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 3kpj_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 31.705 31.700 0.008 0.000 0.726 15 D N 0.320 120.724 120.400 0.006 0.000 2.593 15 D HA 0.425 5.065 4.640 -0.001 0.000 0.251 15 D C 0.786 177.085 176.300 -0.002 0.000 1.140 15 D CA 0.245 54.248 54.000 0.004 0.000 0.855 15 D CB 2.125 42.928 40.800 0.004 0.000 1.267 15 D HN 0.296 nan 8.370 nan 0.000 0.532 16 S N 2.367 118.064 115.700 -0.005 0.000 2.406 16 S HA -0.002 4.468 4.470 -0.001 0.000 0.224 16 S C 2.098 176.671 174.600 -0.045 0.000 1.030 16 S CA 0.690 58.874 58.200 -0.026 0.000 0.958 16 S CB -0.096 63.094 63.200 -0.016 0.000 0.811 16 S HN 0.428 nan 8.310 nan 0.000 0.489 17 A N 3.626 126.432 122.820 -0.022 0.000 1.909 17 A HA -0.113 4.207 4.320 -0.001 0.000 0.221 17 A C 0.218 177.791 177.584 -0.020 0.000 1.223 17 A CA 2.243 54.270 52.037 -0.017 0.000 0.658 17 A CB -2.107 16.893 19.000 0.001 0.000 0.831 17 A HN 0.566 nan 8.150 nan 0.000 0.462 18 P HA -0.048 nan 4.420 nan 0.000 0.214 18 P C 1.845 179.138 177.300 -0.012 0.000 1.162 18 P CA 1.611 64.708 63.100 -0.005 0.000 0.879 18 P CB -0.555 31.145 31.700 -0.000 0.000 0.786 19 G N 0.083 108.869 108.800 -0.023 0.000 2.513 19 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.219 19 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.219 19 G C 1.556 176.425 174.900 -0.051 0.000 1.160 19 G CA 0.983 46.066 45.100 -0.027 0.000 0.767 19 G HN 0.324 nan 8.290 nan 0.000 0.571 20 Q N 0.267 119.994 119.800 -0.121 0.000 2.096 20 Q HA -0.069 4.270 4.340 -0.001 0.000 0.204 20 Q C 3.032 179.016 176.000 -0.028 0.000 0.982 20 Q CA 1.356 57.059 55.803 -0.167 0.000 0.850 20 Q CB -0.349 28.232 28.738 -0.261 0.000 0.901 20 Q HN 0.494 nan 8.270 nan 0.000 0.422 21 A N 1.241 124.060 122.820 -0.000 0.000 1.940 21 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 21 A C 2.310 179.925 177.584 0.051 0.000 1.176 21 A CA 1.687 53.748 52.037 0.040 0.000 0.631 21 A CB -0.836 18.184 19.000 0.034 0.000 0.814 21 A HN 0.417 nan 8.150 nan 0.000 0.446 22 A N -0.518 122.322 122.820 0.035 0.000 1.845 22 A HA -0.025 4.295 4.320 -0.001 0.000 0.215 22 A C 2.230 179.853 177.584 0.064 0.000 1.195 22 A CA 1.848 53.910 52.037 0.041 0.000 0.616 22 A CB -1.222 17.796 19.000 0.028 0.000 0.832 22 A HN 0.424 nan 8.150 nan 0.000 0.443 23 V N 0.014 119.974 119.914 0.077 0.000 2.231 23 V HA -0.368 3.752 4.120 -0.001 0.000 0.250 23 V C 3.100 179.315 176.094 0.203 0.000 1.058 23 V CA 2.493 64.883 62.300 0.149 0.000 1.022 23 V CB -1.399 30.524 31.823 0.166 0.000 0.640 23 V HN 0.675 nan 8.190 nan 0.000 0.445 24 A N -0.852 122.041 122.820 0.122 0.000 1.892 24 A HA -0.314 4.006 4.320 -0.001 0.000 0.218 24 A C 2.561 180.287 177.584 0.236 0.000 1.188 24 A CA 2.754 54.891 52.037 0.167 0.000 0.631 24 A CB -1.009 18.110 19.000 0.198 0.000 0.822 24 A HN 0.553 nan 8.150 nan 0.000 0.447 25 S N -0.490 115.304 115.700 0.156 0.000 2.353 25 S HA -0.084 4.386 4.470 -0.001 0.000 0.222 25 S C 2.218 176.884 174.600 0.111 0.000 1.035 25 S CA 1.820 60.094 58.200 0.123 0.000 1.025 25 S CB -0.606 62.640 63.200 0.078 0.000 0.902 25 S HN 0.963 nan 8.310 nan 0.000 0.440 26 A N -0.081 122.783 122.820 0.073 0.000 1.917 26 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 26 A C 1.948 179.527 177.584 -0.009 0.000 1.182 26 A CA 1.770 53.800 52.037 -0.011 0.000 0.633 26 A CB -1.233 17.710 19.000 -0.096 0.000 0.819 26 A HN 0.739 nan 8.150 nan 0.000 0.448 27 Y N -0.130 120.240 120.300 0.116 0.000 2.574 27 Y HA -0.129 4.420 4.550 -0.001 0.000 0.294 27 Y C 2.344 178.365 175.900 0.201 0.000 1.142 27 Y CA 1.125 59.325 58.100 0.167 0.000 1.314 27 Y CB 0.128 38.654 38.460 0.110 0.000 0.991 27 Y HN 0.304 nan 8.280 nan 0.000 0.555 28 Q N -0.103 119.860 119.800 0.272 0.000 2.500 28 Q HA -0.088 4.252 4.340 -0.001 0.000 0.213 28 Q C 1.437 177.537 176.000 0.167 0.000 0.974 28 Q CA 1.023 56.951 55.803 0.207 0.000 0.918 28 Q CB -0.073 28.756 28.738 0.152 0.000 0.980 28 Q HN 0.463 nan 8.270 nan 0.000 0.505 29 R N -1.357 119.235 120.500 0.154 0.000 2.397 29 R HA 0.159 4.499 4.340 -0.001 0.000 0.241 29 R C -0.070 176.308 176.300 0.130 0.000 0.914 29 R CA -0.387 55.774 56.100 0.102 0.000 1.071 29 R CB 0.315 30.636 30.300 0.033 0.000 1.116 29 R HN 0.016 nan 8.270 nan 0.000 0.524 30 F N 2.567 122.556 119.950 0.066 0.000 2.602 30 F HA -0.060 4.467 4.527 -0.001 0.000 0.385 30 F C 0.020 175.883 175.800 0.104 0.000 1.063 30 F CA 0.581 58.638 58.000 0.095 0.000 1.233 30 F CB 0.447 39.589 39.000 0.237 0.000 1.067 30 F HN -0.014 nan 8.300 nan 0.000 0.564 31 E N 8.426 128.463 120.200 -0.272 0.000 2.101 31 E HA 0.159 4.508 4.350 -0.001 0.000 0.260 31 E C -1.960 174.549 176.600 -0.151 0.000 0.897 31 E CA -1.744 54.595 56.400 -0.101 0.000 0.744 31 E CB 1.266 30.919 29.700 -0.078 0.000 1.140 31 E HN 0.450 nan 8.360 nan 0.000 0.419 32 P HA -0.224 nan 4.420 nan 0.000 0.215 32 P C 1.283 178.686 177.300 0.171 0.000 1.163 32 P CA 1.051 64.314 63.100 0.272 0.000 0.894 32 P CB 0.287 32.164 31.700 0.295 0.000 0.791 33 R N -0.633 119.942 120.500 0.125 0.000 2.127 33 R HA -0.073 4.266 4.340 -0.001 0.000 0.238 33 R C 2.164 178.508 176.300 0.074 0.000 1.134 33 R CA 1.721 57.888 56.100 0.113 0.000 0.975 33 R CB -1.584 28.780 30.300 0.106 0.000 0.865 33 R HN 0.189 nan 8.270 nan 0.000 0.447 34 A N -0.034 122.802 122.820 0.027 0.000 1.873 34 A HA -0.198 4.122 4.320 -0.001 0.000 0.215 34 A C 2.085 179.667 177.584 -0.002 0.000 1.186 34 A CA 1.157 53.188 52.037 -0.010 0.000 0.616 34 A CB -0.825 18.139 19.000 -0.061 0.000 0.823 34 A HN 0.386 nan 8.150 nan 0.000 0.442 35 Y N 0.651 120.870 120.300 -0.135 0.000 2.151 35 Y HA -0.218 4.332 4.550 -0.001 0.000 0.284 35 Y C 1.951 177.868 175.900 0.028 0.000 1.166 35 Y CA 2.029 60.101 58.100 -0.046 0.000 1.163 35 Y CB -0.296 38.178 38.460 0.023 0.000 0.974 35 Y HN 0.226 nan 8.280 nan 0.000 0.511 36 L N -0.284 120.987 121.223 0.079 0.000 2.056 36 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 36 L C 2.699 179.535 176.870 -0.057 0.000 1.078 36 L CA 1.731 56.518 54.840 -0.088 0.000 0.749 36 L CB -0.532 41.343 42.059 -0.307 0.000 0.901 36 L HN 0.128 nan 8.230 nan 0.000 0.433 37 R N 0.255 120.757 120.500 0.003 0.000 2.092 37 R HA -0.135 4.205 4.340 -0.001 0.000 0.231 37 R C 1.996 178.251 176.300 -0.075 0.000 1.119 37 R CA 1.541 57.649 56.100 0.013 0.000 0.970 37 R CB -0.016 30.298 30.300 0.022 0.000 0.864 37 R HN 0.350 nan 8.270 nan 0.000 0.440 38 N N 0.229 118.842 118.700 -0.146 0.000 2.300 38 N HA -0.069 4.671 4.740 -0.001 0.000 0.179 38 N C 0.687 175.997 175.510 -0.334 0.000 1.016 38 N CA 1.066 54.000 53.050 -0.195 0.000 0.876 38 N CB -0.039 38.348 38.487 -0.167 0.000 0.979 38 N HN 0.319 nan 8.380 nan 0.000 0.432 39 N N -1.053 117.324 118.700 -0.538 0.000 2.332 39 N HA 0.093 4.832 4.740 -0.001 0.000 0.190 39 N C 0.091 174.964 175.510 -1.062 0.000 1.117 39 N CA 0.290 52.788 53.050 -0.920 0.000 0.883 39 N CB 0.488 38.106 38.487 -1.448 0.000 1.089 39 N HN 0.299 nan 8.380 nan 0.000 0.480 40 Y N 0.019 120.184 120.300 -0.224 0.000 2.672 40 Y HA 0.541 5.091 4.550 -0.001 0.000 0.252 40 Y C 0.470 176.426 175.900 0.093 0.000 1.132 40 Y CA -0.593 57.454 58.100 -0.089 0.000 1.228 40 Y CB 0.801 39.057 38.460 -0.341 0.000 1.310 40 Y HN -0.105 nan 8.280 nan 0.000 0.549 41 A N 0.543 123.422 122.820 0.098 0.000 2.330 41 A HA 0.731 5.051 4.320 -0.001 0.000 0.329 41 A C -2.692 174.887 177.584 -0.008 0.000 1.135 41 A CA -2.055 50.027 52.037 0.074 0.000 0.817 41 A CB 0.583 19.620 19.000 0.062 0.000 1.269 41 A HN -0.125 nan 8.150 nan 0.000 0.469 42 P HA 0.082 nan 4.420 nan 0.000 0.267 42 P C -1.886 175.389 177.300 -0.041 0.000 1.195 42 P CA -0.381 62.697 63.100 -0.037 0.000 0.773 42 P CB 0.071 31.751 31.700 -0.033 0.000 0.837 43 P HA 0.112 nan 4.420 nan 0.000 0.235 43 P C 1.113 178.381 177.300 -0.053 0.000 1.177 43 P CA 0.974 64.063 63.100 -0.019 0.000 0.785 43 P CB 0.213 31.928 31.700 0.027 0.000 0.885 44 R N -0.329 120.110 120.500 -0.102 0.000 2.115 44 R HA 0.048 4.387 4.340 -0.001 0.000 0.226 44 R C 2.321 178.563 176.300 -0.096 0.000 1.100 44 R CA 1.424 57.439 56.100 -0.141 0.000 0.980 44 R CB -1.065 29.093 30.300 -0.237 0.000 0.875 44 R HN 0.213 nan 8.270 nan 0.000 0.445 45 G N 0.948 109.717 108.800 -0.053 0.000 2.744 45 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.211 45 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.211 45 G C -0.019 174.806 174.900 -0.125 0.000 1.143 45 G CA -0.155 44.956 45.100 0.018 0.000 0.788 45 G HN 0.212 nan 8.290 nan 0.000 0.534 46 D N 0.467 120.803 120.400 -0.107 0.000 2.342 46 D HA 0.155 4.795 4.640 -0.001 0.000 0.260 46 D C 1.312 177.506 176.300 -0.176 0.000 1.278 46 D CA -0.153 53.775 54.000 -0.121 0.000 0.910 46 D CB 0.299 41.065 40.800 -0.057 0.000 1.079 46 D HN 0.054 nan 8.370 nan 0.000 0.496 47 L N 3.304 124.362 121.223 -0.275 0.000 2.612 47 L HA 0.084 4.424 4.340 -0.001 0.000 0.230 47 L C 1.640 178.360 176.870 -0.250 0.000 1.140 47 L CA -0.312 54.275 54.840 -0.423 0.000 0.896 47 L CB 0.010 41.639 42.059 -0.717 0.000 1.065 47 L HN 0.581 nan 8.230 nan 0.000 0.447 48 C N -0.457 118.785 119.300 -0.097 0.000 2.475 48 C HA 0.010 4.470 4.460 -0.001 0.000 0.279 48 C C 1.484 176.492 174.990 0.030 0.000 1.322 48 C CA -0.058 58.960 59.018 0.000 0.000 1.734 48 C CB -0.769 26.969 27.740 -0.003 0.000 2.005 48 C HN 0.501 nan 8.230 nan 0.000 0.495 49 N N 1.182 119.891 118.700 0.015 0.000 2.411 49 N HA 0.142 4.882 4.740 -0.001 0.000 0.259 49 N C -1.800 173.749 175.510 0.065 0.000 1.103 49 N CA -1.724 51.356 53.050 0.050 0.000 0.954 49 N CB 1.146 39.676 38.487 0.072 0.000 1.085 49 N HN 0.139 nan 8.380 nan 0.000 0.485 50 P HA -0.017 nan 4.420 nan 0.000 0.225 50 P C 0.255 177.643 177.300 0.147 0.000 1.148 50 P CA 0.896 64.071 63.100 0.125 0.000 0.779 50 P CB 0.367 32.137 31.700 0.117 0.000 0.780 51 N N -0.749 118.038 118.700 0.146 0.000 2.412 51 N HA 0.039 4.779 4.740 -0.001 0.000 0.184 51 N C 1.187 176.840 175.510 0.239 0.000 1.101 51 N CA 0.375 53.542 53.050 0.196 0.000 0.881 51 N CB -0.239 38.342 38.487 0.156 0.000 0.969 51 N HN 0.112 nan 8.380 nan 0.000 0.459 52 G N 0.041 108.927 108.800 0.142 0.000 2.606 52 G HA2 0.185 4.144 3.960 -0.001 0.000 0.252 52 G HA3 0.185 4.144 3.960 -0.001 0.000 0.252 52 G C 1.192 176.047 174.900 -0.074 0.000 1.206 52 G CA -0.487 44.655 45.100 0.070 0.000 0.861 52 G HN 0.047 nan 8.290 nan 0.000 0.561 53 V N 2.136 121.910 119.914 -0.233 0.000 2.343 53 V HA -0.048 4.071 4.120 -0.001 0.000 0.247 53 V C 2.615 178.603 176.094 -0.176 0.000 1.051 53 V CA 3.068 65.047 62.300 -0.533 0.000 1.036 53 V CB -0.926 30.661 31.823 -0.393 0.000 0.654 53 V HN 0.849 nan 8.190 nan 0.000 0.451 54 G N 0.062 108.808 108.800 -0.090 0.000 2.545 54 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 54 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 54 G C -0.119 174.791 174.900 0.017 0.000 1.218 54 G CA 1.208 46.316 45.100 0.012 0.000 0.787 54 G HN 0.533 nan 8.290 nan 0.000 0.571 55 P HA -0.163 nan 4.420 nan 0.000 0.216 55 P C 1.338 178.694 177.300 0.093 0.000 1.153 55 P CA 1.272 64.382 63.100 0.017 0.000 0.858 55 P CB -0.148 31.578 31.700 0.042 0.000 0.789 56 W N 1.248 122.474 121.300 -0.124 0.000 2.338 56 W HA -0.180 4.479 4.660 -0.000 0.000 0.304 56 W C 2.046 178.489 176.519 -0.127 0.000 1.212 56 W CA 1.795 59.055 57.345 -0.141 0.000 1.264 56 W CB -0.437 28.833 29.460 -0.317 0.000 1.142 56 W HN -0.163 nan 8.180 nan 0.000 0.512 57 K N -0.149 120.327 120.400 0.127 0.000 2.002 57 K HA -0.180 4.140 4.320 -0.001 0.000 0.209 57 K C 1.986 178.537 176.600 -0.081 0.000 1.048 57 K CA 1.972 58.279 56.287 0.033 0.000 0.930 57 K CB -0.839 31.832 32.500 0.285 0.000 0.714 57 K HN 0.257 nan 8.250 nan 0.000 0.438 58 L N 0.556 121.813 121.223 0.058 0.000 2.083 58 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 58 L C 2.688 179.523 176.870 -0.059 0.000 1.083 58 L CA 1.138 56.027 54.840 0.082 0.000 0.752 58 L CB -0.425 41.754 42.059 0.199 0.000 0.899 58 L HN 0.183 nan 8.230 nan 0.000 0.433 59 R N -0.381 120.036 120.500 -0.138 0.000 2.092 59 R HA -0.138 4.202 4.340 -0.001 0.000 0.231 59 R C 2.374 178.410 176.300 -0.439 0.000 1.119 59 R CA 1.647 57.615 56.100 -0.220 0.000 0.970 59 R CB -0.379 29.814 30.300 -0.178 0.000 0.864 59 R HN 0.351 nan 8.270 nan 0.000 0.440 60 C N 0.381 119.239 119.300 -0.737 0.000 2.440 60 C HA 0.006 4.466 4.460 -0.001 0.000 0.278 60 C C 2.484 176.881 174.990 -0.987 0.000 1.295 60 C CA 0.438 58.743 59.018 -1.187 0.000 1.738 60 C CB -0.826 25.733 27.740 -1.969 0.000 1.987 60 C HN 0.503 nan 8.230 nan 0.000 0.492 61 L N 0.960 121.838 121.223 -0.575 0.000 2.044 61 L HA -0.084 4.256 4.340 -0.001 0.000 0.205 61 L C 2.906 179.686 176.870 -0.150 0.000 1.075 61 L CA 1.573 56.246 54.840 -0.278 0.000 0.747 61 L CB -0.875 41.184 42.059 -0.001 0.000 0.903 61 L HN 0.296 nan 8.230 nan 0.000 0.435 62 A N -0.119 122.650 122.820 -0.086 0.000 1.851 62 A HA -0.286 4.033 4.320 -0.001 0.000 0.216 62 A C 2.216 179.743 177.584 -0.096 0.000 1.195 62 A CA 1.875 53.905 52.037 -0.012 0.000 0.622 62 A CB -0.722 18.270 19.000 -0.013 0.000 0.831 62 A HN 0.494 nan 8.150 nan 0.000 0.444 63 Q N -1.009 118.679 119.800 -0.187 0.000 2.152 63 Q HA -0.159 4.181 4.340 -0.001 0.000 0.206 63 Q C 2.144 177.989 176.000 -0.259 0.000 0.985 63 Q CA 1.948 57.638 55.803 -0.189 0.000 0.863 63 Q CB -0.488 28.126 28.738 -0.207 0.000 0.904 63 Q HN 0.697 nan 8.270 nan 0.000 0.422 64 T N 0.304 114.604 114.554 -0.424 0.000 2.770 64 T HA -0.062 4.288 4.350 -0.001 0.000 0.263 64 T C 1.392 175.653 174.700 -0.733 0.000 1.039 64 T CA 0.950 62.633 62.100 -0.694 0.000 1.142 64 T CB -0.282 68.068 68.868 -0.863 0.000 0.868 64 T HN 0.219 nan 8.240 nan 0.000 0.435 65 F N 1.526 121.212 119.950 -0.441 0.000 2.234 65 F HA 0.055 4.581 4.527 -0.001 0.000 0.299 65 F C 2.639 178.221 175.800 -0.364 0.000 1.087 65 F CA 0.478 58.156 58.000 -0.537 0.000 1.340 65 F CB -0.344 38.239 39.000 -0.695 0.000 1.031 65 F HN 0.121 nan 8.300 nan 0.000 0.500 66 A N 0.109 122.897 122.820 -0.054 0.000 2.019 66 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 66 A C 2.227 179.805 177.584 -0.009 0.000 1.164 66 A CA 1.952 53.995 52.037 0.010 0.000 0.644 66 A CB -1.369 17.628 19.000 -0.005 0.000 0.805 66 A HN 0.427 nan 8.150 nan 0.000 0.449 67 T N -3.700 110.807 114.554 -0.079 0.000 2.977 67 T HA 0.221 4.571 4.350 -0.001 0.000 0.271 67 T C 1.673 176.381 174.700 0.014 0.000 1.105 67 T CA 1.368 63.453 62.100 -0.025 0.000 1.116 67 T CB -0.628 68.229 68.868 -0.018 0.000 0.878 67 T HN 1.725 nan 8.240 nan 0.000 0.509 68 G N 1.273 110.078 108.800 0.008 0.000 2.189 68 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.267 68 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.267 68 G C 0.612 175.532 174.900 0.033 0.000 0.975 68 G CA 0.519 45.650 45.100 0.051 0.000 0.644 68 G HN 0.628 nan 8.290 nan 0.000 0.537 69 E N -0.668 119.537 120.200 0.009 0.000 2.502 69 E HA 0.218 4.567 4.350 -0.001 0.000 0.194 69 E C 0.378 176.902 176.600 -0.126 0.000 1.062 69 E CA 0.489 56.922 56.400 0.056 0.000 0.867 69 E CB 0.521 30.372 29.700 0.253 0.000 0.888 69 E HN 0.376 nan 8.360 nan 0.000 0.510 70 V N 2.042 121.845 119.914 -0.184 0.000 2.250 70 V HA 0.182 4.301 4.120 -0.001 0.000 0.268 70 V C -0.233 175.914 176.094 0.089 0.000 1.043 70 V CA -0.495 61.700 62.300 -0.176 0.000 0.814 70 V CB 0.613 32.284 31.823 -0.253 0.000 1.072 70 V HN 0.088 nan 8.190 nan 0.000 0.451 71 S N 1.907 117.632 115.700 0.042 0.000 2.732 71 S HA 1.053 5.522 4.470 -0.001 0.000 0.293 71 S C -0.080 174.376 174.600 -0.239 0.000 1.159 71 S CA -0.287 57.756 58.200 -0.262 0.000 0.847 71 S CB 2.622 65.742 63.200 -0.133 0.000 1.169 71 S HN 1.397 nan 8.310 nan 0.000 0.501 72 G N 0.043 108.565 108.800 -0.463 0.000 2.350 72 G HA2 0.262 4.221 3.960 -0.001 0.000 0.276 72 G HA3 0.262 4.221 3.960 -0.001 0.000 0.276 72 G C -0.335 174.507 174.900 -0.097 0.000 1.313 72 G CA -0.322 44.717 45.100 -0.101 0.000 0.903 72 G HN 0.714 nan 8.290 nan 0.000 0.490 73 R N -0.821 119.756 120.500 0.127 0.000 2.123 73 R HA 0.287 4.627 4.340 -0.001 0.000 0.209 73 R C 1.042 177.511 176.300 0.282 0.000 1.078 73 R CA 1.586 57.766 56.100 0.133 0.000 1.028 73 R CB 0.074 30.426 30.300 0.087 0.000 0.939 73 R HN 0.797 nan 8.270 nan 0.000 0.463 74 T N -0.810 113.950 114.554 0.343 0.000 2.812 74 T HA 0.507 4.857 4.350 -0.001 0.000 0.282 74 T C -0.767 173.980 174.700 0.079 0.000 0.990 74 T CA -0.830 61.399 62.100 0.215 0.000 0.960 74 T CB 1.793 70.722 68.868 0.101 0.000 0.948 74 T HN 0.039 nan 8.240 nan 0.000 0.438 75 L N 3.702 124.852 121.223 -0.121 0.000 2.342 75 L HA 0.821 5.161 4.340 -0.001 0.000 0.271 75 L C -1.373 175.382 176.870 -0.193 0.000 1.008 75 L CA -1.107 53.494 54.840 -0.399 0.000 0.818 75 L CB 1.510 43.141 42.059 -0.714 0.000 1.296 75 L HN 0.808 nan 8.230 nan 0.000 0.427 76 I N 3.273 123.738 120.570 -0.176 0.000 2.447 76 I HA 0.291 4.461 4.170 -0.001 0.000 0.287 76 I C -1.261 174.780 176.117 -0.127 0.000 1.023 76 I CA -0.605 60.625 61.300 -0.117 0.000 1.083 76 I CB 1.832 39.788 38.000 -0.075 0.000 1.245 76 I HN 0.542 nan 8.210 nan 0.000 0.434 77 D N 7.413 127.737 120.400 -0.127 0.000 2.280 77 D HA 0.309 4.948 4.640 -0.001 0.000 0.243 77 D C -0.552 175.677 176.300 -0.118 0.000 1.129 77 D CA -0.209 53.709 54.000 -0.137 0.000 0.848 77 D CB 1.037 41.739 40.800 -0.163 0.000 1.107 77 D HN 0.140 nan 8.370 nan 0.000 0.471 78 I N 3.438 123.939 120.570 -0.115 0.000 2.297 78 I HA 0.302 4.471 4.170 -0.001 0.000 0.291 78 I C 1.268 177.317 176.117 -0.113 0.000 1.033 78 I CA -0.392 60.846 61.300 -0.104 0.000 1.253 78 I CB 0.396 38.336 38.000 -0.099 0.000 1.396 78 I HN 0.743 nan 8.210 nan 0.000 0.476 79 G N 4.644 113.376 108.800 -0.113 0.000 2.353 79 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.294 79 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.294 79 G C 0.886 175.711 174.900 -0.124 0.000 1.077 79 G CA 0.416 45.440 45.100 -0.126 0.000 1.098 79 G HN 0.609 nan 8.290 nan 0.000 0.511 80 S N -0.283 115.339 115.700 -0.130 0.000 2.400 80 S HA 0.227 4.696 4.470 -0.001 0.000 0.232 80 S C 2.446 176.967 174.600 -0.132 0.000 1.025 80 S CA 1.492 59.602 58.200 -0.150 0.000 0.993 80 S CB -0.428 62.677 63.200 -0.158 0.000 0.808 80 S HN 2.453 nan 8.310 nan 0.000 0.478 81 G N 2.009 110.727 108.800 -0.137 0.000 2.578 81 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.275 81 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.275 81 G C -2.533 172.333 174.900 -0.056 0.000 1.271 81 G CA 0.062 45.079 45.100 -0.139 0.000 0.941 81 G HN 0.342 nan 8.290 nan 0.000 0.564 82 P HA 0.263 nan 4.420 nan 0.000 0.241 82 P C 0.127 177.479 177.300 0.085 0.000 1.783 82 P CA 0.919 64.073 63.100 0.090 0.000 1.052 82 P CB -0.048 31.762 31.700 0.184 0.000 1.594 83 T N -3.168 111.323 114.554 -0.105 0.000 2.908 83 T HA 0.468 4.818 4.350 -0.001 0.000 0.290 83 T C 0.741 174.928 174.700 -0.855 0.000 1.034 83 T CA -0.586 61.238 62.100 -0.460 0.000 1.010 83 T CB 2.018 70.711 68.868 -0.291 0.000 1.068 83 T HN -0.142 nan 8.240 nan 0.000 0.481 84 V N -0.162 118.821 119.914 -1.552 0.000 3.562 84 V HA 0.198 4.317 4.120 -0.001 0.000 0.270 84 V C 1.964 177.452 176.094 -1.010 0.000 1.418 84 V CA 0.555 62.121 62.300 -1.224 0.000 1.033 84 V CB -1.649 29.263 31.823 -1.517 0.000 0.820 84 V HN 0.947 nan 8.190 nan 0.000 0.441 85 Y N 3.267 122.851 120.300 -1.194 0.000 2.228 85 Y HA -0.244 4.305 4.550 -0.001 0.000 0.285 85 Y C 2.344 178.059 175.900 -0.308 0.000 1.178 85 Y CA 2.015 59.745 58.100 -0.617 0.000 1.202 85 Y CB -0.869 37.239 38.460 -0.587 0.000 0.974 85 Y HN 0.455 nan 8.280 nan 0.000 0.527 86 Q N 1.357 120.375 119.800 -1.304 0.000 2.500 86 Q HA -0.044 4.295 4.340 -0.001 0.000 0.213 86 Q C 1.119 176.897 176.000 -0.371 0.000 0.974 86 Q CA 1.340 56.646 55.803 -0.830 0.000 0.918 86 Q CB -0.438 27.793 28.738 -0.845 0.000 0.980 86 Q HN 0.760 nan 8.270 nan 0.000 0.505 87 L N -0.213 120.798 121.223 -0.354 0.000 2.858 87 L HA 0.211 4.551 4.340 -0.001 0.000 0.251 87 L C 1.825 178.607 176.870 -0.146 0.000 1.149 87 L CA -0.192 54.515 54.840 -0.223 0.000 0.955 87 L CB 0.075 41.994 42.059 -0.232 0.000 1.289 87 L HN 0.010 nan 8.230 nan 0.000 0.542 88 L N -0.426 120.736 121.223 -0.102 0.000 2.017 88 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 88 L C 2.414 179.283 176.870 -0.002 0.000 1.073 88 L CA 1.391 56.226 54.840 -0.007 0.000 0.745 88 L CB -0.355 41.748 42.059 0.074 0.000 0.894 88 L HN 0.195 nan 8.230 nan 0.000 0.432 89 S N -0.681 115.015 115.700 -0.007 0.000 2.496 89 S HA 0.068 4.538 4.470 -0.001 0.000 0.224 89 S C 2.019 176.386 174.600 -0.389 0.000 0.996 89 S CA 0.712 58.894 58.200 -0.031 0.000 0.927 89 S CB 0.095 63.378 63.200 0.139 0.000 0.774 89 S HN 0.440 nan 8.310 nan 0.000 0.524 90 A N 1.034 123.494 122.820 -0.599 0.000 1.970 90 A HA -0.076 4.244 4.320 -0.001 0.000 0.216 90 A C 2.416 179.818 177.584 -0.304 0.000 1.170 90 A CA 1.201 52.611 52.037 -1.045 0.000 0.645 90 A CB -1.200 17.436 19.000 -0.607 0.000 0.816 90 A HN 0.775 nan 8.150 nan 0.000 0.447 91 C N -0.113 119.106 119.300 -0.136 0.000 2.425 91 C HA -0.050 4.409 4.460 -0.001 0.000 0.277 91 C C 2.615 177.598 174.990 -0.011 0.000 1.280 91 C CA 0.908 59.913 59.018 -0.022 0.000 1.744 91 C CB -1.730 26.007 27.740 -0.004 0.000 1.989 91 C HN 0.683 nan 8.230 nan 0.000 0.491 92 S N -0.652 115.028 115.700 -0.033 0.000 2.727 92 S HA -0.003 4.466 4.470 -0.001 0.000 0.226 92 S C 0.983 175.342 174.600 -0.401 0.000 0.963 92 S CA 0.746 58.849 58.200 -0.161 0.000 0.950 92 S CB -1.120 61.974 63.200 -0.177 0.000 0.779 92 S HN 0.897 nan 8.310 nan 0.000 0.532 93 H N -1.182 117.778 119.070 -0.183 0.000 3.680 93 H HA 0.334 4.890 4.556 -0.001 0.000 0.260 93 H C -1.104 173.867 175.328 -0.595 0.000 1.183 93 H CA -0.242 55.612 56.048 -0.323 0.000 1.159 93 H CB 0.540 30.102 29.762 -0.333 0.000 1.567 93 H HN 0.412 nan 8.280 nan 0.000 0.648 94 F N 1.552 121.491 119.950 -0.018 0.000 2.536 94 F HA 0.234 4.761 4.527 -0.000 0.000 0.322 94 F C 1.125 176.910 175.800 -0.025 0.000 1.144 94 F CA -0.761 57.231 58.000 -0.013 0.000 0.924 94 F CB 2.069 41.059 39.000 -0.017 0.000 1.181 94 F HN -0.209 nan 8.300 nan 0.000 0.438 95 E N 0.536 120.794 120.200 0.097 0.000 2.077 95 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 95 E C 0.143 176.788 176.600 0.076 0.000 0.989 95 E CA 1.237 57.670 56.400 0.056 0.000 0.800 95 E CB 0.115 29.833 29.700 0.030 0.000 0.746 95 E HN 0.441 nan 8.360 nan 0.000 0.452 96 D N 0.004 120.471 120.400 0.112 0.000 2.481 96 D HA 0.316 4.956 4.640 -0.001 0.000 0.246 96 D C -0.853 175.487 176.300 0.067 0.000 1.109 96 D CA -0.421 53.624 54.000 0.075 0.000 0.845 96 D CB 0.708 41.545 40.800 0.063 0.000 1.160 96 D HN -0.119 nan 8.370 nan 0.000 0.534 97 I N 2.458 123.046 120.570 0.030 0.000 2.433 97 I HA 0.224 4.393 4.170 -0.001 0.000 0.292 97 I C 0.105 176.207 176.117 -0.024 0.000 1.001 97 I CA -0.591 60.701 61.300 -0.013 0.000 1.119 97 I CB 2.206 40.192 38.000 -0.023 0.000 1.289 97 I HN 0.133 nan 8.210 nan 0.000 0.438 98 T N 7.253 121.778 114.554 -0.047 0.000 2.756 98 T HA 0.515 4.865 4.350 -0.001 0.000 0.290 98 T C 0.026 174.687 174.700 -0.065 0.000 0.985 98 T CA -0.481 61.592 62.100 -0.044 0.000 0.955 98 T CB 0.761 69.605 68.868 -0.040 0.000 0.930 98 T HN 0.372 nan 8.240 nan 0.000 0.451 99 M N 2.837 122.402 119.600 -0.058 0.000 2.359 99 M HA 0.576 5.056 4.480 -0.001 0.000 0.322 99 M C 0.469 176.729 176.300 -0.066 0.000 1.166 99 M CA -0.656 54.598 55.300 -0.077 0.000 1.067 99 M CB 1.668 34.223 32.600 -0.075 0.000 1.523 99 M HN 0.724 nan 8.290 nan 0.000 0.467 100 T N -1.721 112.786 114.554 -0.079 0.000 2.853 100 T HA 0.712 5.062 4.350 -0.001 0.000 0.311 100 T C -1.615 173.037 174.700 -0.079 0.000 1.307 100 T CA -0.877 61.181 62.100 -0.069 0.000 1.019 100 T CB 2.565 71.393 68.868 -0.066 0.000 1.264 100 T HN 0.719 nan 8.240 nan 0.000 0.497 101 D N -0.810 119.549 120.400 -0.069 0.000 2.653 101 D HA 0.435 5.075 4.640 -0.001 0.000 0.258 101 D C -0.219 176.060 176.300 -0.035 0.000 1.252 101 D CA -0.685 53.272 54.000 -0.072 0.000 0.777 101 D CB 1.468 42.208 40.800 -0.101 0.000 1.339 101 D HN 0.408 nan 8.370 nan 0.000 0.422 102 F N 1.170 121.001 119.950 -0.199 0.000 2.206 102 F HA 0.342 4.869 4.527 -0.001 0.000 0.298 102 F C 0.198 175.917 175.800 -0.135 0.000 1.090 102 F CA 0.860 58.754 58.000 -0.175 0.000 1.323 102 F CB 0.200 39.053 39.000 -0.246 0.000 1.028 102 F HN 0.243 nan 8.300 nan 0.000 0.492 103 L N 0.867 122.043 121.223 -0.078 0.000 2.312 103 L HA 0.174 4.513 4.340 -0.001 0.000 0.281 103 L C 1.450 178.268 176.870 -0.085 0.000 1.070 103 L CA -0.134 54.649 54.840 -0.096 0.000 0.805 103 L CB 1.417 43.459 42.059 -0.029 0.000 1.174 103 L HN 0.087 nan 8.230 nan 0.000 0.434 104 E N 1.902 122.058 120.200 -0.074 0.000 2.158 104 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 104 E C 1.640 178.244 176.600 0.007 0.000 0.982 104 E CA 1.097 57.472 56.400 -0.043 0.000 0.823 104 E CB 0.316 29.990 29.700 -0.044 0.000 0.766 104 E HN 0.640 nan 8.360 nan 0.000 0.468 105 V N -0.831 119.105 119.914 0.037 0.000 2.626 105 V HA -0.186 3.934 4.120 -0.001 0.000 0.252 105 V C 1.714 177.866 176.094 0.098 0.000 1.067 105 V CA 2.006 64.355 62.300 0.081 0.000 1.081 105 V CB -0.922 30.974 31.823 0.123 0.000 0.686 105 V HN 0.203 nan 8.190 nan 0.000 0.468 106 N N 0.528 119.268 118.700 0.066 0.000 2.135 106 N HA -0.064 4.675 4.740 -0.001 0.000 0.186 106 N C 2.115 177.650 175.510 0.042 0.000 1.027 106 N CA 1.279 54.362 53.050 0.054 0.000 0.849 106 N CB -0.151 38.313 38.487 -0.038 0.000 1.002 106 N HN 0.464 nan 8.380 nan 0.000 0.425 107 R N 0.951 121.460 120.500 0.014 0.000 2.081 107 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 107 R C 2.118 178.448 176.300 0.050 0.000 1.131 107 R CA 1.063 57.173 56.100 0.017 0.000 0.960 107 R CB -0.304 29.990 30.300 -0.009 0.000 0.856 107 R HN 0.383 nan 8.270 nan 0.000 0.436 108 Q N 0.347 120.180 119.800 0.056 0.000 2.135 108 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 108 Q C 1.962 178.029 176.000 0.113 0.000 0.981 108 Q CA 1.549 57.398 55.803 0.076 0.000 0.856 108 Q CB 0.019 28.799 28.738 0.071 0.000 0.902 108 Q HN 0.181 nan 8.270 nan 0.000 0.425 109 E N 0.550 120.827 120.200 0.127 0.000 2.077 109 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 109 E C 1.759 178.485 176.600 0.211 0.000 0.989 109 E CA 1.012 57.516 56.400 0.173 0.000 0.800 109 E CB -0.201 29.604 29.700 0.175 0.000 0.746 109 E HN 0.303 nan 8.360 nan 0.000 0.452 110 L N -0.577 120.743 121.223 0.162 0.000 2.046 110 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 110 L C 2.469 179.482 176.870 0.238 0.000 1.077 110 L CA 1.290 56.239 54.840 0.182 0.000 0.747 110 L CB -0.873 41.236 42.059 0.084 0.000 0.896 110 L HN 0.316 nan 8.230 nan 0.000 0.432 111 G N -0.272 108.626 108.800 0.163 0.000 2.442 111 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.219 111 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.219 111 G C 1.748 176.744 174.900 0.160 0.000 1.141 111 G CA 0.393 45.576 45.100 0.138 0.000 0.763 111 G HN 0.272 nan 8.290 nan 0.000 0.554 112 R N -1.217 119.398 120.500 0.193 0.000 2.092 112 R HA -0.077 4.262 4.340 -0.001 0.000 0.231 112 R C 2.257 178.703 176.300 0.244 0.000 1.119 112 R CA 1.208 57.423 56.100 0.191 0.000 0.970 112 R CB -0.345 30.074 30.300 0.199 0.000 0.864 112 R HN 0.587 nan 8.270 nan 0.000 0.440 113 W N 1.291 122.676 121.300 0.143 0.000 2.494 113 W HA 0.021 4.680 4.660 -0.001 0.000 0.286 113 W C 1.637 178.232 176.519 0.126 0.000 1.218 113 W CA 0.609 58.059 57.345 0.175 0.000 1.313 113 W CB -0.152 29.460 29.460 0.253 0.000 1.105 113 W HN -0.095 nan 8.180 nan 0.000 0.561 114 L N 0.394 121.771 121.223 0.257 0.000 2.042 114 L HA -0.266 4.074 4.340 -0.001 0.000 0.210 114 L C 2.281 179.103 176.870 -0.079 0.000 1.076 114 L CA 1.589 56.462 54.840 0.055 0.000 0.749 114 L CB -0.827 41.312 42.059 0.134 0.000 0.893 114 L HN 0.039 nan 8.230 nan 0.000 0.432 115 Q N -0.380 119.411 119.800 -0.016 0.000 2.444 115 Q HA -0.120 4.220 4.340 -0.001 0.000 0.206 115 Q C 0.240 176.200 176.000 -0.067 0.000 0.948 115 Q CA 0.076 55.862 55.803 -0.028 0.000 0.946 115 Q CB 0.239 28.987 28.738 0.017 0.000 1.027 115 Q HN 0.273 nan 8.270 nan 0.000 0.513 116 E N 1.102 121.216 120.200 -0.142 0.000 2.586 116 E HA -0.223 4.127 4.350 -0.001 0.000 0.259 116 E C -1.175 175.397 176.600 -0.046 0.000 1.107 116 E CA 0.046 56.347 56.400 -0.164 0.000 0.754 116 E CB -0.564 29.035 29.700 -0.168 0.000 1.335 116 E HN 0.454 nan 8.360 nan 0.000 0.411 117 E N -0.492 119.712 120.200 0.007 0.000 2.392 117 E HA 0.018 4.367 4.350 -0.001 0.000 0.264 117 E C -1.660 174.978 176.600 0.063 0.000 1.024 117 E CA -1.173 55.252 56.400 0.041 0.000 0.903 117 E CB 0.524 30.264 29.700 0.066 0.000 0.963 117 E HN 0.125 nan 8.360 nan 0.000 0.432 118 P HA -0.077 nan 4.420 nan 0.000 0.223 118 P C 1.322 178.667 177.300 0.074 0.000 1.151 118 P CA 0.794 63.930 63.100 0.060 0.000 0.787 118 P CB 0.169 31.894 31.700 0.042 0.000 0.788 119 G N 0.365 109.213 108.800 0.080 0.000 2.450 119 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.220 119 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.220 119 G C 0.835 175.815 174.900 0.133 0.000 1.130 119 G CA 0.639 45.794 45.100 0.092 0.000 0.760 119 G HN 0.480 nan 8.290 nan 0.000 0.557 120 A N -0.413 122.513 122.820 0.178 0.000 2.455 120 A HA 0.447 4.766 4.320 -0.001 0.000 0.244 120 A C -0.124 177.637 177.584 0.294 0.000 1.099 120 A CA -0.484 51.727 52.037 0.290 0.000 0.786 120 A CB 0.046 19.282 19.000 0.392 0.000 1.051 120 A HN 0.312 nan 8.150 nan 0.000 0.508 121 F N 0.571 120.644 119.950 0.205 0.000 2.429 121 F HA 0.305 4.832 4.527 -0.001 0.000 0.348 121 F C 0.668 176.482 175.800 0.024 0.000 1.109 121 F CA -0.327 57.675 58.000 0.004 0.000 1.232 121 F CB 0.539 39.431 39.000 -0.181 0.000 1.157 121 F HN 0.599 nan 8.300 nan 0.000 0.564 122 N N 5.267 123.521 118.700 -0.743 0.000 2.439 122 N HA 0.042 4.782 4.740 -0.001 0.000 0.243 122 N C -0.551 174.708 175.510 -0.419 0.000 1.088 122 N CA -0.171 52.630 53.050 -0.414 0.000 0.940 122 N CB 0.014 38.261 38.487 -0.400 0.000 1.180 122 N HN 0.674 nan 8.380 nan 0.000 0.505 123 W N 1.700 123.114 121.300 0.190 0.000 3.316 123 W HA 0.108 4.767 4.660 -0.001 0.000 0.327 123 W C 2.034 178.652 176.519 0.166 0.000 1.232 123 W CA -0.206 57.284 57.345 0.242 0.000 1.805 123 W CB 0.086 29.602 29.460 0.093 0.000 1.090 123 W HN 0.624 nan 8.180 nan 0.000 0.654 124 S N -0.102 115.649 115.700 0.085 0.000 2.419 124 S HA -0.227 4.243 4.470 -0.001 0.000 0.233 124 S C 1.837 176.228 174.600 -0.347 0.000 1.016 124 S CA 0.949 58.919 58.200 -0.384 0.000 0.974 124 S CB -0.309 62.225 63.200 -1.111 0.000 0.786 124 S HN 0.102 nan 8.310 nan 0.000 0.492 125 M N 0.298 119.805 119.600 -0.155 0.000 2.159 125 M HA 0.007 4.487 4.480 -0.001 0.000 0.263 125 M C 1.923 178.176 176.300 -0.077 0.000 1.063 125 M CA 1.399 56.603 55.300 -0.159 0.000 1.110 125 M CB -1.365 31.108 32.600 -0.211 0.000 1.374 125 M HN 0.388 nan 8.290 nan 0.000 0.411 126 Y N 0.399 120.770 120.300 0.119 0.000 2.184 126 Y HA -0.088 4.461 4.550 -0.001 0.000 0.290 126 Y C 2.799 178.823 175.900 0.206 0.000 1.129 126 Y CA 1.426 59.650 58.100 0.207 0.000 1.144 126 Y CB -0.860 37.808 38.460 0.346 0.000 0.995 126 Y HN 0.217 nan 8.280 nan 0.000 0.513 127 S N 0.049 115.961 115.700 0.354 0.000 2.368 127 S HA -0.357 4.112 4.470 -0.001 0.000 0.226 127 S C 2.022 176.788 174.600 0.277 0.000 1.044 127 S CA 1.897 60.288 58.200 0.318 0.000 1.062 127 S CB -0.571 62.863 63.200 0.391 0.000 0.931 127 S HN 0.480 nan 8.310 nan 0.000 0.440 128 Q N 0.909 120.798 119.800 0.149 0.000 2.084 128 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 128 Q C 1.829 177.923 176.000 0.157 0.000 0.978 128 Q CA 2.060 57.962 55.803 0.165 0.000 0.844 128 Q CB -0.571 28.184 28.738 0.029 0.000 0.898 128 Q HN 0.725 nan 8.270 nan 0.000 0.426 129 H N -0.688 118.416 119.070 0.057 0.000 2.357 129 H HA 0.105 4.661 4.556 -0.001 0.000 0.301 129 H C 1.755 177.130 175.328 0.078 0.000 1.082 129 H CA 1.731 57.804 56.048 0.042 0.000 1.342 129 H CB -0.238 29.518 29.762 -0.011 0.000 1.389 129 H HN 0.415 nan 8.280 nan 0.000 0.511 130 A N -0.366 122.590 122.820 0.226 0.000 1.908 130 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 130 A C 2.636 180.279 177.584 0.098 0.000 1.181 130 A CA 1.664 53.797 52.037 0.161 0.000 0.627 130 A CB -1.232 17.877 19.000 0.181 0.000 0.818 130 A HN 0.628 nan 8.150 nan 0.000 0.445 131 C N -1.577 117.793 119.300 0.116 0.000 2.446 131 C HA -0.031 4.428 4.460 -0.001 0.000 0.277 131 C C 2.510 177.522 174.990 0.036 0.000 1.275 131 C CA 1.002 60.076 59.018 0.094 0.000 1.727 131 C CB -1.414 26.412 27.740 0.144 0.000 2.010 131 C HN 0.674 nan 8.230 nan 0.000 0.486 132 L N 1.998 123.216 121.223 -0.009 0.000 1.989 132 L HA -0.129 4.210 4.340 -0.001 0.000 0.211 132 L C 2.284 179.098 176.870 -0.092 0.000 1.071 132 L CA 2.170 56.959 54.840 -0.085 0.000 0.749 132 L CB -0.657 41.267 42.059 -0.225 0.000 0.890 132 L HN 0.522 nan 8.230 nan 0.000 0.431 133 I N -4.130 116.380 120.570 -0.099 0.000 2.716 133 I HA -0.077 4.093 4.170 -0.001 0.000 0.259 133 I C 1.863 177.970 176.117 -0.017 0.000 1.172 133 I CA 0.872 62.133 61.300 -0.064 0.000 1.478 133 I CB -0.659 37.311 38.000 -0.050 0.000 1.104 133 I HN 0.271 nan 8.210 nan 0.000 0.439 134 E N 1.939 122.143 120.200 0.008 0.000 2.265 134 E HA -0.046 4.304 4.350 -0.001 0.000 0.196 134 E C 1.479 178.090 176.600 0.018 0.000 0.996 134 E CA 0.793 57.209 56.400 0.027 0.000 0.832 134 E CB -0.242 29.488 29.700 0.051 0.000 0.756 134 E HN 0.790 nan 8.360 nan 0.000 0.491 135 G N 1.572 110.376 108.800 0.007 0.000 2.221 135 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.265 135 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.265 135 G C 0.597 175.502 174.900 0.009 0.000 1.041 135 G CA 0.507 45.610 45.100 0.004 0.000 0.807 135 G HN 0.060 nan 8.290 nan 0.000 0.502 136 K N -0.280 120.128 120.400 0.013 0.000 2.414 136 K HA 0.383 4.703 4.320 -0.001 0.000 0.204 136 K C 1.813 178.417 176.600 0.007 0.000 1.026 136 K CA 0.370 56.662 56.287 0.008 0.000 1.108 136 K CB 0.360 32.864 32.500 0.008 0.000 0.855 136 K HN 1.347 nan 8.250 nan 0.000 0.517 137 G N 1.953 110.759 108.800 0.011 0.000 2.175 137 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.265 137 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.265 137 G C 0.142 175.051 174.900 0.015 0.000 0.979 137 G CA 0.817 45.924 45.100 0.011 0.000 0.663 137 G HN 0.462 nan 8.290 nan 0.000 0.533 138 E N 0.278 120.492 120.200 0.022 0.000 2.398 138 E HA 0.394 4.744 4.350 -0.001 0.000 0.263 138 E C 1.211 177.838 176.600 0.044 0.000 1.046 138 E CA -0.174 56.241 56.400 0.024 0.000 0.908 138 E CB 0.319 30.036 29.700 0.030 0.000 0.963 138 E HN 0.700 nan 8.360 nan 0.000 0.431 139 C N 4.482 123.790 119.300 0.014 0.000 2.365 139 C HA 0.440 4.900 4.460 -0.001 0.000 0.349 139 C C 1.705 176.711 174.990 0.027 0.000 1.191 139 C CA -0.815 58.201 59.018 -0.004 0.000 2.114 139 C CB -0.159 27.515 27.740 -0.111 0.000 2.367 139 C HN 1.070 nan 8.230 nan 0.000 0.530 140 W N 1.095 122.434 121.300 0.063 0.000 2.402 140 W HA -0.044 4.616 4.660 -0.001 0.000 0.286 140 W C 1.386 177.963 176.519 0.096 0.000 1.221 140 W CA 1.218 58.620 57.345 0.095 0.000 1.257 140 W CB -1.170 28.364 29.460 0.124 0.000 1.120 140 W HN 0.767 nan 8.180 nan 0.000 0.551 141 Q N 1.252 120.710 119.800 -0.569 0.000 2.181 141 Q HA -0.173 4.167 4.340 -0.001 0.000 0.205 141 Q C 1.667 177.583 176.000 -0.140 0.000 0.980 141 Q CA 2.412 57.938 55.803 -0.461 0.000 0.862 141 Q CB -0.456 27.877 28.738 -0.675 0.000 0.905 141 Q HN 0.189 nan 8.270 nan 0.000 0.429 142 D N -0.260 120.076 120.400 -0.107 0.000 2.162 142 D HA -0.097 4.542 4.640 -0.001 0.000 0.203 142 D C 1.610 177.926 176.300 0.027 0.000 0.967 142 D CA 0.901 54.875 54.000 -0.043 0.000 0.840 142 D CB -0.082 40.690 40.800 -0.047 0.000 0.972 142 D HN 0.137 nan 8.370 nan 0.000 0.482 143 K N 1.201 121.653 120.400 0.087 0.000 2.032 143 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 143 K C 1.767 178.472 176.600 0.176 0.000 1.048 143 K CA 1.345 57.714 56.287 0.136 0.000 0.927 143 K CB 0.061 32.679 32.500 0.196 0.000 0.712 143 K HN 0.058 nan 8.250 nan 0.000 0.441 144 E N -0.173 120.175 120.200 0.248 0.000 2.150 144 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 144 E C 2.213 178.892 176.600 0.133 0.000 0.985 144 E CA 0.768 57.347 56.400 0.299 0.000 0.814 144 E CB -0.037 29.909 29.700 0.411 0.000 0.752 144 E HN 0.292 nan 8.360 nan 0.000 0.466 145 R N 1.036 121.568 120.500 0.054 0.000 2.090 145 R HA -0.137 4.203 4.340 -0.001 0.000 0.228 145 R C 2.368 178.674 176.300 0.009 0.000 1.110 145 R CA 1.220 57.315 56.100 -0.007 0.000 0.973 145 R CB 0.024 30.303 30.300 -0.035 0.000 0.869 145 R HN 0.133 nan 8.270 nan 0.000 0.440 146 Q N 0.251 120.069 119.800 0.029 0.000 2.079 146 Q HA -0.179 4.160 4.340 -0.001 0.000 0.200 146 Q C 2.019 178.050 176.000 0.051 0.000 0.974 146 Q CA 1.305 57.124 55.803 0.026 0.000 0.840 146 Q CB -0.018 28.731 28.738 0.018 0.000 0.898 146 Q HN 0.260 nan 8.270 nan 0.000 0.430 147 L N 1.054 122.337 121.223 0.099 0.000 1.994 147 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 147 L C 2.156 179.113 176.870 0.144 0.000 1.071 147 L CA 1.817 56.739 54.840 0.137 0.000 0.745 147 L CB -0.522 41.680 42.059 0.237 0.000 0.892 147 L HN 0.125 nan 8.230 nan 0.000 0.431 148 R N -0.585 119.991 120.500 0.127 0.000 2.159 148 R HA -0.127 4.213 4.340 -0.001 0.000 0.237 148 R C 2.077 178.395 176.300 0.030 0.000 1.131 148 R CA 1.171 57.301 56.100 0.051 0.000 0.982 148 R CB -0.546 29.690 30.300 -0.108 0.000 0.868 148 R HN 0.544 nan 8.270 nan 0.000 0.453 149 A N 0.836 123.670 122.820 0.023 0.000 1.935 149 A HA -0.043 4.276 4.320 -0.001 0.000 0.214 149 A C 1.934 179.529 177.584 0.019 0.000 1.178 149 A CA 0.642 52.685 52.037 0.011 0.000 0.640 149 A CB -0.020 18.980 19.000 0.000 0.000 0.825 149 A HN 0.167 nan 8.150 nan 0.000 0.447 150 R N -0.578 119.940 120.500 0.030 0.000 2.246 150 R HA 0.121 4.460 4.340 -0.001 0.000 0.199 150 R C -0.207 176.112 176.300 0.033 0.000 0.984 150 R CA 0.120 56.239 56.100 0.032 0.000 1.015 150 R CB 0.011 30.333 30.300 0.037 0.000 0.930 150 R HN 0.259 nan 8.270 nan 0.000 0.475 151 V N 3.488 123.425 119.914 0.039 0.000 2.393 151 V HA -0.023 4.096 4.120 -0.001 0.000 0.257 151 V C 0.881 176.991 176.094 0.026 0.000 1.040 151 V CA 0.624 62.943 62.300 0.032 0.000 1.097 151 V CB 0.621 32.478 31.823 0.056 0.000 1.101 151 V HN 0.115 nan 8.190 nan 0.000 0.479 152 K N 4.954 125.364 120.400 0.017 0.000 2.487 152 K HA 0.142 4.461 4.320 -0.001 0.000 0.192 152 K C 0.657 177.263 176.600 0.009 0.000 1.027 152 K CA 0.312 56.607 56.287 0.014 0.000 1.054 152 K CB -0.036 32.472 32.500 0.013 0.000 0.824 152 K HN 0.875 nan 8.250 nan 0.000 0.510 153 R N -2.680 117.825 120.500 0.007 0.000 3.062 153 R HA 0.276 4.616 4.340 -0.001 0.000 0.279 153 R C -1.729 174.569 176.300 -0.004 0.000 1.003 153 R CA -0.720 55.381 56.100 0.002 0.000 0.872 153 R CB 0.546 30.844 30.300 -0.003 0.000 1.280 153 R HN -0.215 nan 8.270 nan 0.000 0.516 154 V N 3.074 122.985 119.914 -0.004 0.000 2.409 154 V HA 0.459 4.578 4.120 -0.001 0.000 0.290 154 V C -0.238 175.843 176.094 -0.021 0.000 1.017 154 V CA -0.637 61.655 62.300 -0.013 0.000 0.841 154 V CB 1.423 33.247 31.823 0.001 0.000 1.003 154 V HN 0.515 nan 8.190 nan 0.000 0.426 155 L N 5.814 127.018 121.223 -0.032 0.000 2.322 155 L HA 0.637 4.976 4.340 -0.001 0.000 0.269 155 L C -2.511 174.330 176.870 -0.047 0.000 1.012 155 L CA -2.145 52.673 54.840 -0.036 0.000 0.815 155 L CB 2.688 44.727 42.059 -0.033 0.000 1.295 155 L HN 0.355 nan 8.230 nan 0.000 0.438 156 P HA 0.314 nan 4.420 nan 0.000 0.271 156 P C -1.030 176.242 177.300 -0.046 0.000 1.216 156 P CA 0.056 63.111 63.100 -0.074 0.000 0.776 156 P CB 1.010 32.656 31.700 -0.091 0.000 0.881 157 I N 1.679 122.237 120.570 -0.020 0.000 2.722 157 I HA 0.429 4.598 4.170 -0.001 0.000 0.292 157 I C -1.821 174.375 176.117 0.133 0.000 1.267 157 I CA -0.619 60.692 61.300 0.019 0.000 1.036 157 I CB 2.358 40.346 38.000 -0.019 0.000 1.281 157 I HN 0.169 nan 8.210 nan 0.000 0.423 158 D N 5.695 126.160 120.400 0.108 0.000 2.476 158 D HA 0.236 4.875 4.640 -0.001 0.000 0.251 158 D C 0.703 176.982 176.300 -0.034 0.000 1.291 158 D CA -0.508 53.562 54.000 0.117 0.000 0.939 158 D CB 1.867 42.825 40.800 0.264 0.000 1.221 158 D HN 0.335 nan 8.370 nan 0.000 0.567 159 V N 2.102 121.907 119.914 -0.181 0.000 2.720 159 V HA -0.148 3.972 4.120 -0.001 0.000 0.256 159 V C 1.470 177.566 176.094 0.004 0.000 1.082 159 V CA 1.490 63.698 62.300 -0.154 0.000 1.101 159 V CB -1.213 30.452 31.823 -0.263 0.000 0.693 159 V HN 0.562 nan 8.190 nan 0.000 0.479 160 H N -0.354 118.780 119.070 0.107 0.000 2.462 160 H HA 0.110 4.666 4.556 -0.001 0.000 0.292 160 H C 0.981 176.355 175.328 0.078 0.000 1.049 160 H CA 0.525 56.680 56.048 0.179 0.000 1.334 160 H CB 0.028 29.833 29.762 0.071 0.000 1.404 160 H HN 0.429 nan 8.280 nan 0.000 0.544 161 Q N 1.195 121.023 119.800 0.047 0.000 2.364 161 Q HA -0.003 4.336 4.340 -0.001 0.000 0.267 161 Q C -1.688 174.030 176.000 -0.469 0.000 0.999 161 Q CA -1.527 54.196 55.803 -0.133 0.000 0.886 161 Q CB 0.550 29.259 28.738 -0.049 0.000 1.243 161 Q HN 0.237 nan 8.270 nan 0.000 0.415 162 P HA -0.144 nan 4.420 nan 0.000 0.219 162 P C -0.341 176.805 177.300 -0.257 0.000 1.146 162 P CA 1.432 64.206 63.100 -0.543 0.000 0.808 162 P CB 0.398 31.948 31.700 -0.250 0.000 0.779 163 Q N -0.954 118.748 119.800 -0.163 0.000 2.523 163 Q HA 0.220 4.560 4.340 -0.001 0.000 0.251 163 Q C -2.112 173.849 176.000 -0.065 0.000 1.033 163 Q CA -1.882 53.871 55.803 -0.083 0.000 0.746 163 Q CB 1.290 29.994 28.738 -0.055 0.000 1.189 163 Q HN 0.091 nan 8.270 nan 0.000 0.508 164 P HA -0.120 nan 4.420 nan 0.000 0.225 164 P C 0.503 177.792 177.300 -0.019 0.000 1.148 164 P CA 1.056 64.139 63.100 -0.028 0.000 0.779 164 P CB 0.380 32.072 31.700 -0.013 0.000 0.780 165 L N -2.835 118.374 121.223 -0.023 0.000 2.693 165 L HA 0.358 4.697 4.340 -0.001 0.000 0.235 165 L C 0.799 177.656 176.870 -0.022 0.000 1.127 165 L CA -0.021 54.806 54.840 -0.022 0.000 0.914 165 L CB -0.423 41.623 42.059 -0.022 0.000 1.193 165 L HN 0.058 nan 8.230 nan 0.000 0.502 166 G N 0.735 109.521 108.800 -0.023 0.000 2.705 166 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.686 166 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.686 166 G C -0.158 174.729 174.900 -0.021 0.000 1.285 166 G CA -0.514 44.573 45.100 -0.022 0.000 0.800 166 G HN 0.336 nan 8.290 nan 0.000 0.611 167 A N 0.336 123.144 122.820 -0.020 0.000 2.425 167 A HA 0.765 5.084 4.320 -0.001 0.000 0.242 167 A C 2.057 179.633 177.584 -0.014 0.000 1.077 167 A CA 1.651 53.678 52.037 -0.017 0.000 0.781 167 A CB 0.092 19.082 19.000 -0.016 0.000 1.020 167 A HN 2.943 nan 8.150 nan 0.000 0.494 168 G N 0.824 109.616 108.800 -0.012 0.000 2.258 168 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.274 168 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.274 168 G C 0.617 175.510 174.900 -0.010 0.000 1.021 168 G CA 1.146 46.240 45.100 -0.010 0.000 0.798 168 G HN 2.216 nan 8.290 nan 0.000 0.507 169 S N -0.320 115.373 115.700 -0.012 0.000 2.572 169 S HA 0.440 4.909 4.470 -0.001 0.000 0.267 169 S C -0.036 174.558 174.600 -0.010 0.000 1.361 169 S CA -0.026 58.166 58.200 -0.013 0.000 1.009 169 S CB 1.260 64.451 63.200 -0.015 0.000 0.888 169 S HN 0.086 nan 8.310 nan 0.000 0.553 170 P HA 0.165 nan 4.420 nan 0.000 0.215 170 P C 0.457 177.754 177.300 -0.006 0.000 1.157 170 P CA 1.080 64.175 63.100 -0.008 0.000 0.859 170 P CB -0.580 31.115 31.700 -0.009 0.000 0.786 171 A N 1.388 124.203 122.820 -0.009 0.000 2.608 171 A HA 0.068 4.387 4.320 -0.001 0.000 0.239 171 A C -1.964 175.619 177.584 -0.001 0.000 1.018 171 A CA -0.351 51.682 52.037 -0.007 0.000 0.766 171 A CB -1.355 17.637 19.000 -0.013 0.000 0.928 171 A HN 0.132 nan 8.150 nan 0.000 0.512 172 P HA 0.282 nan 4.420 nan 0.000 0.264 172 P C -0.810 176.498 177.300 0.012 0.000 1.236 172 P CA 0.527 63.634 63.100 0.012 0.000 0.811 172 P CB 0.181 31.894 31.700 0.021 0.000 0.840 173 L N 5.661 126.889 121.223 0.009 0.000 2.333 173 L HA 0.620 4.959 4.340 -0.001 0.000 0.269 173 L C -1.611 175.266 176.870 0.012 0.000 1.010 173 L CA -2.049 52.797 54.840 0.009 0.000 0.818 173 L CB 1.659 43.720 42.059 0.002 0.000 1.306 173 L HN 0.239 nan 8.230 nan 0.000 0.430 174 P HA 0.404 nan 4.420 nan 0.000 0.286 174 P C -0.910 176.408 177.300 0.030 0.000 1.261 174 P CA -0.449 62.660 63.100 0.016 0.000 0.821 174 P CB 1.685 33.392 31.700 0.012 0.000 1.013 175 A N 1.727 124.564 122.820 0.028 0.000 2.366 175 A HA 0.135 4.454 4.320 -0.001 0.000 0.249 175 A C 1.067 178.698 177.584 0.078 0.000 1.084 175 A CA -0.297 51.765 52.037 0.042 0.000 0.794 175 A CB -0.045 18.958 19.000 0.005 0.000 1.034 175 A HN 0.606 nan 8.150 nan 0.000 0.491 176 D N 0.029 120.511 120.400 0.137 0.000 2.277 176 D HA 0.239 4.878 4.640 -0.001 0.000 0.208 176 D C 0.682 177.123 176.300 0.236 0.000 0.962 176 D CA 1.737 55.873 54.000 0.228 0.000 0.865 176 D CB 0.145 41.171 40.800 0.375 0.000 0.939 176 D HN 0.674 nan 8.370 nan 0.000 0.510 177 A N -0.028 122.841 122.820 0.081 0.000 2.594 177 A HA 0.702 5.021 4.320 -0.001 0.000 0.291 177 A C -1.570 175.967 177.584 -0.078 0.000 1.105 177 A CA -0.599 51.447 52.037 0.016 0.000 0.694 177 A CB 1.424 20.345 19.000 -0.132 0.000 1.291 177 A HN 0.044 nan 8.150 nan 0.000 0.410 178 L N 0.575 121.779 121.223 -0.032 0.000 2.422 178 L HA 0.691 5.031 4.340 -0.001 0.000 0.264 178 L C -1.158 175.668 176.870 -0.073 0.000 0.984 178 L CA -0.994 53.809 54.840 -0.061 0.000 0.819 178 L CB 2.213 44.263 42.059 -0.015 0.000 1.330 178 L HN 0.494 nan 8.230 nan 0.000 0.410 179 V N 1.120 120.973 119.914 -0.103 0.000 2.680 179 V HA 0.687 4.807 4.120 -0.001 0.000 0.309 179 V C -0.469 175.552 176.094 -0.120 0.000 1.052 179 V CA -0.450 61.788 62.300 -0.102 0.000 0.908 179 V CB 2.043 33.803 31.823 -0.105 0.000 1.001 179 V HN 0.769 nan 8.190 nan 0.000 0.431 180 S N 2.295 117.919 115.700 -0.127 0.000 2.562 180 S HA 0.809 5.279 4.470 -0.001 0.000 0.274 180 S C -1.072 173.436 174.600 -0.153 0.000 1.160 180 S CA 0.065 58.187 58.200 -0.130 0.000 0.933 180 S CB 1.533 64.662 63.200 -0.118 0.000 1.100 180 S HN 1.330 nan 8.310 nan 0.000 0.468 181 A N 2.968 125.712 122.820 -0.127 0.000 2.357 181 A HA 0.759 5.079 4.320 -0.001 0.000 0.295 181 A C -0.291 177.300 177.584 0.011 0.000 1.121 181 A CA -0.531 51.403 52.037 -0.170 0.000 0.742 181 A CB -0.262 18.719 19.000 -0.031 0.000 1.181 181 A HN 1.428 nan 8.150 nan 0.000 0.454 182 F N 0.326 120.280 119.950 0.007 0.000 3.091 182 F HA -0.302 4.224 4.527 -0.001 0.000 0.288 182 F C 1.448 177.269 175.800 0.035 0.000 0.907 182 F CA 0.846 58.866 58.000 0.033 0.000 1.028 182 F CB -1.689 37.354 39.000 0.071 0.000 1.022 182 F HN 0.708 nan 8.300 nan 0.000 0.665 183 C N -0.218 119.147 119.300 0.108 0.000 2.654 183 C HA 0.195 4.654 4.460 -0.001 0.000 0.288 183 C C 2.554 177.573 174.990 0.049 0.000 1.578 183 C CA 0.837 59.880 59.018 0.042 0.000 1.941 183 C CB -1.007 26.701 27.740 -0.054 0.000 1.856 183 C HN 0.513 nan 8.230 nan 0.000 0.706 184 L N 2.318 123.544 121.223 0.004 0.000 2.013 184 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 184 L C 2.821 179.823 176.870 0.220 0.000 1.073 184 L CA 2.425 57.234 54.840 -0.052 0.000 0.753 184 L CB -1.043 40.781 42.059 -0.391 0.000 0.890 184 L HN 0.626 nan 8.230 nan 0.000 0.432 185 E N 1.018 121.476 120.200 0.430 0.000 2.274 185 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 185 E C 1.882 178.688 176.600 0.344 0.000 0.996 185 E CA 1.246 57.944 56.400 0.496 0.000 0.840 185 E CB -0.023 29.934 29.700 0.428 0.000 0.772 185 E HN 0.434 nan 8.360 nan 0.000 0.491 186 A N 1.438 124.444 122.820 0.309 0.000 2.169 186 A HA 0.107 4.426 4.320 -0.001 0.000 0.212 186 A C 2.032 179.869 177.584 0.421 0.000 1.153 186 A CA 0.864 53.126 52.037 0.376 0.000 0.756 186 A CB -0.002 19.216 19.000 0.364 0.000 0.813 186 A HN 0.278 nan 8.150 nan 0.000 0.471 187 V N -4.155 115.930 119.914 0.285 0.000 3.346 187 V HA 0.378 4.497 4.120 -0.001 0.000 0.309 187 V C 0.108 176.393 176.094 0.318 0.000 1.457 187 V CA -0.005 62.451 62.300 0.260 0.000 1.069 187 V CB -0.087 31.724 31.823 -0.020 0.000 0.944 187 V HN 0.123 nan 8.190 nan 0.000 0.449 188 S N 2.374 118.256 115.700 0.303 0.000 2.451 188 S HA 0.605 5.075 4.470 -0.001 0.000 0.301 188 S C -1.922 172.804 174.600 0.210 0.000 1.116 188 S CA -0.663 57.713 58.200 0.293 0.000 1.093 188 S CB 2.046 65.449 63.200 0.337 0.000 1.017 188 S HN 0.266 nan 8.310 nan 0.000 0.482 189 P HA 0.053 nan 4.420 nan 0.000 0.217 189 P C -0.292 177.063 177.300 0.091 0.000 1.154 189 P CA 0.961 64.119 63.100 0.097 0.000 0.841 189 P CB 0.080 31.808 31.700 0.048 0.000 0.788 190 D N -3.135 117.320 120.400 0.092 0.000 2.610 190 D HA 0.125 4.764 4.640 -0.001 0.000 0.271 190 D C 0.530 176.888 176.300 0.098 0.000 1.174 190 D CA -0.834 53.209 54.000 0.072 0.000 0.949 190 D CB -0.047 40.780 40.800 0.045 0.000 1.430 190 D HN -0.288 nan 8.370 nan 0.000 0.467 191 L N 0.568 121.821 121.223 0.051 0.000 2.127 191 L HA 0.039 4.379 4.340 -0.001 0.000 0.211 191 L C 2.044 178.988 176.870 0.124 0.000 1.089 191 L CA 2.486 57.352 54.840 0.045 0.000 0.757 191 L CB -1.159 40.883 42.059 -0.029 0.000 0.899 191 L HN 0.670 nan 8.230 nan 0.000 0.434 192 A N -2.107 120.763 122.820 0.084 0.000 1.929 192 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 192 A C 2.507 180.141 177.584 0.082 0.000 1.176 192 A CA 1.611 53.691 52.037 0.072 0.000 0.628 192 A CB -0.915 18.110 19.000 0.041 0.000 0.816 192 A HN 0.476 nan 8.150 nan 0.000 0.444 193 S N -1.357 114.401 115.700 0.097 0.000 2.368 193 S HA -0.166 4.304 4.470 -0.001 0.000 0.225 193 S C 1.765 176.450 174.600 0.142 0.000 1.030 193 S CA 1.572 59.831 58.200 0.099 0.000 0.999 193 S CB -0.545 62.707 63.200 0.087 0.000 0.844 193 S HN 0.583 nan 8.310 nan 0.000 0.459 194 F N 2.210 122.179 119.950 0.032 0.000 2.095 194 F HA -0.179 4.348 4.527 -0.001 0.000 0.298 194 F C 2.488 178.273 175.800 -0.026 0.000 1.104 194 F CA 2.361 60.373 58.000 0.020 0.000 1.232 194 F CB -0.713 38.297 39.000 0.015 0.000 0.987 194 F HN 0.308 nan 8.300 nan 0.000 0.475 195 Q N 0.633 120.563 119.800 0.217 0.000 2.079 195 Q HA -0.161 4.178 4.340 -0.001 0.000 0.200 195 Q C 2.276 178.217 176.000 -0.098 0.000 0.974 195 Q CA 1.759 57.617 55.803 0.091 0.000 0.840 195 Q CB -0.307 28.503 28.738 0.120 0.000 0.898 195 Q HN 0.392 nan 8.270 nan 0.000 0.430 196 R N -0.281 120.144 120.500 -0.126 0.000 2.081 196 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 196 R C 2.318 178.211 176.300 -0.678 0.000 1.131 196 R CA 1.167 57.072 56.100 -0.325 0.000 0.960 196 R CB -0.594 29.584 30.300 -0.203 0.000 0.856 196 R HN 0.386 nan 8.270 nan 0.000 0.436 197 A N 1.407 123.978 122.820 -0.415 0.000 1.940 197 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 197 A C 2.082 179.470 177.584 -0.326 0.000 1.176 197 A CA 1.161 52.989 52.037 -0.349 0.000 0.631 197 A CB -0.470 18.385 19.000 -0.242 0.000 0.814 197 A HN 0.224 nan 8.150 nan 0.000 0.446 198 L N 0.343 121.349 121.223 -0.362 0.000 1.994 198 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 198 L C 1.693 178.496 176.870 -0.112 0.000 1.071 198 L CA 2.547 57.237 54.840 -0.251 0.000 0.745 198 L CB -0.909 40.990 42.059 -0.267 0.000 0.892 198 L HN 0.372 nan 8.230 nan 0.000 0.431 199 D N -1.035 119.279 120.400 -0.144 0.000 2.133 199 D HA -0.244 4.396 4.640 -0.001 0.000 0.195 199 D C 1.993 178.310 176.300 0.028 0.000 0.997 199 D CA 2.008 55.973 54.000 -0.058 0.000 0.840 199 D CB -0.345 40.409 40.800 -0.077 0.000 0.947 199 D HN 0.619 nan 8.370 nan 0.000 0.452 200 H N 0.503 119.559 119.070 -0.022 0.000 2.321 200 H HA -0.051 4.505 4.556 -0.001 0.000 0.300 200 H C 2.429 177.740 175.328 -0.028 0.000 1.087 200 H CA 1.098 57.132 56.048 -0.024 0.000 1.319 200 H CB -0.103 29.642 29.762 -0.029 0.000 1.379 200 H HN 0.243 nan 8.280 nan 0.000 0.501 201 I N -0.955 119.666 120.570 0.085 0.000 2.676 201 I HA -0.090 4.079 4.170 -0.001 0.000 0.259 201 I C 1.599 177.743 176.117 0.045 0.000 1.194 201 I CA 1.122 62.442 61.300 0.034 0.000 1.473 201 I CB -0.250 37.740 38.000 -0.016 0.000 1.096 201 I HN 0.030 nan 8.210 nan 0.000 0.443 202 T N 1.486 116.078 114.554 0.065 0.000 2.881 202 T HA -0.144 4.206 4.350 -0.001 0.000 0.270 202 T C 1.981 176.687 174.700 0.010 0.000 1.068 202 T CA 2.137 64.278 62.100 0.069 0.000 1.131 202 T CB -0.567 68.335 68.868 0.056 0.000 0.871 202 T HN 0.722 nan 8.240 nan 0.000 0.479 203 T N 0.937 115.503 114.554 0.019 0.000 2.962 203 T HA 0.039 4.388 4.350 -0.001 0.000 0.270 203 T C 1.823 176.524 174.700 0.002 0.000 1.088 203 T CA 0.703 62.807 62.100 0.006 0.000 1.127 203 T CB -0.626 68.252 68.868 0.016 0.000 0.883 203 T HN 0.363 nan 8.240 nan 0.000 0.493 204 L N -0.428 120.801 121.223 0.010 0.000 2.395 204 L HA 0.353 4.693 4.340 -0.001 0.000 0.218 204 L C 0.814 177.690 176.870 0.009 0.000 1.130 204 L CA -0.117 54.726 54.840 0.005 0.000 0.826 204 L CB -0.339 41.721 42.059 0.001 0.000 0.941 204 L HN 0.253 nan 8.230 nan 0.000 0.451 205 L N 1.302 122.533 121.223 0.013 0.000 2.289 205 L HA 0.319 4.658 4.340 -0.001 0.000 0.285 205 L C 0.526 177.395 176.870 -0.002 0.000 1.049 205 L CA -0.443 54.410 54.840 0.022 0.000 0.804 205 L CB 0.999 43.088 42.059 0.051 0.000 1.195 205 L HN 0.176 nan 8.230 nan 0.000 0.428 206 R N 4.657 125.165 120.500 0.014 0.000 2.582 206 R HA 0.520 4.859 4.340 -0.001 0.000 0.271 206 R C -2.451 173.834 176.300 -0.025 0.000 1.078 206 R CA -1.464 54.637 56.100 0.001 0.000 1.127 206 R CB -0.431 29.885 30.300 0.027 0.000 1.038 206 R HN 0.410 nan 8.270 nan 0.000 0.500 207 P HA 0.058 nan 4.420 nan 0.000 0.268 207 P C 0.404 177.672 177.300 -0.053 0.000 1.205 207 P CA 0.983 64.041 63.100 -0.070 0.000 0.771 207 P CB 0.945 32.611 31.700 -0.057 0.000 0.858 208 G N 1.511 110.259 108.800 -0.087 0.000 2.205 208 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.261 208 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.261 208 G C 0.666 175.492 174.900 -0.123 0.000 0.980 208 G CA -0.010 45.037 45.100 -0.087 0.000 0.632 208 G HN 0.895 nan 8.290 nan 0.000 0.533 209 G N -0.836 107.921 108.800 -0.071 0.000 2.616 209 G HA2 0.529 4.489 3.960 -0.001 0.000 0.268 209 G HA3 0.529 4.489 3.960 -0.001 0.000 0.268 209 G C -0.402 174.444 174.900 -0.089 0.000 1.213 209 G CA -0.316 44.790 45.100 0.010 0.000 0.926 209 G HN 0.476 nan 8.290 nan 0.000 0.523 210 H N -0.638 118.566 119.070 0.223 0.000 2.495 210 H HA 0.377 4.932 4.556 -0.001 0.000 0.348 210 H C -0.995 174.458 175.328 0.207 0.000 1.113 210 H CA -0.552 55.667 56.048 0.284 0.000 1.195 210 H CB 2.343 32.337 29.762 0.388 0.000 1.521 210 H HN 0.294 nan 8.280 nan 0.000 0.509 211 L N 4.100 125.494 121.223 0.286 0.000 2.313 211 L HA 0.358 4.698 4.340 -0.001 0.000 0.283 211 L C -1.307 175.572 176.870 0.016 0.000 1.013 211 L CA -0.456 54.435 54.840 0.086 0.000 0.816 211 L CB 0.912 42.919 42.059 -0.086 0.000 1.236 211 L HN 0.475 nan 8.230 nan 0.000 0.419 212 L N 6.437 127.622 121.223 -0.063 0.000 2.294 212 L HA 0.476 4.816 4.340 -0.001 0.000 0.283 212 L C -0.998 175.753 176.870 -0.198 0.000 1.015 212 L CA -0.635 54.097 54.840 -0.179 0.000 0.831 212 L CB 1.523 43.491 42.059 -0.152 0.000 1.217 212 L HN 0.520 nan 8.230 nan 0.000 0.420 213 L N 5.354 126.407 121.223 -0.283 0.000 2.333 213 L HA 0.650 4.989 4.340 -0.001 0.000 0.280 213 L C -0.633 176.089 176.870 -0.246 0.000 1.004 213 L CA -0.018 54.715 54.840 -0.178 0.000 0.820 213 L CB 1.653 43.684 42.059 -0.048 0.000 1.247 213 L HN 0.375 nan 8.230 nan 0.000 0.416 214 I N 3.920 124.260 120.570 -0.382 0.000 2.646 214 I HA 0.893 5.063 4.170 -0.001 0.000 0.299 214 I C 0.272 175.629 176.117 -1.267 0.000 1.036 214 I CA -0.555 60.306 61.300 -0.731 0.000 1.074 214 I CB 2.131 39.867 38.000 -0.441 0.000 1.258 214 I HN 0.723 nan 8.210 nan 0.000 0.430 215 G N 2.666 110.326 108.800 -1.901 0.000 2.495 215 G HA2 0.656 4.615 3.960 -0.001 0.000 0.294 215 G HA3 0.656 4.615 3.960 -0.001 0.000 0.294 215 G C -1.997 172.623 174.900 -0.467 0.000 1.397 215 G CA -0.506 43.859 45.100 -1.226 0.000 0.790 215 G HN 0.758 nan 8.290 nan 0.000 0.486 216 A N -0.377 122.598 122.820 0.259 0.000 2.309 216 A HA 0.773 5.093 4.320 -0.001 0.000 0.298 216 A C -0.153 177.624 177.584 0.323 0.000 1.165 216 A CA -0.383 51.853 52.037 0.331 0.000 0.821 216 A CB 0.489 19.646 19.000 0.260 0.000 1.102 216 A HN 0.684 nan 8.150 nan 0.000 0.500 217 L N 1.929 123.298 121.223 0.242 0.000 2.289 217 L HA 0.362 4.701 4.340 -0.001 0.000 0.285 217 L C 0.043 176.950 176.870 0.061 0.000 1.049 217 L CA -0.450 54.488 54.840 0.164 0.000 0.804 217 L CB 0.889 43.034 42.059 0.144 0.000 1.195 217 L HN 0.800 nan 8.230 nan 0.000 0.428 218 E N 1.394 121.608 120.200 0.024 0.000 2.297 218 E HA -0.243 4.107 4.350 -0.001 0.000 0.228 218 E C -0.277 176.316 176.600 -0.012 0.000 1.213 218 E CA 0.816 57.214 56.400 -0.004 0.000 0.712 218 E CB -1.042 28.649 29.700 -0.015 0.000 1.202 218 E HN 0.733 nan 8.360 nan 0.000 0.376 219 E N -0.218 119.985 120.200 0.004 0.000 2.212 219 E HA 0.461 4.810 4.350 -0.001 0.000 0.268 219 E C 0.634 177.244 176.600 0.017 0.000 0.902 219 E CA 0.214 56.595 56.400 -0.032 0.000 0.779 219 E CB 1.062 30.746 29.700 -0.026 0.000 1.172 219 E HN 0.050 nan 8.360 nan 0.000 0.409 220 S N 3.918 119.617 115.700 -0.002 0.000 2.554 220 S HA 0.221 4.691 4.470 -0.001 0.000 0.227 220 S C 0.085 174.846 174.600 0.269 0.000 1.050 220 S CA -0.677 57.602 58.200 0.133 0.000 0.927 220 S CB 0.034 63.341 63.200 0.178 0.000 0.859 220 S HN 0.650 nan 8.310 nan 0.000 0.494 221 W N 0.428 121.812 121.300 0.140 0.000 3.074 221 W HA 0.696 5.355 4.660 -0.001 0.000 0.332 221 W C -1.886 174.790 176.519 0.262 0.000 1.253 221 W CA -1.635 55.803 57.345 0.155 0.000 1.180 221 W CB 0.363 29.858 29.460 0.059 0.000 1.445 221 W HN 0.185 nan 8.180 nan 0.000 0.573 222 Y N -0.360 120.190 120.300 0.416 0.000 2.670 222 Y HA 0.772 5.322 4.550 -0.001 0.000 0.334 222 Y C -1.760 174.373 175.900 0.387 0.000 1.185 222 Y CA -1.811 56.472 58.100 0.305 0.000 1.053 222 Y CB 1.257 39.767 38.460 0.083 0.000 1.298 222 Y HN 0.362 nan 8.280 nan 0.000 0.459 223 L N 2.401 123.799 121.223 0.292 0.000 2.317 223 L HA 0.844 5.184 4.340 -0.001 0.000 0.281 223 L C -0.172 176.706 176.870 0.013 0.000 1.024 223 L CA -1.132 53.755 54.840 0.078 0.000 0.810 223 L CB 1.973 44.114 42.059 0.138 0.000 1.240 223 L HN 0.938 nan 8.230 nan 0.000 0.427 224 A N 2.337 125.063 122.820 -0.157 0.000 3.129 224 A HA 0.684 5.003 4.320 -0.001 0.000 0.282 224 A C 0.538 177.972 177.584 -0.248 0.000 0.948 224 A CA 0.180 52.049 52.037 -0.280 0.000 1.027 224 A CB 0.161 18.715 19.000 -0.744 0.000 1.123 224 A HN 1.045 nan 8.150 nan 0.000 0.485 225 G N 0.346 109.070 108.800 -0.126 0.000 2.848 225 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.246 225 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.246 225 G C 0.740 175.596 174.900 -0.074 0.000 1.374 225 G CA 0.267 45.315 45.100 -0.087 0.000 0.982 225 G HN 0.247 nan 8.290 nan 0.000 0.563 226 E N 1.401 121.561 120.200 -0.067 0.000 2.158 226 E HA 0.251 4.600 4.350 -0.001 0.000 0.191 226 E C 1.828 178.378 176.600 -0.083 0.000 0.982 226 E CA 0.967 57.330 56.400 -0.061 0.000 0.823 226 E CB -0.442 29.234 29.700 -0.040 0.000 0.766 226 E HN 1.108 nan 8.360 nan 0.000 0.468 227 A N 2.329 125.088 122.820 -0.101 0.000 2.476 227 A HA 0.103 4.422 4.320 -0.001 0.000 0.275 227 A C 0.356 177.833 177.584 -0.178 0.000 1.133 227 A CA 0.089 52.046 52.037 -0.134 0.000 0.797 227 A CB -0.467 18.452 19.000 -0.136 0.000 1.081 227 A HN 0.032 nan 8.150 nan 0.000 0.510 228 R N 3.547 123.950 120.500 -0.161 0.000 2.215 228 R HA 0.544 4.883 4.340 -0.001 0.000 0.337 228 R C -1.219 174.990 176.300 -0.152 0.000 1.010 228 R CA -0.356 55.653 56.100 -0.151 0.000 0.871 228 R CB 0.155 30.346 30.300 -0.180 0.000 1.134 228 R HN 0.658 nan 8.270 nan 0.000 0.477 229 L N 2.377 123.470 121.223 -0.216 0.000 2.375 229 L HA 0.461 4.801 4.340 -0.001 0.000 0.268 229 L C 0.233 177.135 176.870 0.052 0.000 1.058 229 L CA -0.715 53.988 54.840 -0.229 0.000 0.803 229 L CB 2.080 43.784 42.059 -0.591 0.000 1.212 229 L HN 0.508 nan 8.230 nan 0.000 0.451 230 T N 1.694 116.300 114.554 0.086 0.000 2.743 230 T HA 0.497 4.847 4.350 -0.001 0.000 0.292 230 T C -0.363 174.481 174.700 0.239 0.000 0.972 230 T CA -0.333 61.871 62.100 0.174 0.000 0.967 230 T CB 0.788 69.724 68.868 0.113 0.000 0.926 230 T HN 0.218 nan 8.240 nan 0.000 0.459 231 V N 4.177 124.251 119.914 0.266 0.000 2.513 231 V HA 0.425 4.545 4.120 -0.001 0.000 0.299 231 V C 0.326 176.526 176.094 0.177 0.000 1.035 231 V CA -1.019 61.434 62.300 0.255 0.000 0.889 231 V CB 1.911 33.891 31.823 0.261 0.000 0.988 231 V HN 0.641 nan 8.190 nan 0.000 0.440 232 V N 7.730 127.740 119.914 0.159 0.000 2.439 232 V HA 0.324 4.444 4.120 -0.001 0.000 0.271 232 V C -1.899 174.223 176.094 0.048 0.000 1.040 232 V CA -1.474 60.882 62.300 0.093 0.000 1.002 232 V CB 1.219 33.091 31.823 0.081 0.000 1.000 232 V HN 0.835 nan 8.190 nan 0.000 0.477 233 P HA 0.233 nan 4.420 nan 0.000 0.271 233 P C -0.650 176.612 177.300 -0.064 0.000 1.220 233 P CA 0.259 63.359 63.100 0.000 0.000 0.768 233 P CB 1.231 32.935 31.700 0.006 0.000 0.848 234 V N 0.409 120.268 119.914 -0.091 0.000 3.126 234 V HA 0.863 4.983 4.120 -0.001 0.000 0.314 234 V C -0.075 175.932 176.094 -0.145 0.000 1.138 234 V CA -1.034 61.150 62.300 -0.193 0.000 1.034 234 V CB 1.656 33.247 31.823 -0.387 0.000 1.075 234 V HN 0.677 nan 8.190 nan 0.000 0.442 235 S N -0.777 114.813 115.700 -0.184 0.000 2.677 235 S HA 0.509 4.979 4.470 -0.001 0.000 0.304 235 S C 0.691 175.177 174.600 -0.191 0.000 1.108 235 S CA 0.071 58.191 58.200 -0.134 0.000 0.944 235 S CB 1.851 64.990 63.200 -0.101 0.000 1.127 235 S HN 0.976 nan 8.310 nan 0.000 0.511 236 E N 0.436 120.560 120.200 -0.127 0.000 2.070 236 E HA -0.227 4.123 4.350 -0.001 0.000 0.197 236 E C 1.353 177.859 176.600 -0.156 0.000 1.004 236 E CA 1.659 57.976 56.400 -0.138 0.000 0.805 236 E CB -0.094 29.583 29.700 -0.038 0.000 0.744 236 E HN 0.668 nan 8.360 nan 0.000 0.451 237 E N 0.671 120.804 120.200 -0.111 0.000 2.058 237 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 237 E C 1.958 178.486 176.600 -0.121 0.000 0.997 237 E CA 1.119 57.462 56.400 -0.095 0.000 0.801 237 E CB -0.312 29.348 29.700 -0.067 0.000 0.746 237 E HN 0.428 nan 8.360 nan 0.000 0.450 238 E N 0.310 120.416 120.200 -0.157 0.000 2.085 238 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 238 E C 2.189 178.655 176.600 -0.223 0.000 0.994 238 E CA 1.346 57.633 56.400 -0.188 0.000 0.801 238 E CB -0.016 29.539 29.700 -0.241 0.000 0.743 238 E HN 0.047 nan 8.360 nan 0.000 0.453 239 V N 0.972 120.701 119.914 -0.309 0.000 2.307 239 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 239 V C 2.412 178.402 176.094 -0.173 0.000 1.045 239 V CA 1.819 63.926 62.300 -0.321 0.000 1.024 239 V CB -0.524 30.906 31.823 -0.654 0.000 0.651 239 V HN 0.203 nan 8.190 nan 0.000 0.449 240 R N 0.152 120.559 120.500 -0.155 0.000 2.080 240 R HA -0.266 4.073 4.340 -0.001 0.000 0.236 240 R C 2.403 178.670 176.300 -0.055 0.000 1.137 240 R CA 2.293 58.338 56.100 -0.091 0.000 0.943 240 R CB -0.276 29.982 30.300 -0.070 0.000 0.846 240 R HN 0.549 nan 8.270 nan 0.000 0.431 241 E N 0.415 120.583 120.200 -0.054 0.000 2.058 241 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 241 E C 1.703 178.304 176.600 0.002 0.000 0.997 241 E CA 1.902 58.286 56.400 -0.027 0.000 0.801 241 E CB -0.366 29.313 29.700 -0.035 0.000 0.746 241 E HN 0.424 nan 8.360 nan 0.000 0.450 242 A N 0.586 123.415 122.820 0.016 0.000 1.892 242 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 242 A C 2.413 180.043 177.584 0.078 0.000 1.188 242 A CA 1.809 53.895 52.037 0.082 0.000 0.631 242 A CB -0.937 18.192 19.000 0.216 0.000 0.822 242 A HN 0.360 nan 8.150 nan 0.000 0.447 243 L N -0.804 120.441 121.223 0.037 0.000 1.994 243 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 243 L C 2.585 179.552 176.870 0.161 0.000 1.071 243 L CA 1.354 56.219 54.840 0.042 0.000 0.745 243 L CB -0.665 41.334 42.059 -0.101 0.000 0.892 243 L HN 0.259 nan 8.230 nan 0.000 0.431 244 V N -0.347 119.612 119.914 0.075 0.000 2.255 244 V HA -0.332 3.788 4.120 -0.001 0.000 0.247 244 V C 2.672 178.798 176.094 0.052 0.000 1.051 244 V CA 1.893 64.228 62.300 0.058 0.000 1.018 244 V CB -0.584 31.250 31.823 0.017 0.000 0.641 244 V HN 0.371 nan 8.190 nan 0.000 0.445 245 R N 0.585 121.112 120.500 0.045 0.000 2.134 245 R HA -0.177 4.163 4.340 -0.001 0.000 0.248 245 R C 2.256 178.580 176.300 0.040 0.000 1.143 245 R CA 2.120 58.241 56.100 0.035 0.000 0.957 245 R CB -0.620 29.703 30.300 0.037 0.000 0.867 245 R HN 0.523 nan 8.270 nan 0.000 0.441 246 S N -1.446 114.308 115.700 0.090 0.000 2.603 246 S HA 0.193 4.662 4.470 -0.001 0.000 0.220 246 S C 0.815 175.391 174.600 -0.041 0.000 0.967 246 S CA 0.655 58.903 58.200 0.079 0.000 0.920 246 S CB 0.840 64.165 63.200 0.208 0.000 0.773 246 S HN 0.687 nan 8.310 nan 0.000 0.529 247 G N 0.527 109.304 108.800 -0.038 0.000 2.141 247 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.195 247 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.195 247 G C -0.309 174.433 174.900 -0.263 0.000 1.012 247 G CA -0.562 44.447 45.100 -0.152 0.000 0.696 247 G HN 0.451 nan 8.290 nan 0.000 0.508 248 Y N -0.203 120.060 120.300 -0.061 0.000 2.453 248 Y HA 0.657 5.206 4.550 -0.001 0.000 0.326 248 Y C 0.716 176.562 175.900 -0.091 0.000 1.186 248 Y CA -0.710 57.342 58.100 -0.080 0.000 1.200 248 Y CB 1.355 39.769 38.460 -0.077 0.000 1.247 248 Y HN 0.080 nan 8.280 nan 0.000 0.482 249 K N 1.476 121.911 120.400 0.059 0.000 2.213 249 K HA 0.533 4.853 4.320 -0.001 0.000 0.270 249 K C -1.555 175.007 176.600 -0.063 0.000 1.002 249 K CA -0.562 55.711 56.287 -0.025 0.000 0.868 249 K CB 0.909 33.363 32.500 -0.078 0.000 1.093 249 K HN 0.494 nan 8.250 nan 0.000 0.454 250 V N 6.346 126.215 119.914 -0.076 0.000 2.427 250 V HA 0.155 4.275 4.120 -0.001 0.000 0.268 250 V C 1.219 177.205 176.094 -0.181 0.000 1.046 250 V CA -0.345 61.884 62.300 -0.119 0.000 0.970 250 V CB 0.959 32.736 31.823 -0.076 0.000 1.001 250 V HN 0.809 nan 8.190 nan 0.000 0.476 251 R N 2.274 122.581 120.500 -0.321 0.000 2.156 251 R HA 0.212 4.552 4.340 -0.001 0.000 0.207 251 R C 0.004 176.187 176.300 -0.194 0.000 1.040 251 R CA 0.410 56.239 56.100 -0.452 0.000 1.013 251 R CB 0.288 29.874 30.300 -1.190 0.000 0.931 251 R HN 0.800 nan 8.270 nan 0.000 0.465 252 D N -0.741 119.635 120.400 -0.040 0.000 2.803 252 D HA 0.324 4.963 4.640 -0.001 0.000 0.218 252 D C -2.023 174.357 176.300 0.132 0.000 1.245 252 D CA -0.554 53.531 54.000 0.142 0.000 0.821 252 D CB 1.432 42.460 40.800 0.379 0.000 1.626 252 D HN -0.178 nan 8.370 nan 0.000 0.487 253 L N 3.613 124.932 121.223 0.160 0.000 2.541 253 L HA 0.559 4.899 4.340 -0.001 0.000 0.266 253 L C -1.261 175.764 176.870 0.258 0.000 0.966 253 L CA -0.256 54.690 54.840 0.175 0.000 0.871 253 L CB 1.104 43.212 42.059 0.081 0.000 1.232 253 L HN 0.596 nan 8.230 nan 0.000 0.408 254 R N 1.939 122.681 120.500 0.405 0.000 2.888 254 R HA 0.945 5.284 4.340 -0.001 0.000 0.266 254 R C -1.192 175.457 176.300 0.581 0.000 1.020 254 R CA -0.807 55.569 56.100 0.460 0.000 0.963 254 R CB 1.946 32.539 30.300 0.489 0.000 1.197 254 R HN 0.416 nan 8.270 nan 0.000 0.481 255 T N 1.196 116.033 114.554 0.470 0.000 2.886 255 T HA 0.286 4.635 4.350 -0.001 0.000 0.292 255 T C -1.886 172.820 174.700 0.010 0.000 1.012 255 T CA -0.549 61.706 62.100 0.258 0.000 0.982 255 T CB 1.030 69.982 68.868 0.140 0.000 1.018 255 T HN 0.529 nan 8.240 nan 0.000 0.451 256 Y N 3.765 123.722 120.300 -0.572 0.000 2.328 256 Y HA 0.632 5.181 4.550 -0.001 0.000 0.337 256 Y C -0.663 174.979 175.900 -0.430 0.000 0.966 256 Y CA -1.209 56.378 58.100 -0.855 0.000 1.136 256 Y CB 0.568 37.943 38.460 -1.808 0.000 1.170 256 Y HN 0.572 nan 8.280 nan 0.000 0.470 257 I N 7.644 127.773 120.570 -0.734 0.000 2.352 257 I HA 0.112 4.281 4.170 -0.001 0.000 0.290 257 I C -0.001 175.671 176.117 -0.742 0.000 1.036 257 I CA -0.521 60.455 61.300 -0.540 0.000 1.336 257 I CB 0.986 38.777 38.000 -0.349 0.000 1.407 257 I HN 0.660 nan 8.210 nan 0.000 0.497 258 M N 10.275 129.644 119.600 -0.386 0.000 2.307 258 M HA 0.238 4.718 4.480 -0.001 0.000 0.346 258 M C -2.303 173.852 176.300 -0.242 0.000 1.552 258 M CA -1.354 53.796 55.300 -0.250 0.000 1.116 258 M CB -0.013 32.522 32.600 -0.109 0.000 1.889 258 M HN 0.195 nan 8.290 nan 0.000 0.460 259 P HA 0.172 nan 4.420 nan 0.000 0.272 259 P C -0.279 176.951 177.300 -0.115 0.000 1.240 259 P CA -0.097 62.907 63.100 -0.160 0.000 0.791 259 P CB 0.418 32.033 31.700 -0.140 0.000 0.978 260 A N 1.806 124.614 122.820 -0.019 0.000 1.841 260 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 260 A C 1.034 178.633 177.584 0.025 0.000 1.199 260 A CA 1.722 53.764 52.037 0.007 0.000 0.621 260 A CB -2.149 16.875 19.000 0.039 0.000 0.835 260 A HN 0.850 nan 8.150 nan 0.000 0.445 261 H N -3.245 115.806 119.070 -0.031 0.000 2.757 261 H HA 0.476 5.031 4.556 -0.001 0.000 0.370 261 H C 0.643 175.953 175.328 -0.030 0.000 1.172 261 H CA 0.070 56.101 56.048 -0.028 0.000 1.426 261 H CB 0.472 30.220 29.762 -0.023 0.000 1.438 261 H HN 0.318 nan 8.280 nan 0.000 0.612 262 L N -1.863 119.167 121.223 -0.322 0.000 3.211 262 L HA -0.263 4.077 4.340 -0.001 0.000 0.417 262 L C 0.032 176.792 176.870 -0.183 0.000 0.707 262 L CA 1.292 55.943 54.840 -0.315 0.000 2.938 262 L CB -1.101 40.702 42.059 -0.428 0.000 0.825 262 L HN 0.762 nan 8.230 nan 0.000 0.704 263 Q N 0.432 120.150 119.800 -0.135 0.000 2.423 263 Q HA 0.216 4.555 4.340 -0.001 0.000 0.235 263 Q C 1.092 177.057 176.000 -0.058 0.000 1.100 263 Q CA 0.641 56.384 55.803 -0.099 0.000 0.908 263 Q CB 0.763 29.454 28.738 -0.079 0.000 1.312 263 Q HN 0.374 nan 8.270 nan 0.000 0.497 264 T N -1.752 112.765 114.554 -0.062 0.000 3.044 264 T HA 0.337 4.686 4.350 -0.001 0.000 0.260 264 T C 1.214 175.925 174.700 0.018 0.000 1.019 264 T CA 0.222 62.306 62.100 -0.027 0.000 0.921 264 T CB 0.648 69.487 68.868 -0.049 0.000 1.053 264 T HN 0.669 nan 8.240 nan 0.000 0.533 265 G N 1.396 110.224 108.800 0.047 0.000 2.194 265 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.236 265 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.236 265 G C 1.004 176.073 174.900 0.281 0.000 0.987 265 G CA 0.438 45.644 45.100 0.177 0.000 0.635 265 G HN 1.253 nan 8.290 nan 0.000 0.520 266 V N -0.847 119.131 119.914 0.107 0.000 3.217 266 V HA 0.458 4.577 4.120 -0.001 0.000 0.264 266 V C 0.404 176.530 176.094 0.054 0.000 1.135 266 V CA 1.819 64.192 62.300 0.123 0.000 1.142 266 V CB -0.491 31.326 31.823 -0.010 0.000 0.754 266 V HN 1.019 nan 8.190 nan 0.000 0.484 267 D N -1.201 118.975 120.400 -0.374 0.000 2.725 267 D HA 0.229 4.868 4.640 -0.001 0.000 0.292 267 D C -0.675 174.966 176.300 -1.098 0.000 1.288 267 D CA 0.146 53.539 54.000 -1.012 0.000 0.784 267 D CB 0.231 40.767 40.800 -0.440 0.000 1.308 267 D HN 0.156 nan 8.370 nan 0.000 0.429 268 D N -0.282 119.414 120.400 -1.172 0.000 2.462 268 D HA 0.137 4.776 4.640 -0.001 0.000 0.221 268 D C 0.226 176.327 176.300 -0.333 0.000 1.173 268 D CA -0.431 53.204 54.000 -0.607 0.000 0.831 268 D CB -0.139 40.360 40.800 -0.502 0.000 1.001 268 D HN 0.282 nan 8.370 nan 0.000 0.499 269 V N 1.287 121.017 119.914 -0.307 0.000 2.752 269 V HA -0.101 4.018 4.120 -0.001 0.000 0.306 269 V C 0.923 176.945 176.094 -0.119 0.000 1.099 269 V CA 0.660 62.863 62.300 -0.162 0.000 1.240 269 V CB 0.703 32.443 31.823 -0.139 0.000 0.887 269 V HN 0.108 nan 8.190 nan 0.000 0.499 270 K N 4.903 125.260 120.400 -0.071 0.000 2.348 270 K HA 0.385 4.704 4.320 -0.001 0.000 0.194 270 K C 0.501 177.060 176.600 -0.068 0.000 1.052 270 K CA 0.944 57.189 56.287 -0.069 0.000 1.004 270 K CB 0.945 33.413 32.500 -0.054 0.000 0.873 270 K HN 0.891 nan 8.250 nan 0.000 0.523 271 G N -0.001 108.784 108.800 -0.025 0.000 2.488 271 G HA2 0.429 4.389 3.960 -0.001 0.000 0.301 271 G HA3 0.429 4.389 3.960 -0.001 0.000 0.301 271 G C -1.743 173.204 174.900 0.078 0.000 1.339 271 G CA -0.579 44.513 45.100 -0.015 0.000 0.803 271 G HN -0.157 nan 8.290 nan 0.000 0.482 272 V N 0.384 120.344 119.914 0.076 0.000 2.735 272 V HA 0.732 4.851 4.120 -0.001 0.000 0.310 272 V C -0.715 175.476 176.094 0.161 0.000 1.061 272 V CA -0.703 61.664 62.300 0.112 0.000 0.913 272 V CB 1.403 33.286 31.823 0.100 0.000 1.005 272 V HN 0.917 nan 8.190 nan 0.000 0.428 273 F N 2.895 122.957 119.950 0.187 0.000 2.492 273 F HA 0.874 5.401 4.527 -0.001 0.000 0.327 273 F C -1.188 174.852 175.800 0.400 0.000 1.079 273 F CA -1.464 56.699 58.000 0.272 0.000 0.967 273 F CB 1.477 40.554 39.000 0.128 0.000 1.169 273 F HN 0.399 nan 8.300 nan 0.000 0.472 274 F N 2.814 123.035 119.950 0.452 0.000 2.499 274 F HA 0.803 5.329 4.527 -0.001 0.000 0.333 274 F C -1.290 174.666 175.800 0.260 0.000 1.138 274 F CA -1.038 57.082 58.000 0.200 0.000 0.945 274 F CB 1.242 40.240 39.000 -0.003 0.000 1.181 274 F HN 0.921 nan 8.300 nan 0.000 0.435 275 A N 5.664 128.190 122.820 -0.491 0.000 2.318 275 A HA 0.570 4.889 4.320 -0.001 0.000 0.317 275 A C -2.201 174.988 177.584 -0.659 0.000 1.159 275 A CA -0.454 51.351 52.037 -0.386 0.000 0.799 275 A CB 0.486 19.438 19.000 -0.081 0.000 1.194 275 A HN 0.827 nan 8.150 nan 0.000 0.479 276 W N 3.309 124.250 121.300 -0.597 0.000 2.329 276 W HA 0.684 5.344 4.660 -0.001 0.000 0.312 276 W C -0.545 175.872 176.519 -0.169 0.000 1.054 276 W CA -1.158 55.971 57.345 -0.360 0.000 1.245 276 W CB 1.072 30.442 29.460 -0.150 0.000 1.255 276 W HN 0.957 nan 8.180 nan 0.000 0.436 277 A N 5.341 128.168 122.820 0.012 0.000 2.475 277 A HA 0.654 4.973 4.320 -0.001 0.000 0.301 277 A C -1.555 176.072 177.584 0.072 0.000 1.059 277 A CA -0.751 51.212 52.037 -0.123 0.000 0.710 277 A CB 2.002 20.807 19.000 -0.325 0.000 1.288 277 A HN 0.612 nan 8.150 nan 0.000 0.408 278 Q N 1.295 121.127 119.800 0.053 0.000 2.330 278 Q HA 0.385 4.725 4.340 -0.001 0.000 0.269 278 Q C -0.752 175.263 176.000 0.025 0.000 1.022 278 Q CA -0.625 55.152 55.803 -0.043 0.000 0.796 278 Q CB 1.374 29.930 28.738 -0.304 0.000 1.271 278 Q HN 0.697 nan 8.270 nan 0.000 0.450 279 K N 3.640 123.986 120.400 -0.090 0.000 2.363 279 K HA 0.118 4.438 4.320 -0.001 0.000 0.289 279 K C -0.705 175.752 176.600 -0.240 0.000 1.063 279 K CA -0.243 55.821 56.287 -0.371 0.000 0.967 279 K CB 0.470 32.744 32.500 -0.376 0.000 0.987 279 K HN 0.465 nan 8.250 nan 0.000 0.473 280 V N 4.027 123.808 119.914 -0.221 0.000 2.617 280 V HA 0.221 4.340 4.120 -0.001 0.000 0.304 280 V C 0.910 176.927 176.094 -0.128 0.000 1.040 280 V CA 1.289 63.503 62.300 -0.144 0.000 1.149 280 V CB 0.663 32.416 31.823 -0.116 0.000 0.914 280 V HN 1.055 nan 8.190 nan 0.000 0.487 281 G N 0.000 108.745 108.800 -0.092 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 45.057 45.100 -0.071 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925