.217 115.970 115.700 0.088 0.000 2.400 124 S HA -0.258 4.211 4.470 -0.001 0.000 0.232 124 S C 1.819 176.237 174.600 -0.303 0.000 1.025 124 S CA 1.160 59.153 58.200 -0.346 0.000 0.993 124 S CB -0.348 62.261 63.200 -0.985 0.000 0.808 124 S HN 0.125 nan 8.310 nan 0.000 0.478 125 M N 0.077 119.604 119.600 -0.122 0.000 2.175 125 M HA 0.007 4.486 4.480 -0.001 0.000 0.264 125 M C 1.983 178.273 176.300 -0.017 0.000 1.063 125 M CA 1.346 56.583 55.300 -0.106 0.000 1.119 125 M CB -1.467 31.056 32.600 -0.129 0.000 1.377 125 M HN 0.356 nan 8.290 nan 0.000 0.415 126 Y N 0.869 121.246 120.300 0.129 0.000 2.163 126 Y HA -0.111 4.438 4.550 -0.001 0.000 0.288 126 Y C 2.861 178.884 175.900 0.205 0.000 1.136 126 Y CA 1.629 59.860 58.100 0.218 0.000 1.147 126 Y CB -0.878 37.807 38.460 0.374 0.000 0.987 126 Y HN 0.237 nan 8.280 nan 0.000 0.509 127 S N -0.177 115.733 115.700 0.351 0.000 2.359 127 S HA -0.315 4.155 4.470 -0.001 0.000 0.224 127 S C 1.990 176.749 174.600 0.265 0.000 1.035 127 S CA 1.701 60.090 58.200 0.314 0.000 1.018 127 S CB -0.477 62.965 63.200 0.404 0.000 0.876 127 S HN 0.466 nan 8.310 nan 0.000 0.448 128 Q N 1.177 121.069 119.800 0.154 0.000 2.050 128 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 128 Q C 1.876 177.957 176.000 0.135 0.000 0.980 128 Q CA 2.026 57.919 55.803 0.151 0.000 0.840 128 Q CB -0.613 28.130 28.738 0.009 0.000 0.898 128 Q HN 0.723 nan 8.270 nan 0.000 0.424 129 H N -0.601 118.488 119.070 0.033 0.000 2.387 129 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 129 H C 1.704 177.062 175.328 0.050 0.000 1.090 129 H CA 1.792 57.848 56.048 0.013 0.000 1.332 129 H CB -0.188 29.541 29.762 -0.056 0.000 1.386 129 H HN 0.415 nan 8.280 nan 0.000 0.516 130 A N -0.312 122.621 122.820 0.187 0.000 1.877 130 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 130 A C 2.691 180.319 177.584 0.074 0.000 1.186 130 A CA 1.536 53.654 52.037 0.135 0.000 0.620 130 A CB -1.246 17.854 19.000 0.166 0.000 0.822 130 A HN 0.641 nan 8.150 nan 0.000 0.443 131 C N -1.325 118.033 119.300 0.098 0.000 2.413 131 C HA -0.092 4.367 4.460 -0.001 0.000 0.276 131 C C 2.558 177.562 174.990 0.023 0.000 1.248 131 C CA 1.188 60.252 59.018 0.077 0.000 1.742 131 C CB -1.481 26.337 27.740 0.129 0.000 2.017 131 C HN 0.691 nan 8.230 nan 0.000 0.481 132 L N 1.955 123.167 121.223 -0.019 0.000 2.017 132 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 132 L C 2.197 179.002 176.870 -0.108 0.000 1.073 132 L CA 2.071 56.859 54.840 -0.087 0.000 0.745 132 L CB -0.647 41.298 42.059 -0.191 0.000 0.894 132 L HN 0.541 nan 8.230 nan 0.000 0.432 133 I N -4.251 116.242 120.570 -0.128 0.000 3.226 133 I HA -0.022 4.148 4.170 -0.001 0.000 0.277 133 I C 1.805 177.906 176.117 -0.027 0.000 1.243 133 I CA 0.733 61.982 61.300 -0.084 0.000 1.459 133 I CB -0.528 37.428 38.000 -0.074 0.000 1.093 133 I HN 0.244 nan 8.210 nan 0.000 0.453 134 E N 1.931 122.128 120.200 -0.005 0.000 2.274 134 E HA 0.021 4.371 4.350 -0.001 0.000 0.194 134 E C 1.470 178.075 176.600 0.008 0.000 0.996 134 E CA 0.719 57.128 56.400 0.015 0.000 0.840 134 E CB -0.111 29.608 29.700 0.032 0.000 0.772 134 E HN 0.760 nan 8.360 nan 0.000 0.491 135 G N 1.581 110.380 108.800 -0.002 0.000 2.221 135 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.265 135 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.265 135 G C 0.620 175.521 174.900 0.001 0.000 1.041 135 G CA 0.515 45.613 45.100 -0.003 0.000 0.807 135 G HN 0.055 nan 8.290 nan 0.000 0.502 136 K N -0.294 120.108 120.400 0.003 0.000 2.387 136 K HA 0.388 4.708 4.320 -0.001 0.000 0.203 136 K C 1.763 178.362 176.600 -0.001 0.000 1.030 136 K CA 0.370 56.657 56.287 -0.001 0.000 1.099 136 K CB 0.402 32.899 32.500 -0.005 0.000 0.863 136 K HN 1.380 nan 8.250 nan 0.000 0.529 137 G N 2.153 110.955 108.800 0.004 0.000 2.168 137 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.257 137 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.257 137 G C 0.031 174.936 174.900 0.008 0.000 0.997 137 G CA 0.703 45.807 45.100 0.006 0.000 0.708 137 G HN 0.445 nan 8.290 nan 0.000 0.520 138 E N 0.255 120.463 120.200 0.013 0.000 2.413 138 E HA 0.345 4.695 4.350 -0.001 0.000 0.263 138 E C 1.424 178.044 176.600 0.033 0.000 1.015 138 E CA -0.136 56.273 56.400 0.014 0.000 0.916 138 E CB 0.184 29.896 29.700 0.020 0.000 0.947 138 E HN 0.684 nan 8.360 nan 0.000 0.440 139 C N 5.011 124.312 119.300 0.000 0.000 2.443 139 C HA 0.370 4.829 4.460 -0.001 0.000 0.369 139 C C 1.764 176.768 174.990 0.023 0.000 1.241 139 C CA -0.760 58.249 59.018 -0.015 0.000 2.413 139 C CB -0.221 27.438 27.740 -0.134 0.000 2.451 139 C HN 1.069 nan 8.230 nan 0.000 0.595 140 W N 0.931 122.262 121.300 0.052 0.000 2.402 140 W HA -0.020 4.640 4.660 -0.000 0.000 0.286 140 W C 1.415 177.986 176.519 0.086 0.000 1.221 140 W CA 1.071 58.465 57.345 0.083 0.000 1.257 140 W CB -1.088 28.437 29.460 0.108 0.000 1.120 140 W HN 0.751 nan 8.180 nan 0.000 0.551 141 Q N 1.308 120.771 119.800 -0.562 0.000 2.170 141 Q HA -0.163 4.177 4.340 -0.001 0.000 0.203 141 Q C 1.675 177.587 176.000 -0.148 0.000 0.976 141 Q CA 2.328 57.841 55.803 -0.484 0.000 0.858 141 Q CB -0.464 27.849 28.738 -0.708 0.000 0.907 141 Q HN 0.156 nan 8.270 nan 0.000 0.433 142 D N -0.181 120.150 120.400 -0.114 0.000 2.149 142 D HA -0.105 4.535 4.640 -0.001 0.000 0.201 142 D C 1.538 177.850 176.300 0.019 0.000 0.972 142 D CA 0.894 54.863 54.000 -0.051 0.000 0.835 142 D CB -0.029 40.739 40.800 -0.053 0.000 0.966 142 D HN 0.166 nan 8.370 nan 0.000 0.476 143 K N 0.858 121.307 120.400 0.082 0.000 2.025 143 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 143 K C 1.779 178.483 176.600 0.173 0.000 1.049 143 K CA 1.015 57.375 56.287 0.122 0.000 0.933 143 K CB 0.159 32.759 32.500 0.167 0.000 0.714 143 K HN 0.049 nan 8.250 nan 0.000 0.438 144 E N 0.135 120.487 120.200 0.254 0.000 2.110 144 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 144 E C 2.158 178.836 176.600 0.129 0.000 0.988 144 E CA 0.904 57.494 56.400 0.317 0.000 0.804 144 E CB -0.037 29.906 29.700 0.404 0.000 0.745 144 E HN 0.276 nan 8.360 nan 0.000 0.458 145 R N 1.146 121.674 120.500 0.046 0.000 2.115 145 R HA -0.151 4.189 4.340 -0.001 0.000 0.226 145 R C 2.312 178.616 176.300 0.007 0.000 1.100 145 R CA 1.302 57.391 56.100 -0.017 0.000 0.980 145 R CB 0.006 30.279 30.300 -0.044 0.000 0.875 145 R HN 0.138 nan 8.270 nan 0.000 0.445 146 Q N 0.353 120.171 119.800 0.029 0.000 2.020 146 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 146 Q C 2.115 178.146 176.000 0.052 0.000 0.982 146 Q CA 1.561 57.378 55.803 0.024 0.000 0.838 146 Q CB -0.117 28.627 28.738 0.011 0.000 0.899 146 Q HN 0.314 nan 8.270 nan 0.000 0.423 147 L N 1.127 122.412 121.223 0.104 0.000 2.013 147 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 147 L C 2.249 179.216 176.870 0.161 0.000 1.073 147 L CA 1.907 56.833 54.840 0.143 0.000 0.753 147 L CB -0.441 41.762 42.059 0.241 0.000 0.890 147 L HN 0.152 nan 8.230 nan 0.000 0.432 148 R N -0.737 119.857 120.500 0.157 0.000 2.127 148 R HA -0.129 4.211 4.340 -0.001 0.000 0.238 148 R C 2.170 178.497 176.300 0.044 0.000 1.134 148 R CA 1.252 57.402 56.100 0.082 0.000 0.975 148 R CB -0.614 29.635 30.300 -0.085 0.000 0.865 148 R HN 0.550 nan 8.270 nan 0.000 0.447 149 A N 0.757 123.593 122.820 0.028 0.000 1.968 149 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 149 A C 1.905 179.503 177.584 0.024 0.000 1.169 149 A CA 0.897 52.942 52.037 0.014 0.000 0.638 149 A CB -0.076 18.925 19.000 0.001 0.000 0.812 149 A HN 0.176 nan 8.150 nan 0.000 0.446 150 R N -0.953 119.568 120.500 0.036 0.000 2.280 150 R HA 0.166 4.505 4.340 -0.001 0.000 0.195 150 R C -0.375 175.947 176.300 0.037 0.000 0.935 150 R CA -0.045 56.077 56.100 0.035 0.000 1.033 150 R CB 0.303 30.625 30.300 0.036 0.000 0.964 150 R HN 0.248 nan 8.270 nan 0.000 0.489 151 V N 2.970 122.911 119.914 0.046 0.000 2.381 151 V HA 0.015 4.134 4.120 -0.001 0.000 0.257 151 V C 0.734 176.847 176.094 0.031 0.000 1.057 151 V CA 0.429 62.752 62.300 0.039 0.000 1.013 151 V CB 1.012 32.874 31.823 0.066 0.000 1.069 151 V HN 0.126 nan 8.190 nan 0.000 0.484 152 K N 5.061 125.474 120.400 0.020 0.000 2.400 152 K HA 0.174 4.494 4.320 -0.001 0.000 0.194 152 K C 0.636 177.243 176.600 0.013 0.000 1.033 152 K CA 0.330 56.627 56.287 0.017 0.000 1.021 152 K CB 0.169 32.679 32.500 0.016 0.000 0.808 152 K HN 0.816 nan 8.250 nan 0.000 0.505 153 R N -1.903 118.603 120.500 0.010 0.000 2.739 153 R HA 0.343 4.683 4.340 -0.001 0.000 0.266 153 R C -1.581 174.720 176.300 0.002 0.000 1.044 153 R CA -0.718 55.386 56.100 0.006 0.000 0.885 153 R CB 0.760 31.061 30.300 0.000 0.000 1.260 153 R HN -0.227 nan 8.270 nan 0.000 0.477 154 V N 3.295 123.211 119.914 0.003 0.000 2.376 154 V HA 0.446 4.566 4.120 -0.001 0.000 0.287 154 V C -0.283 175.804 176.094 -0.012 0.000 1.015 154 V CA -0.601 61.697 62.300 -0.003 0.000 0.834 154 V CB 1.302 33.133 31.823 0.012 0.000 1.001 154 V HN 0.519 nan 8.190 nan 0.000 0.428 155 L N 6.425 127.633 121.223 -0.024 0.000 2.330 155 L HA 0.636 4.976 4.340 -0.001 0.000 0.271 155 L C -2.519 174.327 176.870 -0.041 0.000 1.013 155 L CA -2.124 52.699 54.840 -0.029 0.000 0.816 155 L CB 2.644 44.687 42.059 -0.028 0.000 1.287 155 L HN 0.364 nan 8.230 nan 0.000 0.435 156 P HA 0.334 nan 4.420 nan 0.000 0.275 156 P C -1.020 176.250 177.300 -0.050 0.000 1.228 156 P CA -0.057 62.999 63.100 -0.074 0.000 0.786 156 P CB 1.142 32.783 31.700 -0.098 0.000 0.927 157 I N 1.314 121.866 120.570 -0.030 0.000 2.827 157 I HA 0.426 4.595 4.170 -0.001 0.000 0.298 157 I C -1.785 174.385 176.117 0.088 0.000 1.235 157 I CA -0.685 60.618 61.300 0.004 0.000 1.021 157 I CB 2.591 40.580 38.000 -0.019 0.000 1.259 157 I HN 0.193 nan 8.210 nan 0.000 0.427 158 D N 5.294 125.737 120.400 0.072 0.000 2.479 158 D HA 0.212 4.851 4.640 -0.001 0.000 0.246 158 D C 0.489 176.784 176.300 -0.008 0.000 1.336 158 D CA -0.370 53.694 54.000 0.106 0.000 0.967 158 D CB 1.987 42.912 40.800 0.208 0.000 1.275 158 D HN 0.334 nan 8.370 nan 0.000 0.577 159 V N 2.274 122.105 119.914 -0.139 0.000 3.305 159 V HA -0.017 4.102 4.120 -0.001 0.000 0.269 159 V C 1.327 177.416 176.094 -0.008 0.000 1.157 159 V CA 0.995 63.217 62.300 -0.131 0.000 1.157 159 V CB -0.694 30.980 31.823 -0.248 0.000 0.772 159 V HN 0.513 nan 8.190 nan 0.000 0.498 160 H N -0.267 118.878 119.070 0.125 0.000 2.525 160 H HA 0.235 4.791 4.556 -0.000 0.000 0.275 160 H C 0.867 176.228 175.328 0.055 0.000 0.984 160 H CA 0.420 56.574 56.048 0.176 0.000 1.264 160 H CB 0.109 29.917 29.762 0.076 0.000 1.432 160 H HN 0.509 nan 8.280 nan 0.000 0.549 161 Q N 1.186 121.014 119.800 0.046 0.000 2.373 161 Q HA 0.058 4.398 4.340 -0.001 0.000 0.255 161 Q C -1.591 174.128 176.000 -0.468 0.000 0.980 161 Q CA -1.770 53.951 55.803 -0.137 0.000 0.882 161 Q CB 0.457 29.165 28.738 -0.051 0.000 1.249 161 Q HN 0.162 nan 8.270 nan 0.000 0.438 162 P HA -0.088 nan 4.420 nan 0.000 0.221 162 P C -0.275 176.888 177.300 -0.228 0.000 1.150 162 P CA 1.199 63.966 63.100 -0.555 0.000 0.800 162 P CB 0.466 32.002 31.700 -0.274 0.000 0.787 163 Q N -0.693 119.018 119.800 -0.148 0.000 2.508 163 Q HA 0.202 4.541 4.340 -0.001 0.000 0.247 163 Q C -1.957 174.009 176.000 -0.056 0.000 1.047 163 Q CA -1.949 53.810 55.803 -0.072 0.000 0.783 163 Q CB 1.205 29.913 28.738 -0.050 0.000 1.172 163 Q HN 0.078 nan 8.270 nan 0.000 0.515 164 P HA -0.188 nan 4.420 nan 0.000 0.217 164 P C 0.600 177.891 177.300 -0.015 0.000 1.148 164 P CA 1.275 64.364 63.100 -0.018 0.000 0.828 164 P CB 0.330 32.027 31.700 -0.005 0.000 0.783 165 L N -2.819 118.392 121.223 -0.020 0.000 2.592 165 L HA 0.286 4.625 4.340 -0.001 0.000 0.227 165 L C 1.141 177.999 176.870 -0.021 0.000 1.127 165 L CA 0.059 54.887 54.840 -0.021 0.000 0.884 165 L CB -0.849 41.198 42.059 -0.021 0.000 1.065 165 L HN 0.103 nan 8.230 nan 0.000 0.457 166 G N 0.342 109.128 108.800 -0.022 0.000 2.728 166 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.294 166 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.294 166 G C -0.457 174.430 174.900 -0.021 0.000 1.342 166 G CA -0.468 44.619 45.100 -0.022 0.000 0.866 166 G HN 0.353 nan 8.290 nan 0.000 0.534 167 A N -0.640 122.169 122.820 -0.019 0.000 2.306 167 A HA 0.869 5.189 4.320 -0.001 0.000 0.314 167 A C 1.631 179.207 177.584 -0.013 0.000 1.164 167 A CA 1.235 53.262 52.037 -0.016 0.000 0.822 167 A CB 0.766 19.757 19.000 -0.016 0.000 1.130 167 A HN 2.915 nan 8.150 nan 0.000 0.496 168 G N 1.514 110.307 108.800 -0.012 0.000 2.305 168 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.287 168 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.287 168 G C 0.495 175.389 174.900 -0.010 0.000 1.036 168 G CA 0.801 45.895 45.100 -0.009 0.000 0.887 168 G HN 2.086 nan 8.290 nan 0.000 0.505 169 S N -0.585 115.108 115.700 -0.011 0.000 2.603 169 S HA 0.611 5.080 4.470 -0.001 0.000 0.268 169 S C -0.070 174.524 174.600 -0.009 0.000 1.317 169 S CA -0.371 57.822 58.200 -0.012 0.000 1.012 169 S CB 1.642 64.833 63.200 -0.015 0.000 0.926 169 S HN 0.031 nan 8.310 nan 0.000 0.539 170 P HA 0.038 nan 4.420 nan 0.000 0.215 170 P C 0.457 177.754 177.300 -0.004 0.000 1.157 170 P CA 1.484 64.581 63.100 -0.006 0.000 0.874 170 P CB -0.569 31.127 31.700 -0.007 0.000 0.790 171 A N 0.917 123.732 122.820 -0.007 0.000 2.598 171 A HA 0.091 4.411 4.320 -0.001 0.000 0.239 171 A C -1.982 175.601 177.584 -0.001 0.000 1.032 171 A CA -0.476 51.557 52.037 -0.007 0.000 0.760 171 A CB -1.274 17.718 19.000 -0.013 0.000 0.946 171 A HN 0.128 nan 8.150 nan 0.000 0.512 172 P HA 0.298 nan 4.420 nan 0.000 0.265 172 P C -0.793 176.513 177.300 0.010 0.000 1.222 172 P CA 0.544 63.650 63.100 0.011 0.000 0.767 172 P CB 0.276 31.988 31.700 0.020 0.000 0.801 173 L N 5.460 126.689 121.223 0.009 0.000 2.341 173 L HA 0.601 4.941 4.340 -0.001 0.000 0.267 173 L C -1.687 175.190 176.870 0.011 0.000 1.009 173 L CA -2.046 52.798 54.840 0.008 0.000 0.819 173 L CB 1.863 43.923 42.059 0.001 0.000 1.323 173 L HN 0.274 nan 8.230 nan 0.000 0.425 174 P HA 0.373 nan 4.420 nan 0.000 0.277 174 P C -0.866 176.449 177.300 0.024 0.000 1.240 174 P CA -0.455 62.652 63.100 0.013 0.000 0.798 174 P CB 1.454 33.160 31.700 0.010 0.000 0.979 175 A N 1.547 124.379 122.820 0.020 0.000 2.366 175 A HA 0.119 4.439 4.320 -0.001 0.000 0.249 175 A C 1.060 178.679 177.584 0.057 0.000 1.084 175 A CA -0.276 51.776 52.037 0.026 0.000 0.794 175 A CB -0.054 18.940 19.000 -0.009 0.000 1.034 175 A HN 0.606 nan 8.150 nan 0.000 0.491 176 D N 0.005 120.466 120.400 0.101 0.000 2.234 176 D HA 0.264 4.904 4.640 -0.001 0.000 0.205 176 D C 0.625 177.038 176.300 0.188 0.000 0.962 176 D CA 1.777 55.887 54.000 0.184 0.000 0.855 176 D CB 0.219 41.214 40.800 0.325 0.000 0.951 176 D HN 0.701 nan 8.370 nan 0.000 0.500 177 A N -0.053 122.790 122.820 0.038 0.000 2.606 177 A HA 0.661 4.980 4.320 -0.001 0.000 0.293 177 A C -1.581 175.939 177.584 -0.107 0.000 1.082 177 A CA -0.603 51.429 52.037 -0.008 0.000 0.685 177 A CB 1.232 20.188 19.000 -0.073 0.000 1.284 177 A HN 0.034 nan 8.150 nan 0.000 0.408 178 L N 0.777 121.970 121.223 -0.050 0.000 2.370 178 L HA 0.753 5.092 4.340 -0.001 0.000 0.266 178 L C -0.967 175.851 176.870 -0.087 0.000 1.002 178 L CA -1.078 53.717 54.840 -0.074 0.000 0.818 178 L CB 2.103 44.146 42.059 -0.027 0.000 1.325 178 L HN 0.489 nan 8.230 nan 0.000 0.418 179 V N 1.069 120.918 119.914 -0.108 0.000 2.680 179 V HA 0.659 4.779 4.120 -0.001 0.000 0.309 179 V C -0.555 175.470 176.094 -0.116 0.000 1.052 179 V CA -0.384 61.854 62.300 -0.104 0.000 0.908 179 V CB 2.165 33.927 31.823 -0.102 0.000 1.001 179 V HN 0.771 nan 8.190 nan 0.000 0.431 180 S N 2.466 118.094 115.700 -0.121 0.000 2.592 180 S HA 0.806 5.276 4.470 -0.001 0.000 0.275 180 S C -1.030 173.488 174.600 -0.137 0.000 1.169 180 S CA 0.063 58.191 58.200 -0.120 0.000 0.958 180 S CB 1.436 64.570 63.200 -0.112 0.000 1.095 180 S HN 1.285 nan 8.310 nan 0.000 0.471 181 A N 2.929 125.683 122.820 -0.110 0.000 2.343 181 A HA 0.789 5.108 4.320 -0.001 0.000 0.308 181 A C -0.151 177.444 177.584 0.018 0.000 1.092 181 A CA -0.582 51.363 52.037 -0.155 0.000 0.751 181 A CB -0.149 18.840 19.000 -0.018 0.000 1.203 181 A HN 1.425 nan 8.150 nan 0.000 0.452 182 F N 0.349 120.307 119.950 0.013 0.000 3.100 182 F HA -0.322 4.205 4.527 -0.001 0.000 0.283 182 F C 1.582 177.401 175.800 0.032 0.000 0.900 182 F CA 0.816 58.834 58.000 0.031 0.000 1.010 182 F CB -1.755 37.287 39.000 0.070 0.000 1.029 182 F HN 0.693 nan 8.300 nan 0.000 0.637 183 C N 0.053 119.417 119.300 0.107 0.000 3.096 183 C HA 0.103 4.563 4.460 -0.001 0.000 0.284 183 C C 2.645 177.667 174.990 0.054 0.000 1.379 183 C CA 0.953 59.993 59.018 0.037 0.000 1.686 183 C CB -1.075 26.634 27.740 -0.052 0.000 2.129 183 C HN 0.513 nan 8.230 nan 0.000 0.586 184 L N 2.177 123.410 121.223 0.017 0.000 1.978 184 L HA -0.196 4.144 4.340 -0.001 0.000 0.218 184 L C 2.816 179.851 176.870 0.276 0.000 1.075 184 L CA 2.579 57.411 54.840 -0.014 0.000 0.767 184 L CB -1.276 40.578 42.059 -0.343 0.000 0.890 184 L HN 0.603 nan 8.230 nan 0.000 0.434 185 E N 1.062 121.568 120.200 0.511 0.000 2.333 185 E HA -0.191 4.159 4.350 -0.001 0.000 0.198 185 E C 1.722 178.523 176.600 0.334 0.000 1.007 185 E CA 1.421 58.115 56.400 0.490 0.000 0.845 185 E CB -0.095 29.835 29.700 0.385 0.000 0.766 185 E HN 0.494 nan 8.360 nan 0.000 0.507 186 A N 1.120 124.123 122.820 0.305 0.000 2.275 186 A HA 0.218 4.538 4.320 -0.001 0.000 0.212 186 A C 1.837 179.650 177.584 0.381 0.000 1.201 186 A CA 0.546 52.796 52.037 0.355 0.000 0.843 186 A CB 0.165 19.371 19.000 0.343 0.000 0.873 186 A HN 0.276 nan 8.150 nan 0.000 0.492 187 V N -4.864 115.205 119.914 0.258 0.000 3.382 187 V HA 0.370 4.489 4.120 -0.001 0.000 0.296 187 V C 0.123 176.400 176.094 0.305 0.000 1.529 187 V CA 0.120 62.555 62.300 0.226 0.000 1.048 187 V CB 0.063 31.855 31.823 -0.051 0.000 0.878 187 V HN 0.099 nan 8.190 nan 0.000 0.442 188 S N 2.826 118.702 115.700 0.294 0.000 2.438 188 S HA 0.563 5.033 4.470 -0.001 0.000 0.316 188 S C -1.880 172.853 174.600 0.221 0.000 1.084 188 S CA -0.646 57.740 58.200 0.309 0.000 1.107 188 S CB 1.860 65.269 63.200 0.350 0.000 0.981 188 S HN 0.288 nan 8.310 nan 0.000 0.466 189 P HA -0.023 nan 4.420 nan 0.000 0.220 189 P C -0.230 177.128 177.300 0.095 0.000 1.148 189 P CA 1.130 64.291 63.100 0.103 0.000 0.803 189 P CB 0.030 31.762 31.700 0.053 0.000 0.782 190 D N -4.039 116.424 120.400 0.104 0.000 2.615 190 D HA 0.110 4.750 4.640 -0.001 0.000 0.267 190 D C 0.498 176.862 176.300 0.106 0.000 1.236 190 D CA -0.852 53.196 54.000 0.081 0.000 0.839 190 D CB -0.054 40.778 40.800 0.054 0.000 1.380 190 D HN -0.296 nan 8.370 nan 0.000 0.433 191 L N 0.701 121.959 121.223 0.057 0.000 2.081 191 L HA -0.052 4.288 4.340 -0.001 0.000 0.212 191 L C 2.063 179.013 176.870 0.133 0.000 1.080 191 L CA 2.723 57.595 54.840 0.054 0.000 0.754 191 L CB -1.016 41.036 42.059 -0.011 0.000 0.893 191 L HN 0.685 nan 8.230 nan 0.000 0.433 192 A N -2.082 120.794 122.820 0.093 0.000 1.897 192 A HA -0.176 4.144 4.320 -0.001 0.000 0.215 192 A C 2.503 180.143 177.584 0.094 0.000 1.181 192 A CA 1.641 53.727 52.037 0.081 0.000 0.620 192 A CB -0.973 18.057 19.000 0.051 0.000 0.821 192 A HN 0.505 nan 8.150 nan 0.000 0.443 193 S N -1.365 114.403 115.700 0.113 0.000 2.368 193 S HA -0.175 4.294 4.470 -0.001 0.000 0.225 193 S C 1.775 176.476 174.600 0.168 0.000 1.030 193 S CA 1.599 59.878 58.200 0.132 0.000 0.999 193 S CB -0.558 62.719 63.200 0.129 0.000 0.844 193 S HN 0.566 nan 8.310 nan 0.000 0.459 194 F N 2.202 122.182 119.950 0.049 0.000 2.069 194 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 194 F C 2.517 178.306 175.800 -0.019 0.000 1.113 194 F CA 2.361 60.378 58.000 0.028 0.000 1.214 194 F CB -0.781 38.236 39.000 0.027 0.000 0.978 194 F HN 0.292 nan 8.300 nan 0.000 0.474 195 Q N 0.757 120.675 119.800 0.196 0.000 2.061 195 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 195 Q C 2.319 178.255 176.000 -0.106 0.000 0.984 195 Q CA 2.061 57.900 55.803 0.061 0.000 0.846 195 Q CB -0.336 28.457 28.738 0.092 0.000 0.902 195 Q HN 0.394 nan 8.270 nan 0.000 0.421 196 R N -0.348 120.079 120.500 -0.121 0.000 2.080 196 R HA -0.121 4.218 4.340 -0.001 0.000 0.236 196 R C 2.341 178.237 176.300 -0.673 0.000 1.137 196 R CA 1.269 57.178 56.100 -0.319 0.000 0.943 196 R CB -0.750 29.450 30.300 -0.166 0.000 0.846 196 R HN 0.392 nan 8.270 nan 0.000 0.431 197 A N 1.573 124.149 122.820 -0.406 0.000 1.892 197 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 197 A C 2.114 179.487 177.584 -0.351 0.000 1.188 197 A CA 1.389 53.210 52.037 -0.361 0.000 0.631 197 A CB -0.657 18.177 19.000 -0.277 0.000 0.822 197 A HN 0.243 nan 8.150 nan 0.000 0.447 198 L N 0.340 121.338 121.223 -0.376 0.000 2.013 198 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 198 L C 1.661 178.451 176.870 -0.134 0.000 1.073 198 L CA 2.618 57.299 54.840 -0.265 0.000 0.753 198 L CB -0.956 40.945 42.059 -0.264 0.000 0.890 198 L HN 0.402 nan 8.230 nan 0.000 0.432 199 D N -1.485 118.804 120.400 -0.185 0.000 2.144 199 D HA -0.183 4.457 4.640 -0.001 0.000 0.199 199 D C 1.984 178.275 176.300 -0.016 0.000 0.984 199 D CA 1.693 55.633 54.000 -0.100 0.000 0.834 199 D CB -0.228 40.504 40.800 -0.113 0.000 0.955 199 D HN 0.610 nan 8.370 nan 0.000 0.465 200 H N 0.766 119.820 119.070 -0.026 0.000 2.293 200 H HA -0.037 4.519 4.556 -0.001 0.000 0.300 200 H C 2.468 177.777 175.328 -0.032 0.000 1.082 200 H CA 1.105 57.137 56.048 -0.027 0.000 1.308 200 H CB -0.177 29.567 29.762 -0.030 0.000 1.375 200 H HN 0.197 nan 8.280 nan 0.000 0.495 201 I N -0.496 120.113 120.570 0.066 0.000 2.454 201 I HA -0.168 4.001 4.170 -0.001 0.000 0.254 201 I C 1.675 177.815 176.117 0.037 0.000 1.156 201 I CA 1.505 62.818 61.300 0.022 0.000 1.433 201 I CB -0.473 37.510 38.000 -0.028 0.000 1.082 201 I HN 0.068 nan 8.210 nan 0.000 0.432 202 T N 1.281 115.866 114.554 0.053 0.000 2.881 202 T HA -0.130 4.219 4.350 -0.001 0.000 0.270 202 T C 1.925 176.626 174.700 0.002 0.000 1.068 202 T CA 2.032 64.166 62.100 0.056 0.000 1.131 202 T CB -0.633 68.257 68.868 0.038 0.000 0.871 202 T HN 0.727 nan 8.240 nan 0.000 0.479 203 T N 0.853 115.415 114.554 0.014 0.000 3.007 203 T HA 0.062 4.412 4.350 -0.001 0.000 0.270 203 T C 1.771 176.472 174.700 0.001 0.000 1.107 203 T CA 0.652 62.754 62.100 0.003 0.000 1.118 203 T CB -0.593 68.285 68.868 0.018 0.000 0.889 203 T HN 0.361 nan 8.240 nan 0.000 0.506 204 L N -0.569 120.659 121.223 0.008 0.000 2.446 204 L HA 0.380 4.720 4.340 -0.001 0.000 0.219 204 L C 0.777 177.651 176.870 0.006 0.000 1.116 204 L CA -0.221 54.622 54.840 0.004 0.000 0.844 204 L CB -0.271 41.787 42.059 -0.000 0.000 0.970 204 L HN 0.244 nan 8.230 nan 0.000 0.457 205 L N 1.523 122.753 121.223 0.012 0.000 2.292 205 L HA 0.284 4.623 4.340 -0.001 0.000 0.284 205 L C 0.676 177.546 176.870 0.001 0.000 1.065 205 L CA -0.319 54.534 54.840 0.021 0.000 0.806 205 L CB 0.889 42.978 42.059 0.051 0.000 1.175 205 L HN 0.186 nan 8.230 nan 0.000 0.431 206 R N 4.753 125.263 120.500 0.016 0.000 2.679 206 R HA 0.433 4.773 4.340 -0.001 0.000 0.269 206 R C -2.428 173.860 176.300 -0.019 0.000 1.076 206 R CA -1.332 54.771 56.100 0.005 0.000 1.160 206 R CB -0.431 29.886 30.300 0.029 0.000 1.054 206 R HN 0.421 nan 8.270 nan 0.000 0.507 207 P HA 0.104 nan 4.420 nan 0.000 0.271 207 P C 0.233 177.507 177.300 -0.044 0.000 1.216 207 P CA 0.818 63.882 63.100 -0.060 0.000 0.771 207 P CB 1.175 32.844 31.700 -0.053 0.000 0.864 208 G N 1.747 110.502 108.800 -0.076 0.000 2.199 208 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.254 208 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.254 208 G C 0.635 175.473 174.900 -0.103 0.000 0.982 208 G CA -0.121 44.934 45.100 -0.075 0.000 0.632 208 G HN 0.881 nan 8.290 nan 0.000 0.529 209 G N -0.715 108.054 108.800 -0.052 0.000 2.616 209 G HA2 0.536 4.495 3.960 -0.001 0.000 0.268 209 G HA3 0.536 4.495 3.960 -0.001 0.000 0.268 209 G C -0.379 174.479 174.900 -0.071 0.000 1.213 209 G CA -0.295 44.824 45.100 0.032 0.000 0.926 209 G HN 0.475 nan 8.290 nan 0.000 0.523 210 H N -0.773 118.414 119.070 0.194 0.000 2.524 210 H HA 0.415 4.971 4.556 -0.001 0.000 0.353 210 H C -0.965 174.454 175.328 0.152 0.000 1.136 210 H CA -0.532 55.659 56.048 0.238 0.000 1.193 210 H CB 2.405 32.346 29.762 0.297 0.000 1.558 210 H HN 0.323 nan 8.280 nan 0.000 0.515 211 L N 3.551 124.911 121.223 0.229 0.000 2.341 211 L HA 0.382 4.722 4.340 -0.001 0.000 0.278 211 L C -1.415 175.434 176.870 -0.035 0.000 1.005 211 L CA -0.491 54.369 54.840 0.034 0.000 0.818 211 L CB 1.055 43.036 42.059 -0.130 0.000 1.259 211 L HN 0.455 nan 8.230 nan 0.000 0.418 212 L N 6.183 127.340 121.223 -0.110 0.000 2.298 212 L HA 0.529 4.868 4.340 -0.001 0.000 0.284 212 L C -1.060 175.673 176.870 -0.229 0.000 1.013 212 L CA -0.679 54.023 54.840 -0.230 0.000 0.824 212 L CB 1.602 43.553 42.059 -0.179 0.000 1.221 212 L HN 0.528 nan 8.230 nan 0.000 0.418 213 L N 5.451 126.481 121.223 -0.322 0.000 2.381 213 L HA 0.647 4.987 4.340 -0.001 0.000 0.274 213 L C -0.763 175.977 176.870 -0.217 0.000 0.988 213 L CA -0.026 54.707 54.840 -0.179 0.000 0.824 213 L CB 1.724 43.753 42.059 -0.051 0.000 1.263 213 L HN 0.392 nan 8.230 nan 0.000 0.410 214 I N 4.000 124.365 120.570 -0.341 0.000 2.569 214 I HA 0.880 5.050 4.170 -0.001 0.000 0.296 214 I C 0.237 175.633 176.117 -1.202 0.000 1.028 214 I CA -0.589 60.311 61.300 -0.667 0.000 1.082 214 I CB 2.123 39.880 38.000 -0.406 0.000 1.264 214 I HN 0.727 nan 8.210 nan 0.000 0.429 215 G N 2.862 110.584 108.800 -1.797 0.000 2.559 215 G HA2 0.657 4.617 3.960 -0.001 0.000 0.291 215 G HA3 0.657 4.617 3.960 -0.001 0.000 0.291 215 G C -1.768 172.847 174.900 -0.475 0.000 1.424 215 G CA -0.595 43.786 45.100 -1.198 0.000 0.786 215 G HN 0.756 nan 8.290 nan 0.000 0.485 216 A N -0.363 122.587 122.820 0.217 0.000 2.354 216 A HA 0.728 5.047 4.320 -0.001 0.000 0.269 216 A C -0.094 177.663 177.584 0.289 0.000 1.109 216 A CA -0.171 52.046 52.037 0.298 0.000 0.800 216 A CB 0.280 19.425 19.000 0.242 0.000 1.045 216 A HN 0.670 nan 8.150 nan 0.000 0.489 217 L N 1.750 123.108 121.223 0.225 0.000 2.309 217 L HA 0.389 4.728 4.340 -0.001 0.000 0.282 217 L C 0.089 176.999 176.870 0.066 0.000 1.036 217 L CA -0.513 54.428 54.840 0.169 0.000 0.806 217 L CB 1.135 43.288 42.059 0.157 0.000 1.220 217 L HN 0.807 nan 8.230 nan 0.000 0.429 218 E N 1.046 121.265 120.200 0.031 0.000 2.328 218 E HA -0.252 4.097 4.350 -0.001 0.000 0.233 218 E C -0.254 176.344 176.600 -0.004 0.000 1.219 218 E CA 0.826 57.228 56.400 0.004 0.000 0.717 218 E CB -1.105 28.590 29.700 -0.008 0.000 1.210 218 E HN 0.697 nan 8.360 nan 0.000 0.381 219 E N -0.101 120.106 120.200 0.011 0.000 2.179 219 E HA 0.417 4.766 4.350 -0.001 0.000 0.275 219 E C 0.746 177.361 176.600 0.026 0.000 0.945 219 E CA 0.310 56.696 56.400 -0.023 0.000 0.792 219 E CB 0.912 30.602 29.700 -0.016 0.000 1.125 219 E HN 0.075 nan 8.360 nan 0.000 0.397 220 S N 4.215 119.925 115.700 0.016 0.000 2.549 220 S HA 0.210 4.679 4.470 -0.001 0.000 0.225 220 S C -0.050 174.717 174.600 0.279 0.000 1.039 220 S CA -0.735 57.552 58.200 0.145 0.000 0.942 220 S CB 0.080 63.393 63.200 0.188 0.000 0.881 220 S HN 0.618 nan 8.310 nan 0.000 0.503 221 W N 0.370 121.745 121.300 0.125 0.000 3.146 221 W HA 0.676 5.335 4.660 -0.000 0.000 0.319 221 W C -1.991 174.664 176.519 0.227 0.000 1.258 221 W CA -1.635 55.787 57.345 0.128 0.000 1.189 221 W CB 0.272 29.757 29.460 0.042 0.000 1.412 221 W HN 0.170 nan 8.180 nan 0.000 0.567 222 Y N -0.003 120.500 120.300 0.339 0.000 2.638 222 Y HA 0.793 5.343 4.550 -0.000 0.000 0.335 222 Y C -1.857 174.260 175.900 0.362 0.000 1.155 222 Y CA -1.778 56.458 58.100 0.227 0.000 1.046 222 Y CB 1.395 39.889 38.460 0.057 0.000 1.303 222 Y HN 0.378 nan 8.280 nan 0.000 0.460 223 L N 2.485 123.880 121.223 0.286 0.000 2.325 223 L HA 0.851 5.190 4.340 -0.001 0.000 0.278 223 L C -0.225 176.696 176.870 0.086 0.000 1.023 223 L CA -1.147 53.756 54.840 0.105 0.000 0.811 223 L CB 2.083 44.250 42.059 0.179 0.000 1.249 223 L HN 0.950 nan 8.230 nan 0.000 0.431 224 A N 2.335 125.118 122.820 -0.061 0.000 3.308 224 A HA 0.670 4.990 4.320 -0.001 0.000 0.275 224 A C 0.442 177.928 177.584 -0.162 0.000 0.950 224 A CA 0.183 52.149 52.037 -0.118 0.000 0.987 224 A CB 0.163 18.951 19.000 -0.354 0.000 1.146 224 A HN 1.019 nan 8.150 nan 0.000 0.488 225 G N 0.468 109.221 108.800 -0.078 0.000 2.754 225 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.241 225 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.241 225 G C 0.769 175.637 174.900 -0.053 0.000 1.281 225 G CA 0.297 45.359 45.100 -0.062 0.000 0.971 225 G HN 0.288 nan 8.290 nan 0.000 0.569 226 E N 1.277 121.447 120.200 -0.051 0.000 2.072 226 E HA 0.216 4.566 4.350 -0.001 0.000 0.190 226 E C 1.949 178.510 176.600 -0.066 0.000 0.982 226 E CA 1.036 57.408 56.400 -0.047 0.000 0.803 226 E CB -0.669 29.012 29.700 -0.032 0.000 0.755 226 E HN 1.245 nan 8.360 nan 0.000 0.453 227 A N 2.463 125.237 122.820 -0.077 0.000 2.526 227 A HA 0.012 4.331 4.320 -0.001 0.000 0.267 227 A C 0.431 177.925 177.584 -0.150 0.000 1.095 227 A CA 0.231 52.202 52.037 -0.110 0.000 0.775 227 A CB -0.609 18.328 19.000 -0.106 0.000 1.036 227 A HN 0.067 nan 8.150 nan 0.000 0.510 228 R N 3.555 123.970 120.500 -0.142 0.000 2.233 228 R HA 0.495 4.835 4.340 -0.001 0.000 0.334 228 R C -1.177 175.026 176.300 -0.160 0.000 1.037 228 R CA -0.429 55.589 56.100 -0.138 0.000 0.920 228 R CB 0.003 30.212 30.300 -0.151 0.000 1.137 228 R HN 0.618 nan 8.270 nan 0.000 0.492 229 L N 2.341 123.397 121.223 -0.278 0.000 2.399 229 L HA 0.449 4.789 4.340 -0.001 0.000 0.265 229 L C 0.420 177.271 176.870 -0.032 0.000 1.089 229 L CA -0.430 54.239 54.840 -0.284 0.000 0.802 229 L CB 1.835 43.536 42.059 -0.597 0.000 1.180 229 L HN 0.486 nan 8.230 nan 0.000 0.454 230 T N 1.114 115.687 114.554 0.031 0.000 2.837 230 T HA 0.654 5.003 4.350 -0.001 0.000 0.285 230 T C -0.475 174.350 174.700 0.207 0.000 0.984 230 T CA -0.422 61.761 62.100 0.138 0.000 1.049 230 T CB 1.427 70.351 68.868 0.094 0.000 0.947 230 T HN 0.256 nan 8.240 nan 0.000 0.472 231 V N 2.807 122.860 119.914 0.232 0.000 2.789 231 V HA 0.436 4.555 4.120 -0.001 0.000 0.311 231 V C -0.115 176.080 176.094 0.168 0.000 1.073 231 V CA -1.009 61.433 62.300 0.238 0.000 0.921 231 V CB 2.181 34.163 31.823 0.264 0.000 1.009 231 V HN 0.690 nan 8.190 nan 0.000 0.426 232 V N 7.336 127.342 119.914 0.152 0.000 2.415 232 V HA 0.353 4.472 4.120 -0.001 0.000 0.267 232 V C -1.927 174.193 176.094 0.044 0.000 1.042 232 V CA -1.548 60.805 62.300 0.089 0.000 1.000 232 V CB 1.264 33.135 31.823 0.081 0.000 1.015 232 V HN 0.819 nan 8.190 nan 0.000 0.478 233 P HA 0.197 nan 4.420 nan 0.000 0.271 233 P C -0.617 176.649 177.300 -0.057 0.000 1.226 233 P CA 0.348 63.451 63.100 0.005 0.000 0.765 233 P CB 1.182 32.890 31.700 0.014 0.000 0.835 234 V N 0.772 120.633 119.914 -0.089 0.000 3.074 234 V HA 0.853 4.973 4.120 -0.001 0.000 0.314 234 V C -0.137 175.878 176.094 -0.131 0.000 1.117 234 V CA -0.996 61.193 62.300 -0.184 0.000 1.014 234 V CB 1.797 33.376 31.823 -0.407 0.000 1.057 234 V HN 0.658 nan 8.190 nan 0.000 0.438 235 S N 0.020 115.622 115.700 -0.164 0.000 2.689 235 S HA 0.503 4.972 4.470 -0.001 0.000 0.306 235 S C 0.756 175.251 174.600 -0.175 0.000 1.104 235 S CA 0.170 58.299 58.200 -0.118 0.000 0.973 235 S CB 1.739 64.885 63.200 -0.089 0.000 1.121 235 S HN 1.023 nan 8.310 nan 0.000 0.523 236 E N 0.503 120.632 120.200 -0.117 0.000 2.049 236 E HA -0.233 4.116 4.350 -0.001 0.000 0.198 236 E C 1.403 177.911 176.600 -0.154 0.000 1.007 236 E CA 1.794 58.111 56.400 -0.137 0.000 0.809 236 E CB -0.100 29.575 29.700 -0.042 0.000 0.749 236 E HN 0.688 nan 8.360 nan 0.000 0.450 237 E N 0.498 120.634 120.200 -0.106 0.000 2.106 237 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 237 E C 1.975 178.510 176.600 -0.108 0.000 0.984 237 E CA 0.967 57.314 56.400 -0.089 0.000 0.806 237 E CB -0.215 29.449 29.700 -0.059 0.000 0.750 237 E HN 0.448 nan 8.360 nan 0.000 0.458 238 E N 0.509 120.626 120.200 -0.138 0.000 2.058 238 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 238 E C 2.243 178.730 176.600 -0.187 0.000 0.997 238 E CA 1.257 57.562 56.400 -0.158 0.000 0.801 238 E CB -0.061 29.519 29.700 -0.200 0.000 0.746 238 E HN 0.021 nan 8.360 nan 0.000 0.450 239 V N 1.242 120.982 119.914 -0.291 0.000 2.287 239 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 239 V C 2.464 178.457 176.094 -0.169 0.000 1.053 239 V CA 2.028 64.141 62.300 -0.312 0.000 1.027 239 V CB -0.534 30.864 31.823 -0.708 0.000 0.646 239 V HN 0.232 nan 8.190 nan 0.000 0.447 240 R N -0.138 120.269 120.500 -0.155 0.000 2.083 240 R HA -0.249 4.091 4.340 -0.001 0.000 0.237 240 R C 2.392 178.663 176.300 -0.047 0.000 1.137 240 R CA 2.162 58.208 56.100 -0.091 0.000 0.951 240 R CB -0.256 30.000 30.300 -0.073 0.000 0.851 240 R HN 0.531 nan 8.270 nan 0.000 0.434 241 E N 0.374 120.548 120.200 -0.044 0.000 2.077 241 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 241 E C 1.649 178.258 176.600 0.014 0.000 0.989 241 E CA 1.710 58.100 56.400 -0.016 0.000 0.800 241 E CB -0.253 29.433 29.700 -0.022 0.000 0.746 241 E HN 0.426 nan 8.360 nan 0.000 0.452 242 A N 0.359 123.199 122.820 0.033 0.000 1.908 242 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 242 A C 2.342 179.976 177.584 0.083 0.000 1.181 242 A CA 1.569 53.661 52.037 0.091 0.000 0.627 242 A CB -0.779 18.357 19.000 0.227 0.000 0.818 242 A HN 0.343 nan 8.150 nan 0.000 0.445 243 L N -0.759 120.495 121.223 0.052 0.000 2.056 243 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 243 L C 2.548 179.523 176.870 0.174 0.000 1.078 243 L CA 1.065 55.952 54.840 0.079 0.000 0.749 243 L CB -0.541 41.476 42.059 -0.071 0.000 0.901 243 L HN 0.239 nan 8.230 nan 0.000 0.433 244 V N -0.290 119.671 119.914 0.078 0.000 2.287 244 V HA -0.319 3.801 4.120 -0.001 0.000 0.248 244 V C 2.660 178.782 176.094 0.047 0.000 1.053 244 V CA 1.820 64.153 62.300 0.055 0.000 1.027 244 V CB -0.562 31.272 31.823 0.017 0.000 0.646 244 V HN 0.363 nan 8.190 nan 0.000 0.447 245 R N 0.269 120.796 120.500 0.045 0.000 2.127 245 R HA -0.103 4.236 4.340 -0.001 0.000 0.238 245 R C 2.200 178.516 176.300 0.025 0.000 1.134 245 R CA 1.602 57.719 56.100 0.029 0.000 0.975 245 R CB -0.342 29.976 30.300 0.031 0.000 0.865 245 R HN 0.511 nan 8.270 nan 0.000 0.447 246 S N -1.388 114.353 115.700 0.068 0.000 2.575 246 S HA 0.216 4.685 4.470 -0.001 0.000 0.215 246 S C 0.660 175.197 174.600 -0.106 0.000 0.966 246 S CA 0.525 58.747 58.200 0.036 0.000 0.911 246 S CB 1.133 64.435 63.200 0.170 0.000 0.780 246 S HN 0.604 nan 8.310 nan 0.000 0.514 247 G N 0.967 109.718 108.800 -0.082 0.000 2.270 247 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.224 247 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.224 247 G C -0.499 174.221 174.900 -0.299 0.000 1.079 247 G CA -0.612 44.379 45.100 -0.182 0.000 0.807 247 G HN 0.425 nan 8.290 nan 0.000 0.492 248 Y N -0.472 119.792 120.300 -0.060 0.000 2.429 248 Y HA 0.628 5.177 4.550 -0.001 0.000 0.342 248 Y C 0.598 176.447 175.900 -0.085 0.000 1.004 248 Y CA -0.959 57.095 58.100 -0.076 0.000 1.075 248 Y CB 1.662 40.079 38.460 -0.071 0.000 1.214 248 Y HN 0.140 nan 8.280 nan 0.000 0.455 249 K N 1.950 122.384 120.400 0.057 0.000 2.234 249 K HA 0.498 4.818 4.320 -0.001 0.000 0.282 249 K C -1.293 175.275 176.600 -0.054 0.000 1.039 249 K CA -0.457 55.817 56.287 -0.022 0.000 0.928 249 K CB 0.720 33.176 32.500 -0.073 0.000 1.039 249 K HN 0.510 nan 8.250 nan 0.000 0.470 250 V N 6.720 126.590 119.914 -0.074 0.000 2.389 250 V HA 0.135 4.254 4.120 -0.001 0.000 0.264 250 V C 1.186 177.169 176.094 -0.185 0.000 1.049 250 V CA -0.395 61.836 62.300 -0.115 0.000 0.932 250 V CB 0.904 32.681 31.823 -0.075 0.000 1.011 250 V HN 0.808 nan 8.190 nan 0.000 0.475 251 R N 2.284 122.585 120.500 -0.332 0.000 2.112 251 R HA 0.191 4.531 4.340 -0.001 0.000 0.216 251 R C 0.112 176.253 176.300 -0.265 0.000 1.080 251 R CA 0.505 56.300 56.100 -0.507 0.000 0.996 251 R CB 0.168 29.685 30.300 -1.304 0.000 0.902 251 R HN 0.749 nan 8.270 nan 0.000 0.449 252 D N -0.732 119.611 120.400 -0.095 0.000 2.837 252 D HA 0.362 5.002 4.640 -0.001 0.000 0.220 252 D C -1.948 174.424 176.300 0.119 0.000 1.236 252 D CA -0.579 53.487 54.000 0.110 0.000 0.838 252 D CB 1.478 42.489 40.800 0.353 0.000 1.647 252 D HN -0.168 nan 8.370 nan 0.000 0.486 253 L N 3.658 124.969 121.223 0.146 0.000 2.541 253 L HA 0.575 4.915 4.340 -0.001 0.000 0.266 253 L C -1.386 175.632 176.870 0.246 0.000 0.966 253 L CA -0.237 54.704 54.840 0.169 0.000 0.871 253 L CB 1.160 43.261 42.059 0.071 0.000 1.232 253 L HN 0.590 nan 8.230 nan 0.000 0.408 254 R N 1.995 122.730 120.500 0.392 0.000 2.867 254 R HA 0.932 5.272 4.340 -0.001 0.000 0.268 254 R C -1.162 175.476 176.300 0.563 0.000 1.014 254 R CA -0.870 55.495 56.100 0.443 0.000 0.946 254 R CB 1.932 32.523 30.300 0.485 0.000 1.208 254 R HN 0.416 nan 8.270 nan 0.000 0.477 255 T N 1.190 115.998 114.554 0.424 0.000 2.861 255 T HA 0.297 4.647 4.350 -0.001 0.000 0.287 255 T C -1.829 172.856 174.700 -0.025 0.000 1.003 255 T CA -0.539 61.698 62.100 0.228 0.000 0.977 255 T CB 1.008 69.947 68.868 0.119 0.000 0.996 255 T HN 0.501 nan 8.240 nan 0.000 0.448 256 Y N 3.659 123.610 120.300 -0.581 0.000 2.335 256 Y HA 0.642 5.191 4.550 -0.001 0.000 0.338 256 Y C -0.725 174.919 175.900 -0.426 0.000 0.977 256 Y CA -1.204 56.381 58.100 -0.860 0.000 1.114 256 Y CB 0.609 38.040 38.460 -1.716 0.000 1.182 256 Y HN 0.552 nan 8.280 nan 0.000 0.463 257 I N 7.671 127.779 120.570 -0.769 0.000 2.325 257 I HA 0.164 4.333 4.170 -0.001 0.000 0.291 257 I C -0.142 175.560 176.117 -0.692 0.000 1.019 257 I CA -0.731 60.251 61.300 -0.530 0.000 1.302 257 I CB 1.225 39.017 38.000 -0.347 0.000 1.401 257 I HN 0.657 nan 8.210 nan 0.000 0.485 258 M N 9.914 129.304 119.600 -0.350 0.000 2.268 258 M HA 0.220 4.700 4.480 -0.001 0.000 0.349 258 M C -2.315 173.842 176.300 -0.239 0.000 1.485 258 M CA -1.144 54.020 55.300 -0.226 0.000 1.094 258 M CB 0.066 32.606 32.600 -0.100 0.000 1.843 258 M HN 0.192 nan 8.290 nan 0.000 0.460 259 P HA 0.185 nan 4.420 nan 0.000 0.275 259 P C -0.223 176.965 177.300 -0.186 0.000 1.228 259 P CA -0.133 62.849 63.100 -0.196 0.000 0.786 259 P CB 0.623 32.215 31.700 -0.182 0.000 0.927 260 A N 2.814 125.586 122.820 -0.081 0.000 1.927 260 A HA -0.263 4.057 4.320 -0.001 0.000 0.220 260 A C 1.788 179.351 177.584 -0.036 0.000 1.185 260 A CA 2.433 54.445 52.037 -0.041 0.000 0.639 260 A CB -1.856 17.150 19.000 0.009 0.000 0.820 260 A HN 0.849 nan 8.150 nan 0.000 0.451 261 H N -2.038 117.015 119.070 -0.028 0.000 2.551 261 H HA 0.365 4.921 4.556 -0.001 0.000 0.266 261 H C 1.216 176.528 175.328 -0.025 0.000 0.977 261 H CA 0.800 56.834 56.048 -0.023 0.000 1.163 261 H CB -0.280 29.471 29.762 -0.019 0.000 1.381 261 H HN 0.367 nan 8.280 nan 0.000 0.581 262 L N 0.174 121.066 121.223 -0.550 0.000 2.592 262 L HA 0.136 4.476 4.340 -0.001 0.000 0.227 262 L C 0.277 177.036 176.870 -0.184 0.000 1.127 262 L CA 0.138 54.773 54.840 -0.343 0.000 0.884 262 L CB 0.077 41.928 42.059 -0.346 0.000 1.065 262 L HN 0.329 nan 8.230 nan 0.000 0.457 263 Q N 0.534 120.247 119.800 -0.145 0.000 2.472 263 Q HA 0.066 4.406 4.340 -0.001 0.000 0.227 263 Q C 0.850 176.814 176.000 -0.060 0.000 1.156 263 Q CA -0.085 55.657 55.803 -0.103 0.000 0.924 263 Q CB 0.503 29.189 28.738 -0.086 0.000 1.354 263 Q HN 0.180 nan 8.270 nan 0.000 0.525 264 T N -2.274 112.243 114.554 -0.062 0.000 3.092 264 T HA 0.298 4.647 4.350 -0.001 0.000 0.258 264 T C 1.205 175.914 174.700 0.015 0.000 1.031 264 T CA 0.164 62.250 62.100 -0.024 0.000 0.925 264 T CB 0.495 69.340 68.868 -0.038 0.000 1.036 264 T HN 0.695 nan 8.240 nan 0.000 0.544 265 G N 1.329 110.149 108.800 0.032 0.000 2.143 265 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.249 265 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.249 265 G C 0.838 175.871 174.900 0.222 0.000 0.981 265 G CA 0.488 45.684 45.100 0.159 0.000 0.665 265 G HN 1.294 nan 8.290 nan 0.000 0.528 266 V N -2.252 117.705 119.914 0.072 0.000 3.235 266 V HA 0.478 4.598 4.120 -0.001 0.000 0.259 266 V C 0.611 176.713 176.094 0.013 0.000 1.133 266 V CA 1.525 63.883 62.300 0.098 0.000 1.128 266 V CB -0.242 31.577 31.823 -0.007 0.000 0.757 266 V HN 0.775 nan 8.190 nan 0.000 0.469 267 D N -0.529 119.650 120.400 -0.369 0.000 2.851 267 D HA 0.259 4.899 4.640 -0.001 0.000 0.339 267 D C -0.702 174.933 176.300 -1.109 0.000 1.347 267 D CA 0.214 53.641 54.000 -0.955 0.000 0.888 267 D CB 0.155 40.702 40.800 -0.422 0.000 1.431 267 D HN 0.140 nan 8.370 nan 0.000 0.509 268 D N -0.332 119.433 120.400 -1.058 0.000 2.650 268 D HA 0.146 4.786 4.640 -0.001 0.000 0.265 268 D C -0.072 176.036 176.300 -0.320 0.000 1.339 268 D CA -0.396 53.252 54.000 -0.588 0.000 0.816 268 D CB -0.118 40.364 40.800 -0.530 0.000 1.091 268 D HN 0.258 nan 8.370 nan 0.000 0.483 269 V N 1.221 120.962 119.914 -0.288 0.000 2.694 269 V HA -0.009 4.111 4.120 -0.001 0.000 0.306 269 V C 0.874 176.904 176.094 -0.107 0.000 1.054 269 V CA 0.484 62.693 62.300 -0.152 0.000 1.161 269 V CB 1.049 32.795 31.823 -0.128 0.000 0.916 269 V HN 0.062 nan 8.190 nan 0.000 0.490 270 K N 4.686 125.049 120.400 -0.061 0.000 2.370 270 K HA 0.391 4.711 4.320 -0.001 0.000 0.194 270 K C 0.466 177.031 176.600 -0.057 0.000 1.070 270 K CA 0.938 57.189 56.287 -0.060 0.000 0.998 270 K CB 0.960 33.432 32.500 -0.046 0.000 0.911 270 K HN 0.886 nan 8.250 nan 0.000 0.533 271 G N -0.072 108.721 108.800 -0.011 0.000 2.495 271 G HA2 0.454 4.414 3.960 -0.001 0.000 0.294 271 G HA3 0.454 4.414 3.960 -0.001 0.000 0.294 271 G C -1.724 173.231 174.900 0.093 0.000 1.397 271 G CA -0.549 44.554 45.100 0.005 0.000 0.790 271 G HN -0.162 nan 8.290 nan 0.000 0.486 272 V N 0.225 120.193 119.914 0.091 0.000 2.789 272 V HA 0.761 4.881 4.120 -0.001 0.000 0.311 272 V C -0.788 175.406 176.094 0.166 0.000 1.073 272 V CA -0.734 61.637 62.300 0.119 0.000 0.921 272 V CB 1.461 33.360 31.823 0.128 0.000 1.009 272 V HN 0.953 nan 8.190 nan 0.000 0.426 273 F N 2.616 122.694 119.950 0.213 0.000 2.538 273 F HA 0.897 5.423 4.527 -0.001 0.000 0.325 273 F C -1.259 174.795 175.800 0.424 0.000 1.066 273 F CA -1.598 56.580 58.000 0.296 0.000 0.946 273 F CB 1.582 40.667 39.000 0.143 0.000 1.199 273 F HN 0.410 nan 8.300 nan 0.000 0.473 274 F N 2.397 122.661 119.950 0.523 0.000 2.539 274 F HA 0.826 5.353 4.527 -0.001 0.000 0.318 274 F C -1.399 174.577 175.800 0.294 0.000 1.135 274 F CA -1.020 57.126 58.000 0.244 0.000 0.915 274 F CB 1.554 40.552 39.000 -0.003 0.000 1.176 274 F HN 0.946 nan 8.300 nan 0.000 0.440 275 A N 5.396 127.909 122.820 -0.512 0.000 2.330 275 A HA 0.574 4.894 4.320 -0.001 0.000 0.313 275 A C -2.332 174.895 177.584 -0.595 0.000 1.124 275 A CA -0.450 51.379 52.037 -0.348 0.000 0.774 275 A CB 0.601 19.552 19.000 -0.082 0.000 1.198 275 A HN 0.831 nan 8.150 nan 0.000 0.465 276 W N 3.370 124.365 121.300 -0.509 0.000 2.294 276 W HA 0.688 5.347 4.660 -0.001 0.000 0.314 276 W C -0.554 175.869 176.519 -0.161 0.000 1.044 276 W CA -1.203 55.950 57.345 -0.320 0.000 1.284 276 W CB 0.982 30.364 29.460 -0.130 0.000 1.231 276 W HN 0.962 nan 8.180 nan 0.000 0.419 277 A N 5.319 128.203 122.820 0.107 0.000 2.414 277 A HA 0.639 4.959 4.320 -0.001 0.000 0.306 277 A C -1.464 176.189 177.584 0.115 0.000 1.054 277 A CA -0.757 51.239 52.037 -0.068 0.000 0.724 277 A CB 1.929 20.743 19.000 -0.309 0.000 1.267 277 A HN 0.604 nan 8.150 nan 0.000 0.418 278 Q N 1.491 121.333 119.800 0.069 0.000 2.333 278 Q HA 0.352 4.692 4.340 -0.001 0.000 0.268 278 Q C -0.600 175.432 176.000 0.053 0.000 1.007 278 Q CA -0.599 55.182 55.803 -0.037 0.000 0.810 278 Q CB 1.156 29.727 28.738 -0.279 0.000 1.264 278 Q HN 0.703 nan 8.270 nan 0.000 0.452 279 K N 3.417 123.808 120.400 -0.014 0.000 2.419 279 K HA 0.071 4.391 4.320 -0.001 0.000 0.282 279 K C -0.714 175.759 176.600 -0.213 0.000 1.056 279 K CA -0.232 55.871 56.287 -0.307 0.000 1.035 279 K CB 0.437 32.737 32.500 -0.332 0.000 0.921 279 K HN 0.458 nan 8.250 nan 0.000 0.472 280 V N 4.295 124.082 119.914 -0.212 0.000 2.557 280 V HA 0.135 4.255 4.120 -0.001 0.000 0.301 280 V C 1.032 177.053 176.094 -0.122 0.000 1.026 280 V CA 0.874 63.091 62.300 -0.138 0.000 1.137 280 V CB 0.473 32.225 31.823 -0.118 0.000 0.917 280 V HN 0.995 nan 8.190 nan 0.000 0.484 281 G N 0.000 108.748 108.800 -0.087 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925