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 3kqw_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 0.012 0.000 1.155 14 P CA 0.000 63.107 63.100 0.011 0.000 0.800 14 P CB 0.000 31.705 31.700 0.009 0.000 0.726 15 D N -0.031 120.374 120.400 0.008 0.000 2.649 15 D HA 0.489 5.129 4.640 -0.001 0.000 0.249 15 D C 0.728 177.027 176.300 -0.001 0.000 1.112 15 D CA 0.049 54.053 54.000 0.006 0.000 0.850 15 D CB 1.795 42.599 40.800 0.005 0.000 1.399 15 D HN -0.037 nan 8.370 nan 0.000 0.503 16 S N 2.226 117.923 115.700 -0.004 0.000 2.483 16 S HA 0.175 4.644 4.470 -0.001 0.000 0.221 16 S C 2.080 176.654 174.600 -0.044 0.000 1.030 16 S CA 0.331 58.514 58.200 -0.027 0.000 0.925 16 S CB -0.047 63.138 63.200 -0.026 0.000 0.795 16 S HN 0.498 nan 8.310 nan 0.000 0.511 17 A N 3.678 126.484 122.820 -0.023 0.000 1.881 17 A HA -0.095 4.225 4.320 -0.001 0.000 0.219 17 A C 0.100 177.671 177.584 -0.021 0.000 1.215 17 A CA 2.192 54.218 52.037 -0.018 0.000 0.648 17 A CB -2.108 16.891 19.000 -0.002 0.000 0.832 17 A HN 0.494 nan 8.150 nan 0.000 0.455 18 P HA -0.128 nan 4.420 nan 0.000 0.213 18 P C 1.837 179.128 177.300 -0.015 0.000 1.170 18 P CA 1.849 64.945 63.100 -0.007 0.000 0.902 18 P CB -0.564 31.134 31.700 -0.003 0.000 0.789 19 G N -0.106 108.678 108.800 -0.027 0.000 2.514 19 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.217 19 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.217 19 G C 1.560 176.424 174.900 -0.061 0.000 1.198 19 G CA 1.030 46.110 45.100 -0.034 0.000 0.780 19 G HN 0.323 nan 8.290 nan 0.000 0.565 20 Q N 0.196 119.919 119.800 -0.129 0.000 2.152 20 Q HA -0.106 4.234 4.340 -0.001 0.000 0.206 20 Q C 2.933 178.906 176.000 -0.045 0.000 0.985 20 Q CA 1.412 57.113 55.803 -0.171 0.000 0.863 20 Q CB -0.288 28.317 28.738 -0.221 0.000 0.904 20 Q HN 0.522 nan 8.270 nan 0.000 0.422 21 A N 0.704 123.516 122.820 -0.013 0.000 1.968 21 A HA 0.041 4.361 4.320 -0.001 0.000 0.217 21 A C 2.259 179.866 177.584 0.038 0.000 1.169 21 A CA 1.156 53.209 52.037 0.026 0.000 0.638 21 A CB -0.525 18.490 19.000 0.025 0.000 0.812 21 A HN 0.378 nan 8.150 nan 0.000 0.446 22 A N -0.348 122.486 122.820 0.025 0.000 1.877 22 A HA -0.008 4.312 4.320 -0.001 0.000 0.216 22 A C 2.221 179.836 177.584 0.053 0.000 1.186 22 A CA 1.777 53.833 52.037 0.032 0.000 0.620 22 A CB -0.948 18.065 19.000 0.022 0.000 0.822 22 A HN 0.333 nan 8.150 nan 0.000 0.443 23 V N -0.119 119.831 119.914 0.059 0.000 2.233 23 V HA -0.279 3.841 4.120 -0.001 0.000 0.247 23 V C 3.097 179.281 176.094 0.151 0.000 1.050 23 V CA 2.141 64.512 62.300 0.118 0.000 1.010 23 V CB -1.254 30.629 31.823 0.100 0.000 0.637 23 V HN 0.624 nan 8.190 nan 0.000 0.444 24 A N -0.935 121.926 122.820 0.067 0.000 1.940 24 A HA -0.257 4.063 4.320 -0.001 0.000 0.219 24 A C 2.549 180.258 177.584 0.208 0.000 1.176 24 A CA 2.364 54.476 52.037 0.125 0.000 0.631 24 A CB -0.786 18.326 19.000 0.187 0.000 0.814 24 A HN 0.503 nan 8.150 nan 0.000 0.446 25 S N -0.473 115.309 115.700 0.137 0.000 2.348 25 S HA -0.048 4.422 4.470 -0.001 0.000 0.221 25 S C 2.249 176.912 174.600 0.106 0.000 1.033 25 S CA 1.665 59.932 58.200 0.112 0.000 1.010 25 S CB -0.571 62.671 63.200 0.070 0.000 0.891 25 S HN 0.870 nan 8.310 nan 0.000 0.442 26 A N 0.153 123.017 122.820 0.073 0.000 1.892 26 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 26 A C 1.946 179.531 177.584 0.001 0.000 1.188 26 A CA 1.885 53.921 52.037 -0.002 0.000 0.631 26 A CB -1.349 17.606 19.000 -0.075 0.000 0.822 26 A HN 0.722 nan 8.150 nan 0.000 0.447 27 Y N -0.164 120.189 120.300 0.090 0.000 2.574 27 Y HA -0.140 4.410 4.550 -0.000 0.000 0.294 27 Y C 2.445 178.468 175.900 0.206 0.000 1.142 27 Y CA 1.176 59.361 58.100 0.142 0.000 1.314 27 Y CB 0.050 38.537 38.460 0.045 0.000 0.991 27 Y HN 0.296 nan 8.280 nan 0.000 0.555 28 Q N -0.103 119.864 119.800 0.280 0.000 2.437 28 Q HA -0.099 4.241 4.340 -0.001 0.000 0.210 28 Q C 1.534 177.637 176.000 0.171 0.000 0.972 28 Q CA 1.141 57.074 55.803 0.216 0.000 0.903 28 Q CB -0.091 28.741 28.738 0.157 0.000 0.967 28 Q HN 0.451 nan 8.270 nan 0.000 0.486 29 R N -1.372 119.219 120.500 0.152 0.000 2.397 29 R HA 0.150 4.490 4.340 -0.001 0.000 0.241 29 R C -0.192 176.181 176.300 0.122 0.000 0.914 29 R CA -0.414 55.746 56.100 0.101 0.000 1.071 29 R CB 0.325 30.648 30.300 0.038 0.000 1.116 29 R HN 0.009 nan 8.270 nan 0.000 0.524 30 F N 2.610 122.586 119.950 0.044 0.000 2.571 30 F HA -0.034 4.493 4.527 -0.001 0.000 0.390 30 F C -0.045 175.810 175.800 0.092 0.000 1.043 30 F CA 0.424 58.461 58.000 0.062 0.000 1.164 30 F CB 0.371 39.486 39.000 0.191 0.000 1.049 30 F HN -0.053 nan 8.300 nan 0.000 0.552 31 E N 8.643 128.619 120.200 -0.373 0.000 2.055 31 E HA 0.158 4.508 4.350 -0.001 0.000 0.274 31 E C -1.852 174.531 176.600 -0.361 0.000 0.949 31 E CA -1.731 54.529 56.400 -0.234 0.000 0.775 31 E CB 1.199 30.825 29.700 -0.124 0.000 1.097 31 E HN 0.461 nan 8.360 nan 0.000 0.404 32 P HA -0.181 nan 4.420 nan 0.000 0.215 32 P C 1.192 178.523 177.300 0.051 0.000 1.153 32 P CA 0.912 64.033 63.100 0.035 0.000 0.853 32 P CB 0.338 32.157 31.700 0.198 0.000 0.788 33 R N -0.443 120.078 120.500 0.034 0.000 2.096 33 R HA 0.020 4.360 4.340 -0.001 0.000 0.235 33 R C 2.177 178.488 176.300 0.018 0.000 1.127 33 R CA 1.609 57.736 56.100 0.044 0.000 0.968 33 R CB -1.656 28.678 30.300 0.056 0.000 0.861 33 R HN 0.169 nan 8.270 nan 0.000 0.440 34 A N -0.222 122.587 122.820 -0.018 0.000 1.968 34 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 34 A C 2.044 179.624 177.584 -0.005 0.000 1.169 34 A CA 0.934 52.956 52.037 -0.024 0.000 0.638 34 A CB -0.610 18.359 19.000 -0.051 0.000 0.812 34 A HN 0.375 nan 8.150 nan 0.000 0.446 35 Y N 0.652 120.860 120.300 -0.152 0.000 2.163 35 Y HA -0.146 4.404 4.550 -0.001 0.000 0.288 35 Y C 1.924 177.833 175.900 0.016 0.000 1.136 35 Y CA 1.803 59.870 58.100 -0.055 0.000 1.147 35 Y CB -0.307 38.116 38.460 -0.061 0.000 0.987 35 Y HN 0.217 nan 8.280 nan 0.000 0.509 36 L N 0.077 121.288 121.223 -0.019 0.000 2.012 36 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 36 L C 2.721 179.505 176.870 -0.143 0.000 1.073 36 L CA 2.015 56.732 54.840 -0.205 0.000 0.748 36 L CB -0.682 41.076 42.059 -0.502 0.000 0.891 36 L HN 0.164 nan 8.230 nan 0.000 0.431 37 R N 0.411 120.881 120.500 -0.051 0.000 2.091 37 R HA -0.183 4.157 4.340 -0.001 0.000 0.238 37 R C 2.068 178.317 176.300 -0.085 0.000 1.136 37 R CA 1.943 58.035 56.100 -0.012 0.000 0.959 37 R CB -0.195 30.110 30.300 0.009 0.000 0.856 37 R HN 0.350 nan 8.270 nan 0.000 0.437 38 N N 0.317 118.934 118.700 -0.139 0.000 2.244 38 N HA -0.102 4.638 4.740 -0.001 0.000 0.183 38 N C 0.729 176.054 175.510 -0.308 0.000 1.016 38 N CA 1.309 54.254 53.050 -0.175 0.000 0.866 38 N CB -0.123 38.288 38.487 -0.127 0.000 0.980 38 N HN 0.405 nan 8.380 nan 0.000 0.430 39 N N -1.416 116.987 118.700 -0.496 0.000 2.257 39 N HA 0.099 4.839 4.740 -0.001 0.000 0.200 39 N C 0.399 175.310 175.510 -0.998 0.000 1.163 39 N CA 0.221 52.770 53.050 -0.835 0.000 0.891 39 N CB 0.534 38.268 38.487 -1.255 0.000 1.067 39 N HN 0.295 nan 8.380 nan 0.000 0.497 40 Y N 0.478 120.622 120.300 -0.259 0.000 2.425 40 Y HA 0.466 5.016 4.550 -0.000 0.000 0.261 40 Y C 0.986 176.931 175.900 0.075 0.000 1.084 40 Y CA -0.474 57.551 58.100 -0.125 0.000 1.248 40 Y CB 0.581 38.818 38.460 -0.371 0.000 1.270 40 Y HN -0.115 nan 8.280 nan 0.000 0.524 41 A N 1.358 124.255 122.820 0.129 0.000 2.287 41 A HA 0.502 4.822 4.320 -0.001 0.000 0.273 41 A C -2.504 175.085 177.584 0.008 0.000 1.091 41 A CA -1.506 50.592 52.037 0.102 0.000 0.817 41 A CB -0.221 18.826 19.000 0.079 0.000 1.069 41 A HN -0.095 nan 8.150 nan 0.000 0.492 42 P HA 0.138 nan 4.420 nan 0.000 0.270 42 P C -1.738 175.533 177.300 -0.049 0.000 1.223 42 P CA -0.779 62.300 63.100 -0.034 0.000 0.785 42 P CB 0.099 31.784 31.700 -0.026 0.000 0.923 43 P HA 0.053 nan 4.420 nan 0.000 0.227 43 P C 1.128 178.364 177.300 -0.107 0.000 1.161 43 P CA 1.085 64.147 63.100 -0.063 0.000 0.788 43 P CB 0.306 31.968 31.700 -0.064 0.000 0.822 44 R N -0.146 120.262 120.500 -0.153 0.000 2.148 44 R HA 0.018 4.358 4.340 -0.001 0.000 0.227 44 R C 2.194 178.408 176.300 -0.143 0.000 1.103 44 R CA 1.366 57.348 56.100 -0.196 0.000 0.983 44 R CB -0.733 29.393 30.300 -0.290 0.000 0.874 44 R HN 0.219 nan 8.270 nan 0.000 0.451 45 G N 0.286 109.041 108.800 -0.074 0.000 3.233 45 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.227 45 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.227 45 G C -0.488 174.353 174.900 -0.099 0.000 1.175 45 G CA -0.350 44.759 45.100 0.015 0.000 0.781 45 G HN 0.114 nan 8.290 nan 0.000 0.542 46 D N 0.838 121.175 120.400 -0.104 0.000 2.359 46 D HA 0.153 4.792 4.640 -0.001 0.000 0.250 46 D C 1.489 177.682 176.300 -0.179 0.000 1.264 46 D CA -0.279 53.655 54.000 -0.110 0.000 0.911 46 D CB 0.354 41.126 40.800 -0.047 0.000 1.056 46 D HN 0.066 nan 8.370 nan 0.000 0.499 47 L N 2.835 123.892 121.223 -0.277 0.000 2.599 47 L HA 0.050 4.389 4.340 -0.001 0.000 0.230 47 L C 1.790 178.502 176.870 -0.263 0.000 1.141 47 L CA -0.224 54.357 54.840 -0.431 0.000 0.877 47 L CB -0.116 41.529 42.059 -0.691 0.000 1.009 47 L HN 0.522 nan 8.230 nan 0.000 0.447 48 C N -0.517 118.714 119.300 -0.115 0.000 2.485 48 C HA 0.000 4.460 4.460 -0.001 0.000 0.278 48 C C 1.520 176.511 174.990 0.001 0.000 1.356 48 C CA -0.100 58.903 59.018 -0.025 0.000 1.747 48 C CB -0.720 27.011 27.740 -0.014 0.000 2.001 48 C HN 0.482 nan 8.230 nan 0.000 0.501 49 N N 1.150 119.844 118.700 -0.009 0.000 2.430 49 N HA 0.109 4.849 4.740 -0.001 0.000 0.265 49 N C -2.024 173.508 175.510 0.035 0.000 1.100 49 N CA -1.004 52.059 53.050 0.022 0.000 0.961 49 N CB 1.498 40.008 38.487 0.039 0.000 1.075 49 N HN 0.166 nan 8.380 nan 0.000 0.478 50 P HA 0.061 nan 4.420 nan 0.000 0.229 50 P C 0.218 177.594 177.300 0.127 0.000 1.160 50 P CA 0.691 63.849 63.100 0.096 0.000 0.777 50 P CB 0.352 32.110 31.700 0.097 0.000 0.814 51 N N -0.267 118.508 118.700 0.125 0.000 2.383 51 N HA 0.061 4.801 4.740 -0.001 0.000 0.192 51 N C 1.048 176.706 175.510 0.247 0.000 1.141 51 N CA 0.347 53.504 53.050 0.178 0.000 0.851 51 N CB 0.079 38.638 38.487 0.120 0.000 0.976 51 N HN 0.128 nan 8.380 nan 0.000 0.465 52 G N -0.369 108.529 108.800 0.162 0.000 2.462 52 G HA2 0.276 4.236 3.960 -0.001 0.000 0.319 52 G HA3 0.276 4.236 3.960 -0.001 0.000 0.319 52 G C 0.949 175.803 174.900 -0.076 0.000 1.171 52 G CA -0.553 44.614 45.100 0.112 0.000 0.920 52 G HN 0.001 nan 8.290 nan 0.000 0.499 53 V N 1.770 121.542 119.914 -0.237 0.000 2.427 53 V HA -0.032 4.087 4.120 -0.001 0.000 0.248 53 V C 2.603 178.563 176.094 -0.222 0.000 1.051 53 V CA 2.995 64.953 62.300 -0.570 0.000 1.048 53 V CB -0.749 30.808 31.823 -0.442 0.000 0.666 53 V HN 0.840 nan 8.190 nan 0.000 0.456 54 G N 0.209 108.913 108.800 -0.159 0.000 2.459 54 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.217 54 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 54 G C -0.229 174.614 174.900 -0.095 0.000 1.183 54 G CA 1.169 46.199 45.100 -0.116 0.000 0.776 54 G HN 0.542 nan 8.290 nan 0.000 0.552 55 P HA -0.063 nan 4.420 nan 0.000 0.219 55 P C 1.220 178.559 177.300 0.065 0.000 1.150 55 P CA 0.762 63.829 63.100 -0.055 0.000 0.814 55 P CB -0.067 31.614 31.700 -0.031 0.000 0.787 56 W N 1.544 122.750 121.300 -0.155 0.000 2.355 56 W HA -0.137 4.523 4.660 -0.000 0.000 0.309 56 W C 1.968 178.400 176.519 -0.146 0.000 1.206 56 W CA 1.651 58.900 57.345 -0.159 0.000 1.284 56 W CB -0.404 28.861 29.460 -0.325 0.000 1.145 56 W HN -0.217 nan 8.180 nan 0.000 0.502 57 K N 0.075 120.546 120.400 0.118 0.000 2.020 57 K HA -0.230 4.089 4.320 -0.001 0.000 0.212 57 K C 1.986 178.526 176.600 -0.100 0.000 1.050 57 K CA 2.177 58.470 56.287 0.010 0.000 0.929 57 K CB -0.967 31.678 32.500 0.241 0.000 0.714 57 K HN 0.293 nan 8.250 nan 0.000 0.443 58 L N 0.373 121.611 121.223 0.026 0.000 2.083 58 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 58 L C 2.735 179.570 176.870 -0.057 0.000 1.083 58 L CA 1.112 55.993 54.840 0.069 0.000 0.752 58 L CB -0.405 41.758 42.059 0.173 0.000 0.899 58 L HN 0.191 nan 8.230 nan 0.000 0.433 59 R N -0.465 119.954 120.500 -0.135 0.000 2.083 59 R HA -0.180 4.160 4.340 -0.001 0.000 0.237 59 R C 2.512 178.575 176.300 -0.396 0.000 1.137 59 R CA 2.104 58.080 56.100 -0.207 0.000 0.951 59 R CB -0.480 29.706 30.300 -0.190 0.000 0.851 59 R HN 0.376 nan 8.270 nan 0.000 0.434 60 C N 0.370 119.243 119.300 -0.711 0.000 2.413 60 C HA -0.119 4.341 4.460 -0.001 0.000 0.276 60 C C 2.560 177.018 174.990 -0.886 0.000 1.236 60 C CA 0.735 59.078 59.018 -1.125 0.000 1.735 60 C CB -1.021 25.524 27.740 -1.992 0.000 2.031 60 C HN 0.502 nan 8.230 nan 0.000 0.474 61 L N 1.050 121.943 121.223 -0.550 0.000 1.989 61 L HA -0.184 4.156 4.340 -0.001 0.000 0.211 61 L C 2.881 179.692 176.870 -0.098 0.000 1.071 61 L CA 1.867 56.574 54.840 -0.222 0.000 0.749 61 L CB -0.832 41.263 42.059 0.060 0.000 0.890 61 L HN 0.363 nan 8.230 nan 0.000 0.431 62 A N -0.566 122.227 122.820 -0.045 0.000 1.858 62 A HA -0.246 4.073 4.320 -0.001 0.000 0.216 62 A C 2.225 179.779 177.584 -0.049 0.000 1.190 62 A CA 1.598 53.657 52.037 0.036 0.000 0.617 62 A CB -0.601 18.412 19.000 0.022 0.000 0.827 62 A HN 0.480 nan 8.150 nan 0.000 0.443 63 Q N -0.821 118.894 119.800 -0.142 0.000 2.112 63 Q HA -0.163 4.177 4.340 -0.001 0.000 0.206 63 Q C 2.189 178.063 176.000 -0.210 0.000 0.987 63 Q CA 2.038 57.754 55.803 -0.145 0.000 0.858 63 Q CB -0.518 28.123 28.738 -0.162 0.000 0.905 63 Q HN 0.686 nan 8.270 nan 0.000 0.420 64 T N 0.492 114.829 114.554 -0.361 0.000 2.708 64 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 64 T C 1.402 175.692 174.700 -0.683 0.000 1.037 64 T CA 1.185 62.915 62.100 -0.617 0.000 1.146 64 T CB -0.336 68.076 68.868 -0.761 0.000 0.865 64 T HN 0.225 nan 8.240 nan 0.000 0.435 65 F N 1.313 121.033 119.950 -0.383 0.000 2.365 65 F HA 0.126 4.652 4.527 -0.001 0.000 0.300 65 F C 2.547 178.157 175.800 -0.315 0.000 1.090 65 F CA 0.387 58.096 58.000 -0.485 0.000 1.408 65 F CB -0.284 38.399 39.000 -0.529 0.000 1.060 65 F HN 0.120 nan 8.300 nan 0.000 0.534 66 A N -0.094 122.718 122.820 -0.013 0.000 2.168 66 A HA -0.142 4.178 4.320 -0.001 0.000 0.215 66 A C 2.185 179.774 177.584 0.007 0.000 1.152 66 A CA 1.654 53.712 52.037 0.035 0.000 0.716 66 A CB -1.242 17.772 19.000 0.023 0.000 0.794 66 A HN 0.397 nan 8.150 nan 0.000 0.465 67 T N -4.016 110.505 114.554 -0.055 0.000 3.035 67 T HA 0.260 4.610 4.350 -0.001 0.000 0.268 67 T C 1.666 176.373 174.700 0.011 0.000 1.109 67 T CA 1.289 63.383 62.100 -0.010 0.000 1.119 67 T CB -0.469 68.402 68.868 0.005 0.000 0.900 67 T HN 1.606 nan 8.240 nan 0.000 0.503 68 G N 1.175 109.972 108.800 -0.005 0.000 2.220 68 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.269 68 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.269 68 G C 0.704 175.604 174.900 0.001 0.000 0.977 68 G CA 0.609 45.728 45.100 0.033 0.000 0.634 68 G HN 0.596 nan 8.290 nan 0.000 0.539 69 E N -0.681 119.505 120.200 -0.023 0.000 2.427 69 E HA 0.172 4.522 4.350 -0.001 0.000 0.196 69 E C 0.436 176.954 176.600 -0.136 0.000 1.028 69 E CA 0.581 56.995 56.400 0.023 0.000 0.864 69 E CB 0.191 30.016 29.700 0.209 0.000 0.813 69 E HN 0.365 nan 8.360 nan 0.000 0.514 70 V N 0.985 120.747 119.914 -0.253 0.000 2.266 70 V HA 0.252 4.372 4.120 -0.001 0.000 0.271 70 V C -0.287 175.791 176.094 -0.025 0.000 1.032 70 V CA -0.351 61.779 62.300 -0.283 0.000 0.806 70 V CB 1.172 32.733 31.823 -0.437 0.000 1.052 70 V HN -0.076 nan 8.190 nan 0.000 0.449 71 S N 2.311 118.004 115.700 -0.012 0.000 2.685 71 S HA 1.002 5.472 4.470 -0.001 0.000 0.282 71 S C -0.113 174.395 174.600 -0.154 0.000 1.159 71 S CA 0.226 58.268 58.200 -0.264 0.000 0.833 71 S CB 2.232 65.334 63.200 -0.163 0.000 1.151 71 S HN 1.190 nan 8.310 nan 0.000 0.485 72 G N 0.870 109.437 108.800 -0.389 0.000 2.344 72 G HA2 0.239 4.199 3.960 -0.001 0.000 0.282 72 G HA3 0.239 4.199 3.960 -0.001 0.000 0.282 72 G C -0.309 174.580 174.900 -0.018 0.000 1.281 72 G CA -0.167 44.921 45.100 -0.021 0.000 0.877 72 G HN 0.645 nan 8.290 nan 0.000 0.494 73 R N -0.814 119.780 120.500 0.156 0.000 2.087 73 R HA 0.271 4.611 4.340 -0.001 0.000 0.216 73 R C 1.192 177.672 176.300 0.300 0.000 1.114 73 R CA 1.737 57.930 56.100 0.156 0.000 1.002 73 R CB -0.055 30.302 30.300 0.096 0.000 0.903 73 R HN 0.764 nan 8.270 nan 0.000 0.445 74 T N -0.974 113.770 114.554 0.318 0.000 2.856 74 T HA 0.549 4.899 4.350 -0.001 0.000 0.283 74 T C -0.774 173.956 174.700 0.049 0.000 1.008 74 T CA -0.875 61.341 62.100 0.193 0.000 0.997 74 T CB 2.015 70.938 68.868 0.091 0.000 0.992 74 T HN 0.057 nan 8.240 nan 0.000 0.454 75 L N 2.762 123.910 121.223 -0.125 0.000 2.408 75 L HA 0.773 5.113 4.340 -0.001 0.000 0.268 75 L C -1.592 175.166 176.870 -0.187 0.000 0.986 75 L CA -1.009 53.618 54.840 -0.356 0.000 0.820 75 L CB 1.706 43.347 42.059 -0.697 0.000 1.303 75 L HN 0.818 nan 8.230 nan 0.000 0.411 76 I N 3.349 123.821 120.570 -0.164 0.000 2.389 76 I HA 0.340 4.510 4.170 -0.001 0.000 0.288 76 I C -1.086 174.956 176.117 -0.125 0.000 0.999 76 I CA -0.587 60.645 61.300 -0.114 0.000 1.129 76 I CB 1.764 39.720 38.000 -0.073 0.000 1.288 76 I HN 0.562 nan 8.210 nan 0.000 0.444 77 D N 7.442 127.768 120.400 -0.124 0.000 2.249 77 D HA 0.363 5.003 4.640 -0.001 0.000 0.246 77 D C -0.678 175.556 176.300 -0.110 0.000 1.114 77 D CA -0.212 53.710 54.000 -0.131 0.000 0.854 77 D CB 1.030 41.736 40.800 -0.156 0.000 1.132 77 D HN 0.191 nan 8.370 nan 0.000 0.461 78 I N 3.592 124.098 120.570 -0.106 0.000 2.330 78 I HA 0.341 4.511 4.170 -0.001 0.000 0.289 78 I C 1.105 177.163 176.117 -0.100 0.000 1.001 78 I CA -0.511 60.732 61.300 -0.096 0.000 1.193 78 I CB 0.745 38.688 38.000 -0.094 0.000 1.345 78 I HN 0.787 nan 8.210 nan 0.000 0.461 79 G N 4.583 113.324 108.800 -0.099 0.000 2.353 79 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.294 79 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.294 79 G C 0.843 175.687 174.900 -0.093 0.000 1.077 79 G CA 0.446 45.482 45.100 -0.107 0.000 1.098 79 G HN 0.637 nan 8.290 nan 0.000 0.511 80 S N -0.275 115.365 115.700 -0.100 0.000 2.399 80 S HA 0.237 4.707 4.470 -0.001 0.000 0.231 80 S C 2.437 176.989 174.600 -0.081 0.000 1.022 80 S CA 1.514 59.643 58.200 -0.117 0.000 0.983 80 S CB -0.429 62.694 63.200 -0.128 0.000 0.803 80 S HN 2.457 nan 8.310 nan 0.000 0.480 81 G N 1.920 110.677 108.800 -0.070 0.000 2.575 81 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.267 81 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.267 81 G C -2.384 172.534 174.900 0.029 0.000 1.264 81 G CA 0.092 45.170 45.100 -0.036 0.000 0.935 81 G HN 0.340 nan 8.290 nan 0.000 0.568 82 P HA 0.229 nan 4.420 nan 0.000 0.259 82 P C 0.357 177.719 177.300 0.104 0.000 1.530 82 P CA 1.188 64.371 63.100 0.139 0.000 1.022 82 P CB 0.004 31.834 31.700 0.218 0.000 1.514 83 T N -3.044 111.472 114.554 -0.063 0.000 2.912 83 T HA 0.469 4.819 4.350 -0.001 0.000 0.288 83 T C 0.735 174.946 174.700 -0.815 0.000 1.030 83 T CA -0.555 61.315 62.100 -0.383 0.000 1.020 83 T CB 2.023 70.691 68.868 -0.333 0.000 1.056 83 T HN -0.149 nan 8.240 nan 0.000 0.480 84 V N -0.300 118.681 119.914 -1.555 0.000 3.485 84 V HA 0.200 4.320 4.120 -0.001 0.000 0.280 84 V C 1.848 177.295 176.094 -1.079 0.000 1.495 84 V CA 0.482 62.024 62.300 -1.264 0.000 1.018 84 V CB -1.615 29.321 31.823 -1.478 0.000 0.818 84 V HN 0.946 nan 8.190 nan 0.000 0.436 85 Y N 3.091 122.688 120.300 -1.172 0.000 2.181 85 Y HA -0.274 4.275 4.550 -0.000 0.000 0.284 85 Y C 2.415 178.164 175.900 -0.252 0.000 1.179 85 Y CA 2.160 59.937 58.100 -0.539 0.000 1.179 85 Y CB -1.038 37.218 38.460 -0.340 0.000 0.973 85 Y HN 0.462 nan 8.280 nan 0.000 0.519 86 Q N 1.288 120.316 119.800 -1.287 0.000 2.508 86 Q HA -0.100 4.239 4.340 -0.001 0.000 0.214 86 Q C 1.193 176.998 176.000 -0.325 0.000 0.979 86 Q CA 1.625 56.971 55.803 -0.761 0.000 0.911 86 Q CB -0.455 27.793 28.738 -0.817 0.000 0.969 86 Q HN 0.755 nan 8.270 nan 0.000 0.504 87 L N -0.077 120.945 121.223 -0.335 0.000 2.858 87 L HA 0.203 4.542 4.340 -0.001 0.000 0.251 87 L C 1.816 178.597 176.870 -0.149 0.000 1.149 87 L CA -0.231 54.480 54.840 -0.214 0.000 0.955 87 L CB 0.137 42.055 42.059 -0.236 0.000 1.289 87 L HN 0.033 nan 8.230 nan 0.000 0.542 88 L N -0.472 120.688 121.223 -0.105 0.000 1.994 88 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 88 L C 2.493 179.353 176.870 -0.015 0.000 1.071 88 L CA 1.474 56.302 54.840 -0.020 0.000 0.745 88 L CB -0.350 41.745 42.059 0.061 0.000 0.892 88 L HN 0.217 nan 8.230 nan 0.000 0.431 89 S N -0.454 115.241 115.700 -0.007 0.000 2.428 89 S HA -0.026 4.444 4.470 -0.001 0.000 0.230 89 S C 2.080 176.424 174.600 -0.426 0.000 1.014 89 S CA 0.842 59.016 58.200 -0.044 0.000 0.957 89 S CB -0.105 63.196 63.200 0.168 0.000 0.784 89 S HN 0.462 nan 8.310 nan 0.000 0.499 90 A N 1.207 123.658 122.820 -0.615 0.000 1.929 90 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 90 A C 2.462 179.890 177.584 -0.260 0.000 1.176 90 A CA 1.417 52.869 52.037 -0.974 0.000 0.628 90 A CB -1.346 17.365 19.000 -0.483 0.000 0.816 90 A HN 0.791 nan 8.150 nan 0.000 0.444 91 C N 0.206 119.428 119.300 -0.131 0.000 2.422 91 C HA -0.026 4.434 4.460 -0.001 0.000 0.286 91 C C 2.737 177.710 174.990 -0.028 0.000 1.412 91 C CA 0.931 59.935 59.018 -0.023 0.000 1.786 91 C CB -1.846 25.888 27.740 -0.010 0.000 1.835 91 C HN 0.653 nan 8.230 nan 0.000 0.533 92 S N -0.577 115.069 115.700 -0.090 0.000 2.522 92 S HA -0.046 4.423 4.470 -0.001 0.000 0.227 92 S C 1.369 175.741 174.600 -0.381 0.000 0.986 92 S CA 0.847 58.913 58.200 -0.223 0.000 0.929 92 S CB -0.925 62.102 63.200 -0.289 0.000 0.769 92 S HN 0.892 nan 8.310 nan 0.000 0.529 93 H N -0.590 118.359 119.070 -0.202 0.000 2.652 93 H HA 0.388 4.943 4.556 -0.000 0.000 0.274 93 H C -0.945 173.973 175.328 -0.682 0.000 1.021 93 H CA -0.127 55.687 56.048 -0.390 0.000 1.187 93 H CB 0.324 29.823 29.762 -0.439 0.000 1.505 93 H HN 0.400 nan 8.280 nan 0.000 0.530 94 F N 1.024 120.970 119.950 -0.008 0.000 2.539 94 F HA 0.220 4.747 4.527 0.000 0.000 0.318 94 F C 1.128 176.917 175.800 -0.019 0.000 1.135 94 F CA -0.924 57.075 58.000 -0.003 0.000 0.915 94 F CB 1.957 40.957 39.000 -0.001 0.000 1.176 94 F HN -0.193 nan 8.300 nan 0.000 0.440 95 E N 0.463 120.734 120.200 0.119 0.000 2.110 95 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 95 E C -0.003 176.647 176.600 0.082 0.000 0.988 95 E CA 1.161 57.601 56.400 0.067 0.000 0.804 95 E CB 0.215 29.942 29.700 0.044 0.000 0.745 95 E HN 0.463 nan 8.360 nan 0.000 0.458 96 D N 0.118 120.589 120.400 0.118 0.000 2.549 96 D HA 0.320 4.960 4.640 -0.001 0.000 0.251 96 D C -1.003 175.334 176.300 0.061 0.000 1.153 96 D CA -0.427 53.619 54.000 0.077 0.000 0.861 96 D CB 0.791 41.629 40.800 0.065 0.000 1.207 96 D HN -0.117 nan 8.370 nan 0.000 0.543 97 I N 2.484 123.070 120.570 0.026 0.000 2.406 97 I HA 0.199 4.369 4.170 -0.001 0.000 0.290 97 I C 0.233 176.335 176.117 -0.025 0.000 0.999 97 I CA -0.543 60.745 61.300 -0.020 0.000 1.124 97 I CB 2.183 40.165 38.000 -0.029 0.000 1.289 97 I HN 0.105 nan 8.210 nan 0.000 0.441 98 T N 7.312 121.839 114.554 -0.046 0.000 2.767 98 T HA 0.524 4.874 4.350 -0.001 0.000 0.288 98 T C 0.070 174.734 174.700 -0.060 0.000 0.963 98 T CA -0.427 61.648 62.100 -0.041 0.000 1.019 98 T CB 0.758 69.602 68.868 -0.040 0.000 0.923 98 T HN 0.375 nan 8.240 nan 0.000 0.468 99 M N 2.654 122.223 119.600 -0.051 0.000 2.471 99 M HA 0.598 5.078 4.480 -0.001 0.000 0.309 99 M C 0.296 176.562 176.300 -0.056 0.000 1.186 99 M CA -0.749 54.511 55.300 -0.067 0.000 1.008 99 M CB 1.849 34.411 32.600 -0.063 0.000 1.551 99 M HN 0.732 nan 8.290 nan 0.000 0.477 100 T N -1.781 112.734 114.554 -0.065 0.000 2.942 100 T HA 0.672 5.021 4.350 -0.001 0.000 0.327 100 T C -1.692 172.973 174.700 -0.058 0.000 1.360 100 T CA -0.906 61.161 62.100 -0.055 0.000 1.055 100 T CB 2.410 71.245 68.868 -0.056 0.000 1.261 100 T HN 0.728 nan 8.240 nan 0.000 0.485 101 D N -0.278 120.094 120.400 -0.047 0.000 2.663 101 D HA 0.419 5.059 4.640 -0.001 0.000 0.233 101 D C 0.009 176.297 176.300 -0.019 0.000 1.240 101 D CA -0.703 53.271 54.000 -0.043 0.000 0.774 101 D CB 1.507 42.276 40.800 -0.052 0.000 1.443 101 D HN 0.408 nan 8.370 nan 0.000 0.441 102 F N 1.843 121.690 119.950 -0.172 0.000 2.171 102 F HA 0.230 4.757 4.527 -0.001 0.000 0.300 102 F C 0.151 175.887 175.800 -0.106 0.000 1.090 102 F CA 1.080 58.986 58.000 -0.157 0.000 1.293 102 F CB 0.179 39.033 39.000 -0.243 0.000 1.013 102 F HN 0.282 nan 8.300 nan 0.000 0.486 103 L N 1.103 122.290 121.223 -0.059 0.000 2.264 103 L HA 0.150 4.489 4.340 -0.001 0.000 0.289 103 L C 1.434 178.277 176.870 -0.044 0.000 1.044 103 L CA -0.236 54.568 54.840 -0.059 0.000 0.807 103 L CB 1.392 43.498 42.059 0.077 0.000 1.192 103 L HN 0.114 nan 8.230 nan 0.000 0.425 104 E N 2.441 122.600 120.200 -0.068 0.000 2.114 104 E HA -0.239 4.110 4.350 -0.001 0.000 0.199 104 E C 1.679 178.298 176.600 0.031 0.000 1.008 104 E CA 2.090 58.474 56.400 -0.025 0.000 0.810 104 E CB 0.209 29.891 29.700 -0.030 0.000 0.739 104 E HN 0.656 nan 8.360 nan 0.000 0.456 105 V N -1.436 118.518 119.914 0.067 0.000 2.759 105 V HA -0.162 3.958 4.120 -0.001 0.000 0.256 105 V C 1.604 177.776 176.094 0.130 0.000 1.080 105 V CA 2.071 64.434 62.300 0.105 0.000 1.101 105 V CB -0.762 31.144 31.823 0.138 0.000 0.698 105 V HN 0.216 nan 8.190 nan 0.000 0.477 106 N N 0.447 119.223 118.700 0.127 0.000 2.250 106 N HA 0.008 4.748 4.740 -0.001 0.000 0.181 106 N C 2.055 177.616 175.510 0.085 0.000 1.017 106 N CA 0.826 53.952 53.050 0.127 0.000 0.866 106 N CB -0.135 38.405 38.487 0.089 0.000 0.985 106 N HN 0.431 nan 8.380 nan 0.000 0.429 107 R N 0.945 121.475 120.500 0.051 0.000 2.120 107 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 107 R C 1.861 178.200 176.300 0.064 0.000 1.123 107 R CA 1.069 57.192 56.100 0.039 0.000 0.975 107 R CB -0.124 30.181 30.300 0.009 0.000 0.866 107 R HN 0.438 nan 8.270 nan 0.000 0.446 108 Q N -0.006 119.839 119.800 0.074 0.000 2.137 108 Q HA -0.147 4.193 4.340 -0.001 0.000 0.198 108 Q C 1.821 177.892 176.000 0.118 0.000 0.960 108 Q CA 0.899 56.753 55.803 0.085 0.000 0.847 108 Q CB 0.079 28.863 28.738 0.076 0.000 0.915 108 Q HN 0.167 nan 8.270 nan 0.000 0.448 109 E N 1.261 121.542 120.200 0.136 0.000 2.038 109 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 109 E C 1.809 178.541 176.600 0.220 0.000 1.000 109 E CA 1.189 57.695 56.400 0.177 0.000 0.803 109 E CB -0.240 29.569 29.700 0.180 0.000 0.750 109 E HN 0.261 nan 8.360 nan 0.000 0.448 110 L N -0.578 120.755 121.223 0.183 0.000 2.042 110 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 110 L C 2.507 179.519 176.870 0.236 0.000 1.076 110 L CA 1.278 56.243 54.840 0.208 0.000 0.749 110 L CB -0.924 41.203 42.059 0.112 0.000 0.893 110 L HN 0.317 nan 8.230 nan 0.000 0.432 111 G N -0.070 108.825 108.800 0.160 0.000 2.469 111 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.220 111 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.220 111 G C 1.769 176.755 174.900 0.144 0.000 1.136 111 G CA 0.629 45.806 45.100 0.129 0.000 0.759 111 G HN 0.313 nan 8.290 nan 0.000 0.562 112 R N -1.403 119.205 120.500 0.181 0.000 2.090 112 R HA -0.031 4.308 4.340 -0.001 0.000 0.228 112 R C 2.269 178.701 176.300 0.219 0.000 1.110 112 R CA 1.008 57.212 56.100 0.173 0.000 0.973 112 R CB -0.351 30.058 30.300 0.181 0.000 0.869 112 R HN 0.556 nan 8.270 nan 0.000 0.440 113 W N 1.600 122.984 121.300 0.141 0.000 2.409 113 W HA -0.029 4.631 4.660 -0.001 0.000 0.299 113 W C 1.634 178.224 176.519 0.119 0.000 1.203 113 W CA 0.902 58.350 57.345 0.172 0.000 1.298 113 W CB -0.206 29.404 29.460 0.249 0.000 1.127 113 W HN -0.089 nan 8.180 nan 0.000 0.528 114 L N 0.280 121.619 121.223 0.193 0.000 2.079 114 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 114 L C 2.239 179.044 176.870 -0.109 0.000 1.081 114 L CA 1.488 56.330 54.840 0.003 0.000 0.752 114 L CB -0.762 41.363 42.059 0.110 0.000 0.896 114 L HN 0.043 nan 8.230 nan 0.000 0.433 115 Q N -0.365 119.407 119.800 -0.046 0.000 2.444 115 Q HA -0.095 4.245 4.340 -0.001 0.000 0.206 115 Q C 0.177 176.123 176.000 -0.090 0.000 0.948 115 Q CA 0.036 55.809 55.803 -0.050 0.000 0.946 115 Q CB 0.278 29.014 28.738 -0.002 0.000 1.027 115 Q HN 0.281 nan 8.270 nan 0.000 0.513 116 E N 1.022 121.118 120.200 -0.174 0.000 2.586 116 E HA -0.220 4.130 4.350 -0.001 0.000 0.259 116 E C -1.116 175.441 176.600 -0.072 0.000 1.107 116 E CA 0.072 56.354 56.400 -0.196 0.000 0.754 116 E CB -0.579 29.012 29.700 -0.182 0.000 1.335 116 E HN 0.443 nan 8.360 nan 0.000 0.411 117 E N -0.608 119.581 120.200 -0.020 0.000 2.392 117 E HA 0.058 4.407 4.350 -0.001 0.000 0.259 117 E C -1.528 175.096 176.600 0.040 0.000 1.108 117 E CA -1.076 55.336 56.400 0.019 0.000 0.916 117 E CB 0.516 30.242 29.700 0.043 0.000 0.989 117 E HN 0.094 nan 8.360 nan 0.000 0.432 118 P HA -0.081 nan 4.420 nan 0.000 0.215 118 P C 1.166 178.496 177.300 0.050 0.000 1.157 118 P CA 0.910 64.033 63.100 0.039 0.000 0.859 118 P CB 0.061 31.778 31.700 0.027 0.000 0.786 119 G N -0.534 108.300 108.800 0.056 0.000 2.653 119 G HA2 0.095 4.055 3.960 -0.001 0.000 0.212 119 G HA3 0.095 4.055 3.960 -0.001 0.000 0.212 119 G C 0.639 175.603 174.900 0.105 0.000 1.138 119 G CA 0.356 45.496 45.100 0.067 0.000 0.782 119 G HN 0.475 nan 8.290 nan 0.000 0.535 120 A N -0.283 122.619 122.820 0.137 0.000 2.287 120 A HA 0.607 4.926 4.320 -0.001 0.000 0.273 120 A C -0.307 177.414 177.584 0.227 0.000 1.091 120 A CA -0.783 51.395 52.037 0.234 0.000 0.817 120 A CB 0.493 19.682 19.000 0.316 0.000 1.069 120 A HN 0.219 nan 8.150 nan 0.000 0.492 121 F N 1.070 121.093 119.950 0.122 0.000 2.506 121 F HA 0.248 4.775 4.527 -0.001 0.000 0.351 121 F C 0.631 176.381 175.800 -0.084 0.000 1.136 121 F CA 0.211 58.157 58.000 -0.091 0.000 1.298 121 F CB 0.481 39.308 39.000 -0.288 0.000 1.145 121 F HN 0.615 nan 8.300 nan 0.000 0.593 122 N N 5.031 123.187 118.700 -0.907 0.000 2.462 122 N HA 0.115 4.855 4.740 -0.001 0.000 0.242 122 N C -0.634 174.553 175.510 -0.538 0.000 1.010 122 N CA -0.420 52.339 53.050 -0.484 0.000 0.939 122 N CB 0.178 38.423 38.487 -0.403 0.000 1.127 122 N HN 0.669 nan 8.380 nan 0.000 0.509 123 W N 1.804 123.152 121.300 0.079 0.000 3.278 123 W HA 0.096 4.756 4.660 -0.000 0.000 0.308 123 W C 2.137 178.717 176.519 0.101 0.000 1.253 123 W CA -0.119 57.299 57.345 0.122 0.000 1.759 123 W CB 0.151 29.605 29.460 -0.009 0.000 1.093 123 W HN 0.661 nan 8.180 nan 0.000 0.648 124 S N 0.449 116.192 115.700 0.072 0.000 2.387 124 S HA -0.288 4.182 4.470 -0.001 0.000 0.230 124 S C 1.863 176.253 174.600 -0.350 0.000 1.035 124 S CA 1.351 59.330 58.200 -0.369 0.000 1.014 124 S CB -0.449 62.177 63.200 -0.956 0.000 0.836 124 S HN 0.104 nan 8.310 nan 0.000 0.466 125 M N 0.233 119.740 119.600 -0.155 0.000 2.108 125 M HA -0.060 4.420 4.480 -0.001 0.000 0.261 125 M C 2.126 178.424 176.300 -0.004 0.000 1.066 125 M CA 1.522 56.756 55.300 -0.110 0.000 1.107 125 M CB -1.625 30.911 32.600 -0.108 0.000 1.356 125 M HN 0.365 nan 8.290 nan 0.000 0.406 126 Y N 0.951 121.311 120.300 0.099 0.000 2.145 126 Y HA -0.159 4.391 4.550 -0.001 0.000 0.286 126 Y C 2.873 178.884 175.900 0.185 0.000 1.145 126 Y CA 1.819 60.039 58.100 0.199 0.000 1.148 126 Y CB -0.968 37.716 38.460 0.374 0.000 0.981 126 Y HN 0.266 nan 8.280 nan 0.000 0.507 127 S N -0.269 115.622 115.700 0.318 0.000 2.370 127 S HA -0.312 4.158 4.470 -0.001 0.000 0.226 127 S C 1.982 176.725 174.600 0.238 0.000 1.033 127 S CA 1.646 60.013 58.200 0.278 0.000 1.011 127 S CB -0.493 62.916 63.200 0.348 0.000 0.852 127 S HN 0.472 nan 8.310 nan 0.000 0.457 128 Q N 1.299 121.170 119.800 0.119 0.000 2.050 128 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 128 Q C 1.864 177.945 176.000 0.136 0.000 0.980 128 Q CA 2.032 57.915 55.803 0.134 0.000 0.840 128 Q CB -0.709 28.003 28.738 -0.042 0.000 0.898 128 Q HN 0.700 nan 8.270 nan 0.000 0.424 129 H N -0.416 118.671 119.070 0.029 0.000 2.352 129 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 129 H C 1.743 177.103 175.328 0.053 0.000 1.097 129 H CA 2.104 58.162 56.048 0.016 0.000 1.311 129 H CB -0.321 29.411 29.762 -0.049 0.000 1.377 129 H HN 0.421 nan 8.280 nan 0.000 0.504 130 A N -0.302 122.629 122.820 0.185 0.000 1.883 130 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 130 A C 2.749 180.377 177.584 0.073 0.000 1.186 130 A CA 1.673 53.790 52.037 0.133 0.000 0.624 130 A CB -1.313 17.785 19.000 0.164 0.000 0.822 130 A HN 0.647 nan 8.150 nan 0.000 0.444 131 C N -1.458 117.901 119.300 0.098 0.000 2.413 131 C HA -0.102 4.358 4.460 -0.001 0.000 0.276 131 C C 2.544 177.548 174.990 0.024 0.000 1.248 131 C CA 1.187 60.253 59.018 0.081 0.000 1.742 131 C CB -1.518 26.304 27.740 0.137 0.000 2.017 131 C HN 0.688 nan 8.230 nan 0.000 0.481 132 L N 1.915 123.124 121.223 -0.023 0.000 1.990 132 L HA -0.128 4.211 4.340 -0.001 0.000 0.213 132 L C 2.249 179.053 176.870 -0.110 0.000 1.072 132 L CA 2.200 56.983 54.840 -0.096 0.000 0.755 132 L CB -0.654 41.272 42.059 -0.221 0.000 0.889 132 L HN 0.532 nan 8.230 nan 0.000 0.432 133 I N -4.039 116.450 120.570 -0.135 0.000 3.226 133 I HA -0.050 4.119 4.170 -0.001 0.000 0.277 133 I C 1.715 177.815 176.117 -0.029 0.000 1.243 133 I CA 0.800 62.045 61.300 -0.091 0.000 1.459 133 I CB -0.618 37.328 38.000 -0.090 0.000 1.093 133 I HN 0.316 nan 8.210 nan 0.000 0.453 134 E N 2.096 122.293 120.200 -0.004 0.000 2.274 134 E HA 0.008 4.358 4.350 -0.001 0.000 0.194 134 E C 1.474 178.080 176.600 0.011 0.000 0.996 134 E CA 0.670 57.081 56.400 0.019 0.000 0.840 134 E CB -0.203 29.521 29.700 0.040 0.000 0.772 134 E HN 0.743 nan 8.360 nan 0.000 0.491 135 G N 1.979 110.779 108.800 -0.000 0.000 2.305 135 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.287 135 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.287 135 G C 0.611 175.513 174.900 0.004 0.000 1.036 135 G CA 0.533 45.633 45.100 -0.001 0.000 0.887 135 G HN 0.090 nan 8.290 nan 0.000 0.505 136 K N -0.151 120.253 120.400 0.007 0.000 2.373 136 K HA 0.322 4.642 4.320 -0.001 0.000 0.202 136 K C 1.752 178.354 176.600 0.003 0.000 1.025 136 K CA 0.319 56.608 56.287 0.003 0.000 1.115 136 K CB 0.437 32.937 32.500 -0.001 0.000 0.858 136 K HN 1.354 nan 8.250 nan 0.000 0.525 137 G N 2.488 111.293 108.800 0.008 0.000 2.203 137 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.263 137 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.263 137 G C -0.023 174.885 174.900 0.013 0.000 1.012 137 G CA 0.662 45.768 45.100 0.010 0.000 0.749 137 G HN 0.473 nan 8.290 nan 0.000 0.512 138 E N -0.016 120.197 120.200 0.021 0.000 2.373 138 E HA 0.392 4.741 4.350 -0.001 0.000 0.267 138 E C 1.434 178.060 176.600 0.042 0.000 1.032 138 E CA -0.281 56.133 56.400 0.023 0.000 0.889 138 E CB 0.331 30.048 29.700 0.028 0.000 0.984 138 E HN 0.647 nan 8.360 nan 0.000 0.425 139 C N 4.722 124.028 119.300 0.010 0.000 2.534 139 C HA 0.334 4.793 4.460 -0.001 0.000 0.385 139 C C 1.749 176.766 174.990 0.045 0.000 1.264 139 C CA -0.749 58.262 59.018 -0.012 0.000 2.342 139 C CB -0.327 27.334 27.740 -0.131 0.000 2.564 139 C HN 1.064 nan 8.230 nan 0.000 0.603 140 W N 0.947 122.282 121.300 0.057 0.000 2.519 140 W HA 0.021 4.681 4.660 -0.000 0.000 0.266 140 W C 1.316 177.892 176.519 0.095 0.000 1.253 140 W CA 0.855 58.253 57.345 0.088 0.000 1.274 140 W CB -0.909 28.617 29.460 0.110 0.000 1.114 140 W HN 0.744 nan 8.180 nan 0.000 0.596 141 Q N 1.350 120.921 119.800 -0.382 0.000 2.172 141 Q HA -0.129 4.211 4.340 -0.001 0.000 0.200 141 Q C 1.663 177.614 176.000 -0.081 0.000 0.964 141 Q CA 2.039 57.637 55.803 -0.341 0.000 0.855 141 Q CB -0.433 27.934 28.738 -0.618 0.000 0.918 141 Q HN 0.115 nan 8.270 nan 0.000 0.444 142 D N 0.182 120.540 120.400 -0.069 0.000 2.097 142 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 142 D C 1.671 177.996 176.300 0.041 0.000 0.984 142 D CA 1.120 55.106 54.000 -0.023 0.000 0.826 142 D CB -0.119 40.662 40.800 -0.032 0.000 0.973 142 D HN 0.057 nan 8.370 nan 0.000 0.460 143 K N 1.396 121.853 120.400 0.095 0.000 2.020 143 K HA -0.183 4.136 4.320 -0.001 0.000 0.212 143 K C 1.803 178.516 176.600 0.188 0.000 1.050 143 K CA 1.561 57.930 56.287 0.138 0.000 0.929 143 K CB -0.215 32.399 32.500 0.190 0.000 0.714 143 K HN 0.112 nan 8.250 nan 0.000 0.443 144 E N -0.194 120.170 120.200 0.274 0.000 2.077 144 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 144 E C 2.293 178.993 176.600 0.165 0.000 0.989 144 E CA 1.095 57.700 56.400 0.342 0.000 0.800 144 E CB -0.148 29.819 29.700 0.444 0.000 0.746 144 E HN 0.300 nan 8.360 nan 0.000 0.452 145 R N 0.992 121.538 120.500 0.076 0.000 2.096 145 R HA -0.197 4.143 4.340 -0.001 0.000 0.235 145 R C 2.364 178.678 176.300 0.024 0.000 1.127 145 R CA 1.600 57.704 56.100 0.007 0.000 0.968 145 R CB -0.027 30.262 30.300 -0.020 0.000 0.861 145 R HN 0.167 nan 8.270 nan 0.000 0.440 146 Q N 0.010 119.839 119.800 0.049 0.000 2.172 146 Q HA -0.143 4.197 4.340 -0.001 0.000 0.200 146 Q C 1.961 178.000 176.000 0.065 0.000 0.964 146 Q CA 0.949 56.776 55.803 0.040 0.000 0.855 146 Q CB 0.042 28.795 28.738 0.025 0.000 0.918 146 Q HN 0.275 nan 8.270 nan 0.000 0.444 147 L N 0.930 122.228 121.223 0.124 0.000 2.027 147 L HA -0.101 4.239 4.340 -0.001 0.000 0.206 147 L C 2.107 179.080 176.870 0.172 0.000 1.074 147 L CA 1.739 56.675 54.840 0.161 0.000 0.745 147 L CB -0.365 41.853 42.059 0.265 0.000 0.898 147 L HN 0.102 nan 8.230 nan 0.000 0.433 148 R N -0.733 119.860 120.500 0.155 0.000 2.152 148 R HA -0.095 4.245 4.340 -0.001 0.000 0.232 148 R C 2.151 178.474 176.300 0.039 0.000 1.117 148 R CA 1.108 57.249 56.100 0.068 0.000 0.981 148 R CB -0.490 29.749 30.300 -0.101 0.000 0.870 148 R HN 0.514 nan 8.270 nan 0.000 0.451 149 A N 0.765 123.604 122.820 0.031 0.000 1.898 149 A HA -0.070 4.250 4.320 -0.001 0.000 0.214 149 A C 1.942 179.542 177.584 0.027 0.000 1.183 149 A CA 0.851 52.899 52.037 0.018 0.000 0.622 149 A CB -0.089 18.916 19.000 0.008 0.000 0.824 149 A HN 0.139 nan 8.150 nan 0.000 0.444 150 R N -0.775 119.749 120.500 0.039 0.000 2.299 150 R HA 0.132 4.472 4.340 -0.001 0.000 0.197 150 R C -0.335 175.988 176.300 0.039 0.000 0.971 150 R CA 0.028 56.152 56.100 0.039 0.000 1.030 150 R CB 0.135 30.461 30.300 0.043 0.000 0.932 150 R HN 0.263 nan 8.270 nan 0.000 0.477 151 V N 2.634 122.575 119.914 0.046 0.000 2.370 151 V HA 0.026 4.146 4.120 -0.001 0.000 0.257 151 V C 0.660 176.772 176.094 0.031 0.000 1.064 151 V CA 0.290 62.613 62.300 0.039 0.000 0.975 151 V CB 1.083 32.947 31.823 0.068 0.000 1.067 151 V HN 0.122 nan 8.190 nan 0.000 0.485 152 K N 4.782 125.193 120.400 0.019 0.000 2.400 152 K HA 0.165 4.485 4.320 -0.001 0.000 0.194 152 K C 0.667 177.274 176.600 0.012 0.000 1.033 152 K CA 0.387 56.683 56.287 0.016 0.000 1.021 152 K CB 0.143 32.652 32.500 0.015 0.000 0.808 152 K HN 0.821 nan 8.250 nan 0.000 0.505 153 R N -1.996 118.510 120.500 0.009 0.000 2.739 153 R HA 0.326 4.665 4.340 -0.001 0.000 0.266 153 R C -1.622 174.678 176.300 0.001 0.000 1.044 153 R CA -0.689 55.414 56.100 0.005 0.000 0.885 153 R CB 0.708 31.007 30.300 -0.001 0.000 1.260 153 R HN -0.229 nan 8.270 nan 0.000 0.477 154 V N 3.507 123.422 119.914 0.002 0.000 2.376 154 V HA 0.444 4.564 4.120 -0.001 0.000 0.287 154 V C -0.297 175.789 176.094 -0.013 0.000 1.015 154 V CA -0.588 61.709 62.300 -0.004 0.000 0.834 154 V CB 1.293 33.123 31.823 0.011 0.000 1.001 154 V HN 0.515 nan 8.190 nan 0.000 0.428 155 L N 6.474 127.683 121.223 -0.024 0.000 2.333 155 L HA 0.637 4.977 4.340 -0.001 0.000 0.269 155 L C -2.512 174.334 176.870 -0.039 0.000 1.010 155 L CA -2.200 52.622 54.840 -0.029 0.000 0.818 155 L CB 2.402 44.444 42.059 -0.028 0.000 1.306 155 L HN 0.356 nan 8.230 nan 0.000 0.430 156 P HA 0.274 nan 4.420 nan 0.000 0.271 156 P C -0.984 176.290 177.300 -0.043 0.000 1.218 156 P CA 0.047 63.106 63.100 -0.068 0.000 0.780 156 P CB 1.031 32.676 31.700 -0.091 0.000 0.901 157 I N 1.478 122.037 120.570 -0.020 0.000 2.752 157 I HA 0.408 4.578 4.170 -0.001 0.000 0.295 157 I C -1.689 174.482 176.117 0.091 0.000 1.219 157 I CA -0.707 60.597 61.300 0.007 0.000 1.030 157 I CB 2.416 40.403 38.000 -0.022 0.000 1.259 157 I HN 0.169 nan 8.210 nan 0.000 0.423 158 D N 5.709 126.147 120.400 0.063 0.000 2.542 158 D HA 0.246 4.885 4.640 -0.001 0.000 0.252 158 D C 0.536 176.806 176.300 -0.050 0.000 1.222 158 D CA -0.424 53.621 54.000 0.075 0.000 0.895 158 D CB 2.101 43.001 40.800 0.168 0.000 1.207 158 D HN 0.331 nan 8.370 nan 0.000 0.558 159 V N 2.319 122.128 119.914 -0.175 0.000 3.380 159 V HA 0.004 4.123 4.120 -0.001 0.000 0.268 159 V C 1.431 177.490 176.094 -0.059 0.000 1.168 159 V CA 0.888 63.090 62.300 -0.164 0.000 1.156 159 V CB -0.674 30.993 31.823 -0.259 0.000 0.785 159 V HN 0.523 nan 8.190 nan 0.000 0.487 160 H N -0.257 118.851 119.070 0.063 0.000 2.482 160 H HA 0.216 4.772 4.556 -0.000 0.000 0.286 160 H C 0.864 176.113 175.328 -0.131 0.000 1.017 160 H CA 0.445 56.554 56.048 0.102 0.000 1.322 160 H CB 0.063 29.850 29.762 0.043 0.000 1.426 160 H HN 0.484 nan 8.280 nan 0.000 0.546 161 Q N 1.365 121.108 119.800 -0.094 0.000 2.361 161 Q HA 0.024 4.364 4.340 -0.001 0.000 0.276 161 Q C -1.556 174.077 176.000 -0.612 0.000 1.022 161 Q CA -1.658 54.000 55.803 -0.241 0.000 0.898 161 Q CB 0.343 29.020 28.738 -0.103 0.000 1.246 161 Q HN 0.178 nan 8.270 nan 0.000 0.410 162 P HA -0.118 nan 4.420 nan 0.000 0.220 162 P C -0.322 176.857 177.300 -0.201 0.000 1.148 162 P CA 1.314 64.129 63.100 -0.475 0.000 0.803 162 P CB 0.428 32.023 31.700 -0.175 0.000 0.782 163 Q N -0.717 118.995 119.800 -0.147 0.000 2.560 163 Q HA 0.206 4.546 4.340 -0.001 0.000 0.238 163 Q C -1.980 173.978 176.000 -0.070 0.000 1.079 163 Q CA -1.880 53.878 55.803 -0.074 0.000 0.866 163 Q CB 1.007 29.717 28.738 -0.048 0.000 1.153 163 Q HN 0.115 nan 8.270 nan 0.000 0.530 164 P HA -0.176 nan 4.420 nan 0.000 0.219 164 P C 0.526 177.807 177.300 -0.032 0.000 1.146 164 P CA 1.258 64.330 63.100 -0.048 0.000 0.808 164 P CB 0.326 32.008 31.700 -0.029 0.000 0.779 165 L N -2.993 118.212 121.223 -0.029 0.000 2.640 165 L HA 0.354 4.694 4.340 -0.001 0.000 0.230 165 L C 1.123 177.979 176.870 -0.024 0.000 1.123 165 L CA -0.008 54.817 54.840 -0.025 0.000 0.900 165 L CB -0.590 41.455 42.059 -0.023 0.000 1.146 165 L HN 0.081 nan 8.230 nan 0.000 0.484 166 G N 0.433 109.217 108.800 -0.026 0.000 2.631 166 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.504 166 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.504 166 G C -0.608 174.279 174.900 -0.021 0.000 1.306 166 G CA -0.485 44.601 45.100 -0.024 0.000 0.897 166 G HN 0.297 nan 8.290 nan 0.000 0.520 167 A N -0.602 122.207 122.820 -0.018 0.000 2.301 167 A HA 0.844 5.164 4.320 -0.001 0.000 0.312 167 A C 1.593 179.170 177.584 -0.012 0.000 1.182 167 A CA 1.204 53.232 52.037 -0.015 0.000 0.826 167 A CB 0.661 19.653 19.000 -0.014 0.000 1.134 167 A HN 2.876 nan 8.150 nan 0.000 0.501 168 G N 1.971 110.765 108.800 -0.010 0.000 2.366 168 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.299 168 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.299 168 G C 0.527 175.421 174.900 -0.009 0.000 1.020 168 G CA 0.800 45.896 45.100 -0.008 0.000 1.026 168 G HN 2.068 nan 8.290 nan 0.000 0.512 169 S N -0.483 115.210 115.700 -0.010 0.000 2.608 169 S HA 0.565 5.035 4.470 -0.001 0.000 0.261 169 S C -0.102 174.493 174.600 -0.008 0.000 1.314 169 S CA -0.304 57.889 58.200 -0.011 0.000 0.992 169 S CB 1.320 64.512 63.200 -0.014 0.000 0.935 169 S HN 0.058 nan 8.310 nan 0.000 0.564 170 P HA 0.160 nan 4.420 nan 0.000 0.217 170 P C 0.309 177.606 177.300 -0.004 0.000 1.150 170 P CA 1.108 64.204 63.100 -0.006 0.000 0.832 170 P CB -0.430 31.265 31.700 -0.007 0.000 0.787 171 A N 1.222 124.038 122.820 -0.007 0.000 2.546 171 A HA 0.236 4.556 4.320 -0.001 0.000 0.243 171 A C -2.047 175.537 177.584 -0.000 0.000 1.063 171 A CA -0.821 51.212 52.037 -0.006 0.000 0.757 171 A CB -1.097 17.896 19.000 -0.012 0.000 0.991 171 A HN 0.081 nan 8.150 nan 0.000 0.503 172 P HA 0.213 nan 4.420 nan 0.000 0.261 172 P C -0.923 176.385 177.300 0.012 0.000 1.203 172 P CA 0.706 63.813 63.100 0.012 0.000 0.767 172 P CB 0.174 31.887 31.700 0.022 0.000 0.785 173 L N 6.005 127.235 121.223 0.011 0.000 2.386 173 L HA 0.545 4.885 4.340 -0.001 0.000 0.271 173 L C -1.976 174.903 176.870 0.014 0.000 0.993 173 L CA -1.949 52.898 54.840 0.010 0.000 0.819 173 L CB 1.940 44.001 42.059 0.004 0.000 1.294 173 L HN 0.251 nan 8.230 nan 0.000 0.414 174 P HA 0.513 nan 4.420 nan 0.000 0.287 174 P C -0.801 176.518 177.300 0.032 0.000 1.270 174 P CA -0.548 62.564 63.100 0.019 0.000 0.844 174 P CB 1.301 33.011 31.700 0.017 0.000 1.068 175 A N 1.232 124.068 122.820 0.028 0.000 2.386 175 A HA 0.126 4.446 4.320 -0.001 0.000 0.248 175 A C 0.933 178.559 177.584 0.071 0.000 1.082 175 A CA -0.201 51.858 52.037 0.036 0.000 0.789 175 A CB -0.053 18.946 19.000 -0.002 0.000 1.025 175 A HN 0.612 nan 8.150 nan 0.000 0.490 176 D N 0.238 120.712 120.400 0.124 0.000 2.234 176 D HA 0.216 4.856 4.640 -0.001 0.000 0.205 176 D C 0.692 177.120 176.300 0.213 0.000 0.962 176 D CA 1.802 55.924 54.000 0.203 0.000 0.855 176 D CB 0.138 41.135 40.800 0.328 0.000 0.951 176 D HN 0.686 nan 8.370 nan 0.000 0.500 177 A N -0.009 122.860 122.820 0.082 0.000 2.587 177 A HA 0.686 5.005 4.320 -0.001 0.000 0.293 177 A C -1.489 176.044 177.584 -0.085 0.000 1.087 177 A CA -0.590 51.459 52.037 0.021 0.000 0.692 177 A CB 1.476 20.445 19.000 -0.053 0.000 1.291 177 A HN 0.044 nan 8.150 nan 0.000 0.407 178 L N 0.851 122.049 121.223 -0.042 0.000 2.401 178 L HA 0.712 5.051 4.340 -0.001 0.000 0.266 178 L C -1.127 175.692 176.870 -0.085 0.000 0.991 178 L CA -1.018 53.782 54.840 -0.068 0.000 0.818 178 L CB 2.192 44.237 42.059 -0.023 0.000 1.321 178 L HN 0.495 nan 8.230 nan 0.000 0.413 179 V N 1.236 121.086 119.914 -0.107 0.000 2.656 179 V HA 0.650 4.770 4.120 -0.001 0.000 0.307 179 V C -0.521 175.506 176.094 -0.113 0.000 1.051 179 V CA -0.433 61.805 62.300 -0.103 0.000 0.893 179 V CB 2.080 33.841 31.823 -0.102 0.000 0.999 179 V HN 0.767 nan 8.190 nan 0.000 0.426 180 S N 2.654 118.284 115.700 -0.117 0.000 2.603 180 S HA 0.818 5.288 4.470 -0.001 0.000 0.274 180 S C -1.022 173.501 174.600 -0.129 0.000 1.168 180 S CA 0.073 58.204 58.200 -0.114 0.000 0.963 180 S CB 1.480 64.615 63.200 -0.110 0.000 1.078 180 S HN 1.327 nan 8.310 nan 0.000 0.477 181 A N 3.074 125.839 122.820 -0.092 0.000 2.353 181 A HA 0.772 5.091 4.320 -0.001 0.000 0.299 181 A C -0.251 177.377 177.584 0.073 0.000 1.089 181 A CA -0.563 51.410 52.037 -0.107 0.000 0.736 181 A CB -0.199 18.857 19.000 0.094 0.000 1.195 181 A HN 1.443 nan 8.150 nan 0.000 0.447 182 F N 0.353 120.318 119.950 0.025 0.000 3.091 182 F HA -0.303 4.223 4.527 -0.001 0.000 0.288 182 F C 1.456 177.279 175.800 0.037 0.000 0.907 182 F CA 0.892 58.919 58.000 0.044 0.000 1.028 182 F CB -1.728 37.328 39.000 0.092 0.000 1.022 182 F HN 0.716 nan 8.300 nan 0.000 0.665 183 C N -0.298 119.061 119.300 0.098 0.000 2.654 183 C HA 0.187 4.647 4.460 -0.001 0.000 0.288 183 C C 2.582 177.595 174.990 0.038 0.000 1.578 183 C CA 0.806 59.841 59.018 0.029 0.000 1.941 183 C CB -1.044 26.663 27.740 -0.054 0.000 1.856 183 C HN 0.512 nan 8.230 nan 0.000 0.706 184 L N 2.244 123.469 121.223 0.005 0.000 1.978 184 L HA -0.184 4.156 4.340 -0.001 0.000 0.218 184 L C 2.881 179.889 176.870 0.229 0.000 1.075 184 L CA 2.643 57.462 54.840 -0.036 0.000 0.767 184 L CB -1.147 40.722 42.059 -0.316 0.000 0.890 184 L HN 0.638 nan 8.230 nan 0.000 0.434 185 E N 0.914 121.388 120.200 0.457 0.000 2.268 185 E HA -0.181 4.169 4.350 -0.001 0.000 0.195 185 E C 1.895 178.697 176.600 0.336 0.000 0.995 185 E CA 1.353 58.042 56.400 0.481 0.000 0.836 185 E CB -0.121 29.823 29.700 0.407 0.000 0.763 185 E HN 0.446 nan 8.360 nan 0.000 0.491 186 A N 1.479 124.481 122.820 0.303 0.000 2.167 186 A HA 0.079 4.399 4.320 -0.001 0.000 0.214 186 A C 2.075 179.899 177.584 0.400 0.000 1.151 186 A CA 0.979 53.238 52.037 0.370 0.000 0.735 186 A CB -0.097 19.120 19.000 0.362 0.000 0.802 186 A HN 0.300 nan 8.150 nan 0.000 0.467 187 V N -4.260 115.808 119.914 0.257 0.000 3.346 187 V HA 0.403 4.522 4.120 -0.001 0.000 0.309 187 V C 0.071 176.350 176.094 0.307 0.000 1.457 187 V CA 0.064 62.494 62.300 0.217 0.000 1.069 187 V CB 0.007 31.782 31.823 -0.080 0.000 0.944 187 V HN 0.122 nan 8.190 nan 0.000 0.449 188 S N 3.319 119.198 115.700 0.299 0.000 2.530 188 S HA 0.541 5.011 4.470 -0.001 0.000 0.322 188 S C -1.702 173.024 174.600 0.211 0.000 1.085 188 S CA -0.728 57.655 58.200 0.305 0.000 1.096 188 S CB 2.031 65.449 63.200 0.364 0.000 0.988 188 S HN 0.373 nan 8.310 nan 0.000 0.466 189 P HA -0.067 nan 4.420 nan 0.000 0.220 189 P C -0.122 177.232 177.300 0.090 0.000 1.148 189 P CA 1.251 64.407 63.100 0.093 0.000 0.803 189 P CB -0.162 31.561 31.700 0.039 0.000 0.782 190 D N -3.686 116.775 120.400 0.102 0.000 2.713 190 D HA 0.084 4.723 4.640 -0.001 0.000 0.306 190 D C 0.466 176.827 176.300 0.101 0.000 1.299 190 D CA -0.826 53.221 54.000 0.078 0.000 0.823 190 D CB -0.064 40.767 40.800 0.051 0.000 1.353 190 D HN -0.279 nan 8.370 nan 0.000 0.447 191 L N 0.403 121.657 121.223 0.051 0.000 2.131 191 L HA 0.176 4.515 4.340 -0.001 0.000 0.210 191 L C 2.080 179.025 176.870 0.127 0.000 1.092 191 L CA 2.437 57.304 54.840 0.046 0.000 0.759 191 L CB -0.966 41.074 42.059 -0.032 0.000 0.903 191 L HN 0.677 nan 8.230 nan 0.000 0.435 192 A N -1.894 120.980 122.820 0.090 0.000 1.897 192 A HA -0.167 4.153 4.320 -0.001 0.000 0.215 192 A C 2.494 180.137 177.584 0.097 0.000 1.181 192 A CA 1.582 53.666 52.037 0.079 0.000 0.620 192 A CB -0.948 18.080 19.000 0.047 0.000 0.821 192 A HN 0.482 nan 8.150 nan 0.000 0.443 193 S N -1.214 114.554 115.700 0.114 0.000 2.356 193 S HA -0.195 4.275 4.470 -0.001 0.000 0.223 193 S C 1.786 176.495 174.600 0.182 0.000 1.032 193 S CA 1.682 59.961 58.200 0.131 0.000 1.005 193 S CB -0.594 62.675 63.200 0.115 0.000 0.867 193 S HN 0.571 nan 8.310 nan 0.000 0.449 194 F N 2.257 122.245 119.950 0.063 0.000 2.043 194 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 194 F C 2.556 178.352 175.800 -0.005 0.000 1.118 194 F CA 2.626 60.651 58.000 0.042 0.000 1.202 194 F CB -0.920 38.097 39.000 0.029 0.000 0.965 194 F HN 0.327 nan 8.300 nan 0.000 0.482 195 Q N 0.534 120.456 119.800 0.205 0.000 2.096 195 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 195 Q C 2.290 178.224 176.000 -0.111 0.000 0.982 195 Q CA 2.035 57.878 55.803 0.066 0.000 0.850 195 Q CB -0.298 28.505 28.738 0.109 0.000 0.901 195 Q HN 0.433 nan 8.270 nan 0.000 0.422 196 R N -0.388 120.035 120.500 -0.129 0.000 2.081 196 R HA -0.066 4.274 4.340 -0.001 0.000 0.235 196 R C 2.335 178.236 176.300 -0.664 0.000 1.131 196 R CA 1.079 56.971 56.100 -0.347 0.000 0.960 196 R CB -0.598 29.579 30.300 -0.204 0.000 0.856 196 R HN 0.370 nan 8.270 nan 0.000 0.436 197 A N 1.687 124.307 122.820 -0.334 0.000 1.873 197 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 197 A C 2.108 179.523 177.584 -0.282 0.000 1.193 197 A CA 1.366 53.255 52.037 -0.246 0.000 0.629 197 A CB -0.680 18.189 19.000 -0.218 0.000 0.826 197 A HN 0.249 nan 8.150 nan 0.000 0.447 198 L N 0.207 121.222 121.223 -0.348 0.000 2.043 198 L HA -0.213 4.127 4.340 -0.001 0.000 0.212 198 L C 1.535 178.331 176.870 -0.124 0.000 1.075 198 L CA 2.659 57.345 54.840 -0.257 0.000 0.752 198 L CB -0.932 40.955 42.059 -0.287 0.000 0.891 198 L HN 0.375 nan 8.230 nan 0.000 0.432 199 D N -1.483 118.806 120.400 -0.185 0.000 2.144 199 D HA -0.151 4.488 4.640 -0.001 0.000 0.200 199 D C 2.027 178.289 176.300 -0.064 0.000 0.978 199 D CA 1.562 55.484 54.000 -0.130 0.000 0.833 199 D CB -0.171 40.523 40.800 -0.177 0.000 0.961 199 D HN 0.599 nan 8.370 nan 0.000 0.470 200 H N 0.370 119.421 119.070 -0.031 0.000 2.357 200 H HA -0.007 4.549 4.556 -0.001 0.000 0.301 200 H C 2.306 177.613 175.328 -0.035 0.000 1.082 200 H CA 1.026 57.056 56.048 -0.031 0.000 1.342 200 H CB -0.060 29.680 29.762 -0.036 0.000 1.389 200 H HN 0.211 nan 8.280 nan 0.000 0.511 201 I N -1.046 119.563 120.570 0.066 0.000 2.676 201 I HA -0.100 4.070 4.170 -0.001 0.000 0.259 201 I C 1.447 177.588 176.117 0.039 0.000 1.194 201 I CA 1.198 62.513 61.300 0.025 0.000 1.473 201 I CB -0.221 37.765 38.000 -0.024 0.000 1.096 201 I HN 0.029 nan 8.210 nan 0.000 0.443 202 T N 1.194 115.778 114.554 0.050 0.000 2.995 202 T HA -0.095 4.254 4.350 -0.001 0.000 0.269 202 T C 1.910 176.612 174.700 0.004 0.000 1.091 202 T CA 1.818 63.949 62.100 0.052 0.000 1.128 202 T CB -0.509 68.374 68.868 0.025 0.000 0.891 202 T HN 0.694 nan 8.240 nan 0.000 0.492 203 T N 0.521 115.083 114.554 0.014 0.000 3.098 203 T HA 0.100 4.449 4.350 -0.001 0.000 0.266 203 T C 1.659 176.362 174.700 0.004 0.000 1.145 203 T CA 0.587 62.690 62.100 0.005 0.000 1.092 203 T CB -0.543 68.337 68.868 0.020 0.000 0.908 203 T HN 0.345 nan 8.240 nan 0.000 0.526 204 L N -0.679 120.551 121.223 0.011 0.000 2.477 204 L HA 0.434 4.774 4.340 -0.001 0.000 0.220 204 L C 0.614 177.492 176.870 0.013 0.000 1.106 204 L CA -0.292 54.553 54.840 0.008 0.000 0.851 204 L CB -0.027 42.034 42.059 0.003 0.000 0.994 204 L HN 0.242 nan 8.230 nan 0.000 0.462 205 L N 1.466 122.701 121.223 0.020 0.000 2.307 205 L HA 0.318 4.658 4.340 -0.001 0.000 0.282 205 L C 0.650 177.529 176.870 0.014 0.000 1.051 205 L CA -0.401 54.459 54.840 0.033 0.000 0.804 205 L CB 0.941 43.040 42.059 0.066 0.000 1.197 205 L HN 0.181 nan 8.230 nan 0.000 0.431 206 R N 4.593 125.110 120.500 0.028 0.000 2.738 206 R HA 0.372 4.712 4.340 -0.001 0.000 0.268 206 R C -2.410 173.886 176.300 -0.005 0.000 1.062 206 R CA -1.267 54.843 56.100 0.017 0.000 1.158 206 R CB -0.493 29.831 30.300 0.039 0.000 1.046 206 R HN 0.426 nan 8.270 nan 0.000 0.493 207 P HA 0.097 nan 4.420 nan 0.000 0.271 207 P C 0.264 177.544 177.300 -0.033 0.000 1.216 207 P CA 0.853 63.923 63.100 -0.049 0.000 0.771 207 P CB 1.137 32.810 31.700 -0.045 0.000 0.864 208 G N 1.692 110.456 108.800 -0.061 0.000 2.195 208 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.246 208 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.246 208 G C 0.618 175.468 174.900 -0.083 0.000 0.984 208 G CA -0.131 44.933 45.100 -0.060 0.000 0.633 208 G HN 0.879 nan 8.290 nan 0.000 0.525 209 G N -0.823 107.958 108.800 -0.032 0.000 2.616 209 G HA2 0.561 4.520 3.960 -0.001 0.000 0.268 209 G HA3 0.561 4.520 3.960 -0.001 0.000 0.268 209 G C -0.390 174.477 174.900 -0.056 0.000 1.213 209 G CA -0.343 44.789 45.100 0.054 0.000 0.926 209 G HN 0.459 nan 8.290 nan 0.000 0.523 210 H N -1.058 118.139 119.070 0.212 0.000 2.569 210 H HA 0.472 5.027 4.556 -0.001 0.000 0.357 210 H C -1.093 174.330 175.328 0.158 0.000 1.153 210 H CA -0.525 55.674 56.048 0.252 0.000 1.193 210 H CB 2.430 32.378 29.762 0.310 0.000 1.602 210 H HN 0.319 nan 8.280 nan 0.000 0.523 211 L N 3.108 124.465 121.223 0.223 0.000 2.356 211 L HA 0.363 4.702 4.340 -0.001 0.000 0.277 211 L C -1.498 175.344 176.870 -0.046 0.000 0.996 211 L CA -0.515 54.336 54.840 0.019 0.000 0.822 211 L CB 1.227 43.190 42.059 -0.160 0.000 1.256 211 L HN 0.450 nan 8.230 nan 0.000 0.413 212 L N 6.138 127.289 121.223 -0.120 0.000 2.280 212 L HA 0.513 4.852 4.340 -0.001 0.000 0.287 212 L C -1.014 175.712 176.870 -0.240 0.000 1.023 212 L CA -0.690 54.005 54.840 -0.242 0.000 0.819 212 L CB 1.536 43.488 42.059 -0.179 0.000 1.212 212 L HN 0.523 nan 8.230 nan 0.000 0.420 213 L N 5.420 126.445 121.223 -0.330 0.000 2.356 213 L HA 0.649 4.989 4.340 -0.001 0.000 0.277 213 L C -0.702 176.014 176.870 -0.256 0.000 0.996 213 L CA -0.052 54.672 54.840 -0.194 0.000 0.822 213 L CB 1.749 43.774 42.059 -0.057 0.000 1.256 213 L HN 0.392 nan 8.230 nan 0.000 0.413 214 I N 4.203 124.553 120.570 -0.367 0.000 2.545 214 I HA 0.864 5.034 4.170 -0.001 0.000 0.292 214 I C 0.243 175.594 176.117 -1.277 0.000 1.040 214 I CA -0.511 60.380 61.300 -0.681 0.000 1.068 214 I CB 2.054 39.815 38.000 -0.399 0.000 1.251 214 I HN 0.742 nan 8.210 nan 0.000 0.424 215 G N 3.083 110.700 108.800 -1.971 0.000 2.550 215 G HA2 0.663 4.622 3.960 -0.001 0.000 0.293 215 G HA3 0.663 4.622 3.960 -0.001 0.000 0.293 215 G C -1.845 172.688 174.900 -0.612 0.000 1.402 215 G CA -0.556 43.699 45.100 -1.408 0.000 0.784 215 G HN 0.740 nan 8.290 nan 0.000 0.482 216 A N -0.429 122.469 122.820 0.130 0.000 2.363 216 A HA 0.734 5.054 4.320 -0.001 0.000 0.270 216 A C -0.189 177.579 177.584 0.308 0.000 1.121 216 A CA -0.218 51.989 52.037 0.283 0.000 0.800 216 A CB 0.343 19.499 19.000 0.260 0.000 1.052 216 A HN 0.649 nan 8.150 nan 0.000 0.493 217 L N 1.942 123.308 121.223 0.238 0.000 2.295 217 L HA 0.376 4.715 4.340 -0.001 0.000 0.285 217 L C 0.128 177.040 176.870 0.070 0.000 1.035 217 L CA -0.435 54.511 54.840 0.176 0.000 0.806 217 L CB 1.147 43.306 42.059 0.166 0.000 1.214 217 L HN 0.830 nan 8.230 nan 0.000 0.426 218 E N 1.019 121.239 120.200 0.033 0.000 2.440 218 E HA -0.247 4.103 4.350 -0.001 0.000 0.246 218 E C -0.190 176.410 176.600 0.000 0.000 1.165 218 E CA 0.830 57.233 56.400 0.006 0.000 0.726 218 E CB -1.069 28.627 29.700 -0.006 0.000 1.271 218 E HN 0.645 nan 8.360 nan 0.000 0.397 219 E N -0.128 120.084 120.200 0.020 0.000 2.216 219 E HA 0.340 4.690 4.350 -0.001 0.000 0.279 219 E C 0.907 177.530 176.600 0.037 0.000 0.997 219 E CA 0.491 56.887 56.400 -0.007 0.000 0.817 219 E CB 0.770 30.483 29.700 0.022 0.000 1.096 219 E HN 0.153 nan 8.360 nan 0.000 0.393 220 S N 4.436 120.147 115.700 0.018 0.000 2.549 220 S HA 0.169 4.639 4.470 -0.001 0.000 0.225 220 S C -0.090 174.676 174.600 0.277 0.000 1.039 220 S CA -0.740 57.546 58.200 0.144 0.000 0.942 220 S CB 0.258 63.566 63.200 0.180 0.000 0.881 220 S HN 0.596 nan 8.310 nan 0.000 0.503 221 W N 0.372 121.756 121.300 0.139 0.000 3.146 221 W HA 0.672 5.331 4.660 -0.000 0.000 0.319 221 W C -2.044 174.619 176.519 0.240 0.000 1.258 221 W CA -1.614 55.815 57.345 0.141 0.000 1.189 221 W CB 0.266 29.756 29.460 0.050 0.000 1.412 221 W HN 0.185 nan 8.180 nan 0.000 0.567 222 Y N 0.177 120.691 120.300 0.356 0.000 2.609 222 Y HA 0.759 5.309 4.550 -0.000 0.000 0.336 222 Y C -1.682 174.439 175.900 0.369 0.000 1.129 222 Y CA -1.732 56.518 58.100 0.249 0.000 1.040 222 Y CB 1.244 39.759 38.460 0.092 0.000 1.310 222 Y HN 0.390 nan 8.280 nan 0.000 0.460 223 L N 2.811 124.218 121.223 0.306 0.000 2.343 223 L HA 0.845 5.185 4.340 -0.001 0.000 0.275 223 L C -0.020 176.903 176.870 0.089 0.000 1.056 223 L CA -1.102 53.805 54.840 0.112 0.000 0.804 223 L CB 1.902 44.063 42.059 0.170 0.000 1.203 223 L HN 0.964 nan 8.230 nan 0.000 0.440 224 A N 1.901 124.690 122.820 -0.052 0.000 3.365 224 A HA 0.644 4.963 4.320 -0.001 0.000 0.258 224 A C 0.386 177.876 177.584 -0.156 0.000 0.964 224 A CA 0.199 52.170 52.037 -0.110 0.000 0.988 224 A CB 0.176 18.974 19.000 -0.336 0.000 1.193 224 A HN 1.029 nan 8.150 nan 0.000 0.508 225 G N 0.423 109.178 108.800 -0.074 0.000 2.848 225 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.246 225 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.246 225 G C 0.771 175.641 174.900 -0.049 0.000 1.374 225 G CA 0.303 45.367 45.100 -0.060 0.000 0.982 225 G HN 0.271 nan 8.290 nan 0.000 0.563 226 E N 1.300 121.471 120.200 -0.048 0.000 2.072 226 E HA 0.225 4.574 4.350 -0.001 0.000 0.190 226 E C 1.896 178.461 176.600 -0.059 0.000 0.982 226 E CA 1.024 57.398 56.400 -0.043 0.000 0.803 226 E CB -0.579 29.104 29.700 -0.028 0.000 0.755 226 E HN 1.149 nan 8.360 nan 0.000 0.453 227 A N 2.247 125.026 122.820 -0.068 0.000 2.515 227 A HA 0.074 4.393 4.320 -0.001 0.000 0.263 227 A C 0.349 177.852 177.584 -0.135 0.000 1.096 227 A CA 0.167 52.147 52.037 -0.095 0.000 0.769 227 A CB -0.301 18.647 19.000 -0.088 0.000 1.040 227 A HN 0.041 nan 8.150 nan 0.000 0.505 228 R N 3.130 123.549 120.500 -0.134 0.000 2.229 228 R HA 0.567 4.907 4.340 -0.001 0.000 0.332 228 R C -1.332 174.870 176.300 -0.163 0.000 0.989 228 R CA -0.394 55.624 56.100 -0.137 0.000 0.842 228 R CB 0.355 30.568 30.300 -0.145 0.000 1.119 228 R HN 0.701 nan 8.270 nan 0.000 0.456 229 L N 2.656 123.729 121.223 -0.250 0.000 2.331 229 L HA 0.467 4.806 4.340 -0.001 0.000 0.275 229 L C 0.060 176.920 176.870 -0.017 0.000 1.022 229 L CA -0.693 53.978 54.840 -0.282 0.000 0.812 229 L CB 2.261 43.924 42.059 -0.661 0.000 1.257 229 L HN 0.566 nan 8.230 nan 0.000 0.435 230 T N 1.776 116.362 114.554 0.054 0.000 2.799 230 T HA 0.595 4.945 4.350 -0.001 0.000 0.286 230 T C -0.398 174.437 174.700 0.225 0.000 0.973 230 T CA -0.386 61.808 62.100 0.157 0.000 1.035 230 T CB 1.382 70.315 68.868 0.109 0.000 0.932 230 T HN 0.230 nan 8.240 nan 0.000 0.469 231 V N 3.284 123.346 119.914 0.247 0.000 2.656 231 V HA 0.429 4.548 4.120 -0.001 0.000 0.307 231 V C 0.109 176.308 176.094 0.176 0.000 1.051 231 V CA -1.059 61.391 62.300 0.250 0.000 0.893 231 V CB 2.010 33.998 31.823 0.275 0.000 0.999 231 V HN 0.696 nan 8.190 nan 0.000 0.426 232 V N 7.378 127.387 119.914 0.160 0.000 2.446 232 V HA 0.315 4.435 4.120 -0.001 0.000 0.276 232 V C -1.954 174.167 176.094 0.046 0.000 1.030 232 V CA -1.280 61.074 62.300 0.091 0.000 1.033 232 V CB 1.255 33.125 31.823 0.078 0.000 0.993 232 V HN 0.836 nan 8.190 nan 0.000 0.477 233 P HA 0.250 nan 4.420 nan 0.000 0.282 233 P C -0.658 176.605 177.300 -0.062 0.000 1.274 233 P CA 0.169 63.271 63.100 0.004 0.000 0.770 233 P CB 1.162 32.871 31.700 0.015 0.000 0.867 234 V N 1.212 121.067 119.914 -0.099 0.000 2.815 234 V HA 0.829 4.949 4.120 -0.001 0.000 0.314 234 V C 0.128 176.138 176.094 -0.140 0.000 1.064 234 V CA -0.954 61.227 62.300 -0.198 0.000 0.952 234 V CB 1.677 33.248 31.823 -0.419 0.000 1.020 234 V HN 0.616 nan 8.190 nan 0.000 0.439 235 S N 0.908 116.511 115.700 -0.161 0.000 2.722 235 S HA 0.441 4.911 4.470 -0.001 0.000 0.292 235 S C 0.847 175.345 174.600 -0.171 0.000 1.135 235 S CA 0.239 58.369 58.200 -0.116 0.000 1.003 235 S CB 1.583 64.731 63.200 -0.086 0.000 1.067 235 S HN 1.014 nan 8.310 nan 0.000 0.546 236 E N 0.396 120.529 120.200 -0.112 0.000 2.058 236 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 236 E C 1.386 177.904 176.600 -0.138 0.000 0.997 236 E CA 1.615 57.940 56.400 -0.126 0.000 0.801 236 E CB -0.198 29.485 29.700 -0.028 0.000 0.746 236 E HN 0.720 nan 8.360 nan 0.000 0.450 237 E N 0.757 120.899 120.200 -0.096 0.000 2.110 237 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 237 E C 1.852 178.390 176.600 -0.103 0.000 0.988 237 E CA 1.253 57.604 56.400 -0.081 0.000 0.804 237 E CB -0.115 29.552 29.700 -0.055 0.000 0.745 237 E HN 0.376 nan 8.360 nan 0.000 0.458 238 E N -0.313 119.805 120.200 -0.137 0.000 2.077 238 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 238 E C 2.051 178.535 176.600 -0.193 0.000 0.989 238 E CA 1.179 57.481 56.400 -0.163 0.000 0.800 238 E CB 0.012 29.587 29.700 -0.208 0.000 0.746 238 E HN 0.066 nan 8.360 nan 0.000 0.452 239 V N 1.077 120.822 119.914 -0.280 0.000 2.307 239 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 239 V C 2.424 178.421 176.094 -0.162 0.000 1.045 239 V CA 1.819 63.938 62.300 -0.302 0.000 1.024 239 V CB -0.478 30.948 31.823 -0.662 0.000 0.651 239 V HN 0.211 nan 8.190 nan 0.000 0.449 240 R N 0.077 120.490 120.500 -0.144 0.000 2.083 240 R HA -0.267 4.073 4.340 -0.001 0.000 0.237 240 R C 2.366 178.640 176.300 -0.045 0.000 1.137 240 R CA 2.299 58.350 56.100 -0.082 0.000 0.951 240 R CB -0.259 30.003 30.300 -0.063 0.000 0.851 240 R HN 0.545 nan 8.270 nan 0.000 0.434 241 E N 0.325 120.499 120.200 -0.045 0.000 2.051 241 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 241 E C 1.693 178.298 176.600 0.010 0.000 0.991 241 E CA 1.827 58.215 56.400 -0.020 0.000 0.799 241 E CB -0.298 29.386 29.700 -0.028 0.000 0.748 241 E HN 0.436 nan 8.360 nan 0.000 0.449 242 A N 0.371 123.208 122.820 0.028 0.000 1.908 242 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 242 A C 2.351 179.986 177.584 0.086 0.000 1.181 242 A CA 1.554 53.644 52.037 0.089 0.000 0.627 242 A CB -0.789 18.345 19.000 0.223 0.000 0.818 242 A HN 0.349 nan 8.150 nan 0.000 0.445 243 L N -0.830 120.426 121.223 0.056 0.000 2.017 243 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 243 L C 2.571 179.548 176.870 0.179 0.000 1.073 243 L CA 1.193 56.085 54.840 0.086 0.000 0.745 243 L CB -0.541 41.489 42.059 -0.048 0.000 0.894 243 L HN 0.245 nan 8.230 nan 0.000 0.432 244 V N -0.138 119.825 119.914 0.082 0.000 2.287 244 V HA -0.315 3.805 4.120 -0.001 0.000 0.248 244 V C 2.560 178.679 176.094 0.042 0.000 1.053 244 V CA 1.980 64.313 62.300 0.055 0.000 1.027 244 V CB -0.579 31.254 31.823 0.017 0.000 0.646 244 V HN 0.422 nan 8.190 nan 0.000 0.447 245 R N -0.214 120.309 120.500 0.040 0.000 2.328 245 R HA -0.055 4.285 4.340 -0.001 0.000 0.207 245 R C 1.824 178.136 176.300 0.019 0.000 1.056 245 R CA 1.242 57.355 56.100 0.023 0.000 1.016 245 R CB -0.145 30.170 30.300 0.026 0.000 0.872 245 R HN 0.452 nan 8.270 nan 0.000 0.471 246 S N -1.558 114.173 115.700 0.052 0.000 2.539 246 S HA 0.260 4.730 4.470 -0.001 0.000 0.221 246 S C 0.600 175.124 174.600 -0.127 0.000 0.987 246 S CA 0.300 58.510 58.200 0.017 0.000 0.929 246 S CB 1.494 64.782 63.200 0.148 0.000 0.832 246 S HN 0.595 nan 8.310 nan 0.000 0.492 247 G N 0.911 109.643 108.800 -0.114 0.000 2.135 247 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.183 247 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.183 247 G C -0.410 174.297 174.900 -0.321 0.000 1.004 247 G CA -0.573 44.397 45.100 -0.217 0.000 0.677 247 G HN 0.413 nan 8.290 nan 0.000 0.512 248 Y N 0.020 120.286 120.300 -0.057 0.000 2.420 248 Y HA 0.637 5.187 4.550 -0.001 0.000 0.334 248 Y C 0.673 176.524 175.900 -0.081 0.000 1.094 248 Y CA -0.860 57.198 58.100 -0.071 0.000 1.126 248 Y CB 1.451 39.872 38.460 -0.066 0.000 1.217 248 Y HN 0.082 nan 8.280 nan 0.000 0.462 249 K N 1.929 122.370 120.400 0.069 0.000 2.227 249 K HA 0.496 4.816 4.320 -0.001 0.000 0.280 249 K C -1.352 175.216 176.600 -0.053 0.000 1.041 249 K CA -0.491 55.787 56.287 -0.015 0.000 0.905 249 K CB 0.759 33.218 32.500 -0.069 0.000 1.068 249 K HN 0.504 nan 8.250 nan 0.000 0.470 250 V N 6.685 126.555 119.914 -0.072 0.000 2.389 250 V HA 0.140 4.260 4.120 -0.001 0.000 0.264 250 V C 1.177 177.159 176.094 -0.188 0.000 1.049 250 V CA -0.307 61.924 62.300 -0.115 0.000 0.932 250 V CB 0.892 32.672 31.823 -0.072 0.000 1.011 250 V HN 0.804 nan 8.190 nan 0.000 0.475 251 R N 2.360 122.655 120.500 -0.341 0.000 2.189 251 R HA 0.211 4.551 4.340 -0.001 0.000 0.203 251 R C -0.082 176.068 176.300 -0.250 0.000 1.012 251 R CA 0.291 56.090 56.100 -0.501 0.000 1.015 251 R CB 0.271 29.801 30.300 -1.284 0.000 0.938 251 R HN 0.742 nan 8.270 nan 0.000 0.472 252 D N -0.421 119.934 120.400 -0.075 0.000 2.878 252 D HA 0.260 4.900 4.640 -0.001 0.000 0.211 252 D C -2.060 174.318 176.300 0.130 0.000 1.271 252 D CA -0.504 53.565 54.000 0.116 0.000 0.845 252 D CB 1.303 42.312 40.800 0.347 0.000 1.679 252 D HN -0.172 nan 8.370 nan 0.000 0.536 253 L N 4.131 125.443 121.223 0.148 0.000 2.504 253 L HA 0.584 4.924 4.340 -0.001 0.000 0.265 253 L C -1.223 175.795 176.870 0.245 0.000 0.975 253 L CA -0.245 54.697 54.840 0.169 0.000 0.864 253 L CB 1.075 43.180 42.059 0.078 0.000 1.212 253 L HN 0.538 nan 8.230 nan 0.000 0.416 254 R N 2.153 122.884 120.500 0.385 0.000 2.854 254 R HA 0.942 5.282 4.340 -0.001 0.000 0.271 254 R C -0.994 175.646 176.300 0.566 0.000 0.996 254 R CA -0.878 55.486 56.100 0.440 0.000 0.961 254 R CB 1.757 32.332 30.300 0.459 0.000 1.182 254 R HN 0.428 nan 8.270 nan 0.000 0.479 255 T N 1.221 116.053 114.554 0.464 0.000 2.848 255 T HA 0.272 4.622 4.350 -0.001 0.000 0.285 255 T C -1.759 173.008 174.700 0.113 0.000 0.995 255 T CA -0.586 61.694 62.100 0.300 0.000 0.970 255 T CB 0.980 69.943 68.868 0.158 0.000 0.976 255 T HN 0.521 nan 8.240 nan 0.000 0.441 256 Y N 3.668 123.724 120.300 -0.406 0.000 2.328 256 Y HA 0.614 5.164 4.550 -0.000 0.000 0.337 256 Y C -0.714 174.946 175.900 -0.399 0.000 0.966 256 Y CA -1.297 56.347 58.100 -0.761 0.000 1.136 256 Y CB 0.606 37.972 38.460 -1.823 0.000 1.170 256 Y HN 0.570 nan 8.280 nan 0.000 0.470 257 I N 7.623 127.734 120.570 -0.765 0.000 2.352 257 I HA 0.125 4.294 4.170 -0.001 0.000 0.290 257 I C -0.025 175.669 176.117 -0.704 0.000 1.036 257 I CA -0.643 60.337 61.300 -0.534 0.000 1.336 257 I CB 1.005 38.797 38.000 -0.347 0.000 1.407 257 I HN 0.648 nan 8.210 nan 0.000 0.497 258 M N 10.032 129.416 119.600 -0.360 0.000 2.303 258 M HA 0.195 4.675 4.480 -0.001 0.000 0.350 258 M C -2.265 173.917 176.300 -0.196 0.000 1.518 258 M CA -1.371 53.797 55.300 -0.218 0.000 1.070 258 M CB -0.201 32.341 32.600 -0.096 0.000 1.910 258 M HN 0.202 nan 8.290 nan 0.000 0.458 259 P HA 0.184 nan 4.420 nan 0.000 0.271 259 P C -0.145 177.148 177.300 -0.012 0.000 1.218 259 P CA -0.109 62.966 63.100 -0.042 0.000 0.780 259 P CB 0.538 32.304 31.700 0.110 0.000 0.901 260 A N 3.048 125.877 122.820 0.016 0.000 1.903 260 A HA -0.268 4.052 4.320 -0.001 0.000 0.219 260 A C 1.949 179.548 177.584 0.024 0.000 1.191 260 A CA 2.065 54.109 52.037 0.012 0.000 0.638 260 A CB -1.825 17.188 19.000 0.022 0.000 0.823 260 A HN 0.826 nan 8.150 nan 0.000 0.451 261 H N -0.568 118.481 119.070 -0.035 0.000 2.545 261 H HA 0.102 4.658 4.556 -0.001 0.000 0.282 261 H C 1.287 176.595 175.328 -0.033 0.000 1.020 261 H CA 1.331 57.361 56.048 -0.030 0.000 1.243 261 H CB -0.359 29.388 29.762 -0.025 0.000 1.377 261 H HN 0.469 nan 8.280 nan 0.000 0.581 262 L N 0.212 121.139 121.223 -0.492 0.000 2.640 262 L HA 0.141 4.481 4.340 -0.001 0.000 0.230 262 L C 0.602 177.337 176.870 -0.224 0.000 1.123 262 L CA -0.009 54.569 54.840 -0.437 0.000 0.900 262 L CB 0.264 42.096 42.059 -0.378 0.000 1.146 262 L HN 0.050 nan 8.230 nan 0.000 0.484 263 Q N 1.067 120.776 119.800 -0.152 0.000 2.423 263 Q HA 0.119 4.459 4.340 -0.001 0.000 0.235 263 Q C 0.879 176.832 176.000 -0.078 0.000 1.100 263 Q CA 0.134 55.871 55.803 -0.110 0.000 0.908 263 Q CB 1.100 29.788 28.738 -0.082 0.000 1.312 263 Q HN 0.247 nan 8.270 nan 0.000 0.497 264 T N -2.138 112.366 114.554 -0.083 0.000 3.054 264 T HA 0.298 4.647 4.350 -0.001 0.000 0.255 264 T C 1.107 175.808 174.700 0.002 0.000 1.035 264 T CA 0.316 62.386 62.100 -0.050 0.000 0.941 264 T CB 0.521 69.344 68.868 -0.075 0.000 1.026 264 T HN 0.628 nan 8.240 nan 0.000 0.533 265 G N 1.326 110.142 108.800 0.027 0.000 2.175 265 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.244 265 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.244 265 G C 0.918 175.952 174.900 0.222 0.000 0.982 265 G CA 0.464 45.651 45.100 0.145 0.000 0.641 265 G HN 1.210 nan 8.290 nan 0.000 0.527 266 V N -1.635 118.327 119.914 0.080 0.000 3.129 266 V HA 0.473 4.593 4.120 -0.001 0.000 0.259 266 V C 0.559 176.677 176.094 0.041 0.000 1.116 266 V CA 1.640 64.010 62.300 0.117 0.000 1.127 266 V CB -0.303 31.529 31.823 0.017 0.000 0.742 266 V HN 0.799 nan 8.190 nan 0.000 0.474 267 D N -0.653 119.524 120.400 -0.371 0.000 2.779 267 D HA 0.258 4.897 4.640 -0.001 0.000 0.331 267 D C -0.868 174.750 176.300 -1.138 0.000 1.331 267 D CA 0.146 53.553 54.000 -0.988 0.000 0.866 267 D CB 0.188 40.750 40.800 -0.397 0.000 1.409 267 D HN 0.140 nan 8.370 nan 0.000 0.486 268 D N -0.119 119.598 120.400 -1.138 0.000 2.772 268 D HA 0.156 4.796 4.640 -0.001 0.000 0.272 268 D C -0.273 175.836 176.300 -0.318 0.000 1.314 268 D CA -0.457 53.185 54.000 -0.598 0.000 0.835 268 D CB 0.007 40.507 40.800 -0.501 0.000 1.080 268 D HN 0.242 nan 8.370 nan 0.000 0.482 269 V N 1.289 121.040 119.914 -0.272 0.000 2.572 269 V HA 0.066 4.186 4.120 -0.001 0.000 0.291 269 V C 0.851 176.884 176.094 -0.101 0.000 1.039 269 V CA 0.084 62.299 62.300 -0.141 0.000 1.055 269 V CB 1.160 32.915 31.823 -0.112 0.000 0.969 269 V HN 0.023 nan 8.190 nan 0.000 0.482 270 K N 5.131 125.495 120.400 -0.060 0.000 2.323 270 K HA 0.395 4.715 4.320 -0.001 0.000 0.197 270 K C 0.567 177.132 176.600 -0.057 0.000 1.043 270 K CA 0.950 57.203 56.287 -0.057 0.000 0.997 270 K CB 0.484 32.959 32.500 -0.041 0.000 0.807 270 K HN 0.917 nan 8.250 nan 0.000 0.497 271 G N -0.528 108.262 108.800 -0.017 0.000 2.430 271 G HA2 0.427 4.387 3.960 -0.001 0.000 0.300 271 G HA3 0.427 4.387 3.960 -0.001 0.000 0.300 271 G C -1.764 173.185 174.900 0.082 0.000 1.330 271 G CA -0.628 44.469 45.100 -0.005 0.000 0.813 271 G HN -0.169 nan 8.290 nan 0.000 0.487 272 V N 0.303 120.263 119.914 0.077 0.000 2.789 272 V HA 0.749 4.869 4.120 -0.001 0.000 0.311 272 V C -0.755 175.453 176.094 0.191 0.000 1.073 272 V CA -0.722 61.645 62.300 0.111 0.000 0.921 272 V CB 1.468 33.349 31.823 0.097 0.000 1.009 272 V HN 0.971 nan 8.190 nan 0.000 0.426 273 F N 2.725 122.810 119.950 0.225 0.000 2.492 273 F HA 0.883 5.410 4.527 -0.001 0.000 0.327 273 F C -1.234 174.816 175.800 0.415 0.000 1.079 273 F CA -1.505 56.677 58.000 0.303 0.000 0.967 273 F CB 1.494 40.578 39.000 0.140 0.000 1.169 273 F HN 0.395 nan 8.300 nan 0.000 0.472 274 F N 2.604 122.841 119.950 0.479 0.000 2.518 274 F HA 0.813 5.339 4.527 -0.001 0.000 0.323 274 F C -1.283 174.677 175.800 0.267 0.000 1.129 274 F CA -1.027 57.104 58.000 0.218 0.000 0.920 274 F CB 1.438 40.425 39.000 -0.021 0.000 1.160 274 F HN 0.934 nan 8.300 nan 0.000 0.440 275 A N 5.561 128.035 122.820 -0.577 0.000 2.330 275 A HA 0.566 4.886 4.320 -0.001 0.000 0.313 275 A C -2.287 174.918 177.584 -0.632 0.000 1.124 275 A CA -0.459 51.341 52.037 -0.394 0.000 0.774 275 A CB 0.578 19.519 19.000 -0.098 0.000 1.198 275 A HN 0.820 nan 8.150 nan 0.000 0.465 276 W N 3.390 124.381 121.300 -0.515 0.000 2.329 276 W HA 0.688 5.347 4.660 -0.001 0.000 0.312 276 W C -0.552 175.873 176.519 -0.156 0.000 1.054 276 W CA -1.213 55.953 57.345 -0.298 0.000 1.245 276 W CB 0.977 30.380 29.460 -0.095 0.000 1.255 276 W HN 0.957 nan 8.180 nan 0.000 0.436 277 A N 5.335 128.224 122.820 0.116 0.000 2.435 277 A HA 0.643 4.963 4.320 -0.001 0.000 0.304 277 A C -1.445 176.192 177.584 0.089 0.000 1.064 277 A CA -0.768 51.220 52.037 -0.081 0.000 0.727 277 A CB 1.926 20.734 19.000 -0.321 0.000 1.284 277 A HN 0.615 nan 8.150 nan 0.000 0.415 278 Q N 1.462 121.294 119.800 0.052 0.000 2.333 278 Q HA 0.384 4.724 4.340 -0.001 0.000 0.268 278 Q C -0.595 175.468 176.000 0.105 0.000 1.007 278 Q CA -0.611 55.178 55.803 -0.024 0.000 0.810 278 Q CB 1.198 29.787 28.738 -0.248 0.000 1.264 278 Q HN 0.701 nan 8.270 nan 0.000 0.452 279 K N 3.199 123.639 120.400 0.066 0.000 2.416 279 K HA 0.123 4.443 4.320 -0.001 0.000 0.283 279 K C -0.853 175.639 176.600 -0.179 0.000 1.037 279 K CA -0.252 55.906 56.287 -0.215 0.000 0.995 279 K CB 0.631 32.975 32.500 -0.260 0.000 0.938 279 K HN 0.449 nan 8.250 nan 0.000 0.475 280 V N 3.924 123.719 119.914 -0.199 0.000 2.614 280 V HA 0.479 4.599 4.120 -0.001 0.000 0.291 280 V C 0.814 176.837 176.094 -0.117 0.000 1.049 280 V CA 0.998 63.220 62.300 -0.130 0.000 1.038 280 V CB 0.768 32.526 31.823 -0.109 0.000 0.980 280 V HN 1.093 nan 8.190 nan 0.000 0.481 281 G N 0.000 108.751 108.800 -0.081 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 45.062 45.100 -0.062 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925