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 3k5c_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.666 176.600 0.110 0.000 1.382 1 E CA 0.000 56.454 56.400 0.090 0.000 0.976 1 E CB 0.000 29.755 29.700 0.092 0.000 0.812 2 M N 1.151 120.809 119.600 0.096 0.000 2.382 2 M HA 0.178 4.717 4.480 0.098 0.000 0.247 2 M C 0.359 176.701 176.300 0.070 0.000 1.104 2 M CA 0.184 55.547 55.300 0.104 0.000 1.030 2 M CB 1.318 33.988 32.600 0.117 0.000 1.424 2 M HN -0.193 nan 8.290 nan 0.000 0.486 3 V N 2.201 122.145 119.914 0.049 0.000 2.673 3 V HA -0.087 4.092 4.120 0.098 0.000 0.303 3 V C 0.570 176.660 176.094 -0.007 0.000 1.046 3 V CA 0.830 63.144 62.300 0.023 0.000 1.126 3 V CB 0.571 32.401 31.823 0.011 0.000 0.934 3 V HN 0.590 nan 8.190 nan 0.000 0.487 4 D N 2.841 123.234 120.400 -0.012 0.000 2.907 4 D HA -0.178 4.521 4.640 0.098 0.000 0.226 4 D C 0.835 177.094 176.300 -0.068 0.000 1.141 4 D CA 1.080 55.059 54.000 -0.037 0.000 0.779 4 D CB -0.831 39.940 40.800 -0.048 0.000 1.095 4 D HN 0.865 nan 8.370 nan 0.000 0.430 5 N N -0.008 118.670 118.700 -0.037 0.000 2.270 5 N HA 0.068 4.867 4.740 0.098 0.000 0.198 5 N C 0.212 175.710 175.510 -0.019 0.000 1.117 5 N CA 0.067 53.094 53.050 -0.037 0.000 0.845 5 N CB 0.050 38.570 38.487 0.055 0.000 0.980 5 N HN 0.383 nan 8.380 nan 0.000 0.486 6 L N 0.463 121.666 121.223 -0.034 0.000 2.334 6 L HA 0.567 4.966 4.340 0.098 0.000 0.276 6 L C 0.130 176.919 176.870 -0.134 0.000 1.014 6 L CA -0.843 53.962 54.840 -0.059 0.000 0.815 6 L CB 1.553 43.624 42.059 0.019 0.000 1.268 6 L HN -0.081 nan 8.230 nan 0.000 0.428 7 R N 1.191 121.442 120.500 -0.416 0.000 2.867 7 R HA 0.878 5.277 4.340 0.098 0.000 0.268 7 R C -0.529 175.292 176.300 -0.800 0.000 1.014 7 R CA -0.900 54.882 56.100 -0.531 0.000 0.946 7 R CB 2.241 32.234 30.300 -0.511 0.000 1.208 7 R HN 0.834 nan 8.270 nan 0.000 0.477 8 G N 0.866 109.422 108.800 -0.408 0.000 2.523 8 G HA2 0.444 4.462 3.960 0.098 0.000 0.291 8 G HA3 0.444 4.462 3.960 0.098 0.000 0.291 8 G C -1.687 173.162 174.900 -0.085 0.000 1.450 8 G CA -0.677 44.285 45.100 -0.230 0.000 0.790 8 G HN 0.139 nan 8.290 nan 0.000 0.496 9 K N 0.381 120.780 120.400 -0.002 0.000 2.159 9 K HA 0.678 5.056 4.320 0.098 0.000 0.266 9 K C 0.466 177.018 176.600 -0.081 0.000 0.975 9 K CA -0.575 55.696 56.287 -0.026 0.000 0.865 9 K CB 1.771 34.279 32.500 0.012 0.000 1.087 9 K HN 0.502 nan 8.250 nan 0.000 0.446 10 S N 1.380 117.036 115.700 -0.074 0.000 2.575 10 S HA 0.269 4.798 4.470 0.098 0.000 0.295 10 S C 1.226 175.804 174.600 -0.037 0.000 1.267 10 S CA 1.326 59.486 58.200 -0.066 0.000 1.074 10 S CB -0.549 62.637 63.200 -0.024 0.000 0.829 10 S HN 0.870 nan 8.310 nan 0.000 0.497 11 G N 4.045 112.827 108.800 -0.030 0.000 2.184 11 G HA2 -0.246 3.773 3.960 0.098 0.000 0.264 11 G HA3 -0.246 3.773 3.960 0.098 0.000 0.264 11 G C 0.467 175.378 174.900 0.019 0.000 0.975 11 G CA 0.692 45.796 45.100 0.006 0.000 0.642 11 G HN 0.734 nan 8.290 nan 0.000 0.536 12 Q N -0.194 119.616 119.800 0.017 0.000 2.171 12 Q HA 0.463 4.861 4.340 0.098 0.000 0.218 12 Q C 0.967 177.109 176.000 0.237 0.000 0.822 12 Q CA 0.269 56.133 55.803 0.101 0.000 0.987 12 Q CB 1.521 30.295 28.738 0.060 0.000 1.144 12 Q HN 1.680 nan 8.270 nan 0.000 0.494 13 G N 0.939 109.781 108.800 0.070 0.000 2.712 13 G HA2 -0.218 3.801 3.960 0.098 0.000 0.686 13 G HA3 -0.218 3.801 3.960 0.098 0.000 0.686 13 G C -1.266 173.608 174.900 -0.043 0.000 1.181 13 G CA -0.998 44.129 45.100 0.045 0.000 0.762 13 G HN 0.140 nan 8.290 nan 0.000 0.641 14 Y N 0.497 120.792 120.300 -0.008 0.000 2.308 14 Y HA 0.620 5.229 4.550 0.098 0.000 0.329 14 Y C 0.889 176.759 175.900 -0.050 0.000 1.111 14 Y CA 0.181 58.245 58.100 -0.061 0.000 1.179 14 Y CB 1.260 39.672 38.460 -0.080 0.000 1.201 14 Y HN 0.764 nan 8.280 nan 0.000 0.483 15 Y N 0.270 120.626 120.300 0.093 0.000 2.545 15 Y HA 0.801 5.415 4.550 0.107 0.000 0.348 15 Y C -1.571 174.367 175.900 0.063 0.000 1.002 15 Y CA -1.743 56.375 58.100 0.030 0.000 1.039 15 Y CB 0.890 39.401 38.460 0.084 0.000 1.271 15 Y HN 0.421 nan 8.280 nan 0.000 0.467 16 V N 1.810 121.859 119.914 0.225 0.000 2.864 16 V HA 0.424 4.602 4.120 0.098 0.000 0.314 16 V C -0.731 175.494 176.094 0.219 0.000 1.073 16 V CA -0.848 61.546 62.300 0.157 0.000 0.956 16 V CB 1.806 33.660 31.823 0.053 0.000 1.023 16 V HN 0.995 nan 8.190 nan 0.000 0.435 17 E N 5.045 125.371 120.200 0.211 0.000 2.313 17 E HA 0.501 4.910 4.350 0.098 0.000 0.276 17 E C -0.880 175.775 176.600 0.091 0.000 1.031 17 E CA -0.292 56.216 56.400 0.179 0.000 0.857 17 E CB 0.940 30.764 29.700 0.207 0.000 1.040 17 E HN 0.694 nan 8.360 nan 0.000 0.408 18 M N 2.004 121.643 119.600 0.064 0.000 2.631 18 M HA 0.319 4.858 4.480 0.098 0.000 0.288 18 M C -0.686 175.632 176.300 0.030 0.000 1.260 18 M CA -0.969 54.342 55.300 0.018 0.000 0.842 18 M CB 2.492 35.080 32.600 -0.019 0.000 1.743 18 M HN 0.547 nan 8.290 nan 0.000 0.461 19 T N -0.327 114.239 114.554 0.021 0.000 2.863 19 T HA 0.813 5.221 4.350 0.098 0.000 0.285 19 T C -0.649 174.072 174.700 0.035 0.000 1.009 19 T CA -0.797 61.320 62.100 0.028 0.000 0.989 19 T CB 1.502 70.384 68.868 0.023 0.000 1.004 19 T HN 0.674 nan 8.240 nan 0.000 0.455 20 V N -0.881 119.045 119.914 0.020 0.000 2.656 20 V HA 0.988 5.167 4.120 0.098 0.000 0.307 20 V C 0.404 176.542 176.094 0.074 0.000 1.051 20 V CA 0.110 62.409 62.300 -0.001 0.000 0.893 20 V CB 0.576 32.261 31.823 -0.231 0.000 0.999 20 V HN 1.981 nan 8.190 nan 0.000 0.426 21 G N 3.085 111.961 108.800 0.127 0.000 2.707 21 G HA2 0.127 4.145 3.960 0.098 0.000 0.686 21 G HA3 0.127 4.145 3.960 0.098 0.000 0.686 21 G C -0.463 174.513 174.900 0.128 0.000 1.315 21 G CA -0.326 44.889 45.100 0.193 0.000 0.832 21 G HN 1.709 nan 8.290 nan 0.000 0.573 22 S N 2.647 118.420 115.700 0.121 0.000 2.659 22 S HA 0.725 5.254 4.470 0.098 0.000 0.312 22 S C -2.118 172.522 174.600 0.068 0.000 1.114 22 S CA -0.720 57.528 58.200 0.081 0.000 1.063 22 S CB 2.571 65.814 63.200 0.072 0.000 0.996 22 S HN 0.791 nan 8.310 nan 0.000 0.478 23 P HA 0.309 nan 4.420 nan 0.000 0.274 23 P C -2.929 174.402 177.300 0.052 0.000 1.246 23 P CA -1.809 61.317 63.100 0.043 0.000 0.795 23 P CB -0.777 30.939 31.700 0.028 0.000 1.006 24 P HA 0.090 nan 4.420 nan 0.000 0.263 24 P C -0.494 176.832 177.300 0.043 0.000 1.195 24 P CA 0.650 63.778 63.100 0.046 0.000 0.762 24 P CB 0.077 31.795 31.700 0.030 0.000 0.799 25 Q N 1.594 121.429 119.800 0.059 0.000 2.290 25 Q HA 0.347 4.746 4.340 0.098 0.000 0.259 25 Q C -0.241 175.781 176.000 0.037 0.000 0.941 25 Q CA -0.468 55.365 55.803 0.051 0.000 0.912 25 Q CB 1.121 29.918 28.738 0.097 0.000 1.244 25 Q HN 0.334 nan 8.270 nan 0.000 0.441 26 T N 3.805 118.374 114.554 0.026 0.000 2.806 26 T HA 0.545 4.954 4.350 0.098 0.000 0.290 26 T C -0.311 174.408 174.700 0.032 0.000 0.966 26 T CA -0.288 61.829 62.100 0.029 0.000 1.060 26 T CB 0.274 69.159 68.868 0.028 0.000 0.927 26 T HN 0.326 nan 8.240 nan 0.000 0.485 27 L N 3.209 124.459 121.223 0.044 0.000 2.434 27 L HA 0.498 4.897 4.340 0.098 0.000 0.260 27 L C -0.469 176.445 176.870 0.074 0.000 0.983 27 L CA -1.296 53.574 54.840 0.050 0.000 0.820 27 L CB 2.087 44.174 42.059 0.047 0.000 1.361 27 L HN 0.427 nan 8.230 nan 0.000 0.410 28 N N 2.838 121.571 118.700 0.055 0.000 2.472 28 N HA 0.484 5.283 4.740 0.098 0.000 0.277 28 N C -0.947 174.645 175.510 0.137 0.000 1.081 28 N CA -0.283 52.810 53.050 0.072 0.000 0.973 28 N CB 1.695 40.041 38.487 -0.236 0.000 1.105 28 N HN 0.311 nan 8.380 nan 0.000 0.470 29 I N 2.689 123.363 120.570 0.175 0.000 2.418 29 I HA 0.211 4.440 4.170 0.098 0.000 0.287 29 I C 0.119 176.245 176.117 0.015 0.000 1.008 29 I CA -0.931 60.438 61.300 0.115 0.000 1.104 29 I CB 1.323 39.396 38.000 0.122 0.000 1.264 29 I HN 0.295 nan 8.210 nan 0.000 0.438 30 L N 7.724 128.793 121.223 -0.257 0.000 2.540 30 L HA 0.080 4.479 4.340 0.098 0.000 0.276 30 L C -0.162 176.562 176.870 -0.243 0.000 1.212 30 L CA 0.533 55.080 54.840 -0.489 0.000 0.893 30 L CB 0.619 41.961 42.059 -1.194 0.000 1.138 30 L HN 0.340 nan 8.230 nan 0.000 0.491 31 V N 5.138 124.958 119.914 -0.157 0.000 2.368 31 V HA 0.253 4.431 4.120 0.098 0.000 0.266 31 V C -0.387 175.626 176.094 -0.136 0.000 1.045 31 V CA -0.290 61.926 62.300 -0.141 0.000 0.899 31 V CB 0.940 32.695 31.823 -0.112 0.000 1.006 31 V HN 0.794 nan 8.190 nan 0.000 0.470 32 D N 3.190 123.512 120.400 -0.130 0.000 2.389 32 D HA 0.218 4.917 4.640 0.098 0.000 0.256 32 D C 1.084 177.366 176.300 -0.031 0.000 1.239 32 D CA -0.191 53.769 54.000 -0.067 0.000 0.925 32 D CB 1.714 42.491 40.800 -0.039 0.000 1.145 32 D HN 0.566 nan 8.370 nan 0.000 0.542 33 T N -0.156 114.381 114.554 -0.027 0.000 3.160 33 T HA 0.136 4.545 4.350 0.098 0.000 0.257 33 T C 1.479 176.323 174.700 0.240 0.000 1.147 33 T CA 0.323 62.462 62.100 0.066 0.000 1.064 33 T CB 0.155 68.950 68.868 -0.122 0.000 0.949 33 T HN 0.292 nan 8.240 nan 0.000 0.526 34 G N 0.755 109.663 108.800 0.180 0.000 3.284 34 G HA2 0.455 4.474 3.960 0.098 0.000 0.236 34 G HA3 0.455 4.474 3.960 0.098 0.000 0.236 34 G C 0.272 175.315 174.900 0.239 0.000 1.158 34 G CA 0.111 45.355 45.100 0.240 0.000 0.774 34 G HN 0.792 nan 8.290 nan 0.000 0.545 35 S N -2.114 113.685 115.700 0.164 0.000 2.688 35 S HA 0.640 5.169 4.470 0.098 0.000 0.275 35 S C -0.105 174.542 174.600 0.078 0.000 1.175 35 S CA -0.168 58.109 58.200 0.129 0.000 0.818 35 S CB 1.641 65.018 63.200 0.295 0.000 1.157 35 S HN -0.044 nan 8.310 nan 0.000 0.482 36 S N 0.055 115.797 115.700 0.070 0.000 2.893 36 S HA 0.384 4.913 4.470 0.098 0.000 0.258 36 S C -0.607 174.078 174.600 0.141 0.000 1.034 36 S CA -0.433 57.809 58.200 0.071 0.000 1.167 36 S CB -0.303 62.907 63.200 0.017 0.000 1.137 36 S HN 0.674 nan 8.310 nan 0.000 0.650 37 N N 1.316 120.136 118.700 0.201 0.000 2.421 37 N HA 0.450 5.248 4.740 0.098 0.000 0.285 37 N C -1.249 174.478 175.510 0.361 0.000 1.027 37 N CA -0.384 52.837 53.050 0.285 0.000 0.918 37 N CB 0.939 39.633 38.487 0.344 0.000 1.152 37 N HN 0.276 nan 8.380 nan 0.000 0.485 38 F N 2.336 122.376 119.950 0.151 0.000 2.404 38 F HA 0.628 5.216 4.527 0.102 0.000 0.358 38 F C -0.263 175.561 175.800 0.040 0.000 1.120 38 F CA -0.590 57.454 58.000 0.072 0.000 1.144 38 F CB 0.330 39.364 39.000 0.058 0.000 1.133 38 F HN 0.445 nan 8.300 nan 0.000 0.495 39 A N 5.758 128.378 122.820 -0.333 0.000 2.486 39 A HA 0.740 5.119 4.320 0.098 0.000 0.300 39 A C -1.480 175.784 177.584 -0.533 0.000 1.048 39 A CA -0.527 51.174 52.037 -0.559 0.000 0.696 39 A CB 1.688 20.196 19.000 -0.821 0.000 1.278 39 A HN 0.978 nan 8.150 nan 0.000 0.405 40 V N -0.510 119.128 119.914 -0.460 0.000 2.841 40 V HA 0.908 5.087 4.120 0.098 0.000 0.310 40 V C 0.434 176.522 176.094 -0.009 0.000 1.090 40 V CA -0.270 61.920 62.300 -0.183 0.000 0.930 40 V CB 1.187 32.864 31.823 -0.243 0.000 1.014 40 V HN 1.870 nan 8.190 nan 0.000 0.425 41 G N 1.914 110.830 108.800 0.194 0.000 2.224 41 G HA2 0.464 4.483 3.960 0.098 0.000 0.239 41 G HA3 0.464 4.483 3.960 0.098 0.000 0.239 41 G C 0.598 175.569 174.900 0.118 0.000 1.240 41 G CA 0.302 45.481 45.100 0.132 0.000 0.896 41 G HN 2.046 nan 8.290 nan 0.000 0.496 42 A N 1.500 124.335 122.820 0.026 0.000 2.635 42 A HA 0.784 5.163 4.320 0.098 0.000 0.279 42 A C 0.736 178.194 177.584 -0.210 0.000 1.122 42 A CA 0.871 52.938 52.037 0.050 0.000 0.965 42 A CB 0.207 19.223 19.000 0.026 0.000 1.221 42 A HN 1.937 nan 8.150 nan 0.000 0.566 43 A N 0.019 122.514 122.820 -0.542 0.000 2.606 43 A HA 0.770 5.148 4.320 0.098 0.000 0.293 43 A C -3.296 173.681 177.584 -1.012 0.000 1.082 43 A CA -1.498 50.062 52.037 -0.795 0.000 0.685 43 A CB 0.563 19.371 19.000 -0.320 0.000 1.284 43 A HN 0.005 nan 8.150 nan 0.000 0.408 44 P HA 0.256 nan 4.420 nan 0.000 0.266 44 P C -0.784 176.389 177.300 -0.213 0.000 1.195 44 P CA 0.629 63.469 63.100 -0.434 0.000 0.768 44 P CB 0.210 31.795 31.700 -0.192 0.000 0.838 45 H N 2.560 121.478 119.070 -0.254 0.000 3.038 45 H HA 0.202 4.810 4.556 0.087 0.000 0.362 45 H C -2.208 172.987 175.328 -0.222 0.000 1.167 45 H CA -1.752 54.146 56.048 -0.250 0.000 1.197 45 H CB 2.030 31.596 29.762 -0.326 0.000 1.840 45 H HN 0.130 nan 8.280 nan 0.000 0.540 46 P HA -0.050 nan 4.420 nan 0.000 0.219 46 P C 0.914 178.253 177.300 0.064 0.000 1.146 46 P CA 1.352 64.269 63.100 -0.305 0.000 0.808 46 P CB 0.012 31.374 31.700 -0.563 0.000 0.779 47 F N -2.126 117.904 119.950 0.133 0.000 2.727 47 F HA 0.185 4.767 4.527 0.092 0.000 0.302 47 F C 0.932 176.521 175.800 -0.351 0.000 1.097 47 F CA -0.622 57.334 58.000 -0.073 0.000 1.330 47 F CB 0.310 39.312 39.000 0.004 0.000 1.084 47 F HN -0.228 nan 8.300 nan 0.000 0.578 48 L N 0.065 121.205 121.223 -0.138 0.000 2.289 48 L HA 0.243 4.642 4.340 0.098 0.000 0.285 48 L C 0.638 177.397 176.870 -0.186 0.000 1.049 48 L CA -0.334 54.326 54.840 -0.300 0.000 0.804 48 L CB 1.299 43.167 42.059 -0.318 0.000 1.195 48 L HN 0.150 nan 8.230 nan 0.000 0.428 49 H N 2.084 121.127 119.070 -0.045 0.000 2.525 49 H HA 0.120 4.722 4.556 0.077 0.000 0.275 49 H C 0.108 175.424 175.328 -0.021 0.000 0.984 49 H CA 0.051 56.083 56.048 -0.026 0.000 1.264 49 H CB 0.431 30.165 29.762 -0.047 0.000 1.432 49 H HN 0.494 nan 8.280 nan 0.000 0.549 50 R N -0.417 120.128 120.500 0.076 0.000 2.734 50 R HA 0.405 4.804 4.340 0.098 0.000 0.271 50 R C -1.850 174.485 176.300 0.059 0.000 1.021 50 R CA -1.081 55.016 56.100 -0.005 0.000 0.893 50 R CB 1.611 31.890 30.300 -0.034 0.000 1.244 50 R HN 0.097 nan 8.270 nan 0.000 0.464 51 Y N -2.226 118.057 120.300 -0.028 0.000 2.725 51 Y HA 0.481 5.019 4.550 -0.020 0.000 0.333 51 Y C -1.712 174.223 175.900 0.058 0.000 1.242 51 Y CA -1.706 56.384 58.100 -0.017 0.000 1.059 51 Y CB 0.594 39.016 38.460 -0.063 0.000 1.306 51 Y HN 0.600 nan 8.280 nan 0.000 0.454 52 Y N 2.605 122.990 120.300 0.142 0.000 2.402 52 Y HA 0.395 5.001 4.550 0.094 0.000 0.333 52 Y C -0.626 175.320 175.900 0.077 0.000 1.076 52 Y CA -0.772 57.350 58.100 0.037 0.000 1.299 52 Y CB 0.955 39.416 38.460 0.002 0.000 1.197 52 Y HN 0.680 nan 8.280 nan 0.000 0.517 53 Q N 7.070 126.749 119.800 -0.203 0.000 2.456 53 Q HA 0.299 4.698 4.340 0.098 0.000 0.252 53 Q C 0.762 176.432 176.000 -0.550 0.000 1.042 53 Q CA -0.465 55.152 55.803 -0.310 0.000 0.766 53 Q CB 1.182 29.808 28.738 -0.186 0.000 1.196 53 Q HN 0.810 nan 8.270 nan 0.000 0.504 54 R N 0.988 120.975 120.500 -0.854 0.000 2.120 54 R HA -0.179 4.220 4.340 0.098 0.000 0.234 54 R C 2.095 178.071 176.300 -0.540 0.000 1.123 54 R CA 1.313 56.802 56.100 -1.017 0.000 0.975 54 R CB 0.155 29.555 30.300 -1.500 0.000 0.866 54 R HN 0.593 nan 8.270 nan 0.000 0.446 55 Q N 0.892 120.481 119.800 -0.351 0.000 2.291 55 Q HA -0.124 4.275 4.340 0.098 0.000 0.205 55 Q C 1.600 177.539 176.000 -0.102 0.000 0.970 55 Q CA 1.363 57.063 55.803 -0.173 0.000 0.876 55 Q CB -0.126 28.539 28.738 -0.122 0.000 0.935 55 Q HN 0.422 nan 8.270 nan 0.000 0.455 56 L N 1.052 122.205 121.223 -0.116 0.000 2.591 56 L HA 0.188 4.587 4.340 0.098 0.000 0.228 56 L C 0.918 177.783 176.870 -0.008 0.000 1.133 56 L CA -0.070 54.737 54.840 -0.055 0.000 0.880 56 L CB 0.286 42.308 42.059 -0.061 0.000 1.033 56 L HN 0.024 nan 8.230 nan 0.000 0.450 57 S N -0.707 114.996 115.700 0.004 0.000 2.456 57 S HA 0.193 4.722 4.470 0.098 0.000 0.316 57 S C 1.128 175.800 174.600 0.119 0.000 1.089 57 S CA -0.489 57.766 58.200 0.091 0.000 1.101 57 S CB 1.419 64.729 63.200 0.183 0.000 0.995 57 S HN 0.279 nan 8.310 nan 0.000 0.468 58 S N 2.887 118.646 115.700 0.100 0.000 2.489 58 S HA -0.065 4.464 4.470 0.098 0.000 0.228 58 S C 1.391 176.056 174.600 0.108 0.000 0.995 58 S CA 0.964 59.219 58.200 0.091 0.000 0.934 58 S CB -0.644 62.593 63.200 0.061 0.000 0.771 58 S HN 0.846 nan 8.310 nan 0.000 0.522 59 T N -2.215 112.419 114.554 0.133 0.000 3.086 59 T HA 0.219 4.628 4.350 0.098 0.000 0.250 59 T C 0.269 175.062 174.700 0.156 0.000 1.074 59 T CA -0.561 61.611 62.100 0.120 0.000 0.988 59 T CB -0.704 68.228 68.868 0.107 0.000 0.988 59 T HN 0.450 nan 8.240 nan 0.000 0.530 60 Y N 3.224 123.579 120.300 0.090 0.000 2.511 60 Y HA 0.397 5.012 4.550 0.108 0.000 0.332 60 Y C 0.105 176.049 175.900 0.074 0.000 1.177 60 Y CA -0.886 57.279 58.100 0.108 0.000 1.422 60 Y CB 0.439 38.955 38.460 0.094 0.000 1.271 60 Y HN 0.036 nan 8.280 nan 0.000 0.550 61 R N 4.686 124.719 120.500 -0.777 0.000 2.561 61 R HA 0.192 4.591 4.340 0.098 0.000 0.297 61 R C -1.516 174.215 176.300 -0.948 0.000 0.969 61 R CA -1.092 54.603 56.100 -0.675 0.000 0.879 61 R CB 1.368 31.509 30.300 -0.266 0.000 1.178 61 R HN 0.646 nan 8.270 nan 0.000 0.445 62 D N 2.962 122.981 120.400 -0.636 0.000 2.308 62 D HA 0.102 4.800 4.640 0.098 0.000 0.251 62 D C 0.652 176.885 176.300 -0.112 0.000 1.127 62 D CA -0.127 53.718 54.000 -0.257 0.000 0.876 62 D CB 1.313 42.122 40.800 0.014 0.000 1.176 62 D HN 0.481 nan 8.370 nan 0.000 0.446 63 L N 3.358 124.558 121.223 -0.038 0.000 2.567 63 L HA 0.185 4.584 4.340 0.098 0.000 0.225 63 L C 1.101 177.984 176.870 0.022 0.000 1.119 63 L CA -0.087 54.751 54.840 -0.004 0.000 0.871 63 L CB -0.042 42.029 42.059 0.022 0.000 1.036 63 L HN 0.467 nan 8.230 nan 0.000 0.459 64 R N 0.614 121.138 120.500 0.040 0.000 3.516 64 R HA -0.168 4.231 4.340 0.098 0.000 0.271 64 R C -0.532 175.796 176.300 0.047 0.000 1.098 64 R CA 0.768 56.896 56.100 0.046 0.000 0.732 64 R CB -1.643 28.677 30.300 0.032 0.000 1.152 64 R HN 0.343 nan 8.270 nan 0.000 0.455 65 K N -0.283 120.152 120.400 0.058 0.000 2.371 65 K HA 0.442 4.821 4.320 0.098 0.000 0.251 65 K C 0.490 177.137 176.600 0.079 0.000 0.934 65 K CA -0.227 56.096 56.287 0.059 0.000 0.798 65 K CB 2.230 34.763 32.500 0.054 0.000 1.204 65 K HN 0.135 nan 8.250 nan 0.000 0.427 66 G N 0.526 109.371 108.800 0.075 0.000 2.616 66 G HA2 0.496 4.515 3.960 0.098 0.000 0.268 66 G HA3 0.496 4.515 3.960 0.098 0.000 0.268 66 G C -1.011 173.959 174.900 0.116 0.000 1.213 66 G CA -0.354 44.804 45.100 0.097 0.000 0.926 66 G HN 0.340 nan 8.290 nan 0.000 0.523 67 V N -0.378 119.632 119.914 0.159 0.000 3.077 67 V HA 0.667 4.846 4.120 0.098 0.000 0.299 67 V C -2.200 174.004 176.094 0.183 0.000 1.276 67 V CA -0.930 61.469 62.300 0.166 0.000 0.993 67 V CB 1.954 33.906 31.823 0.216 0.000 1.076 67 V HN 0.955 nan 8.190 nan 0.000 0.434 68 Y N 4.867 125.082 120.300 -0.141 0.000 2.421 68 Y HA 0.809 5.417 4.550 0.097 0.000 0.339 68 Y C -1.463 174.066 175.900 -0.618 0.000 0.996 68 Y CA -0.664 57.245 58.100 -0.318 0.000 1.046 68 Y CB 2.254 40.600 38.460 -0.190 0.000 1.226 68 Y HN 0.501 nan 8.280 nan 0.000 0.445 69 V N 8.623 127.506 119.914 -1.719 0.000 2.482 69 V HA 0.466 4.645 4.120 0.098 0.000 0.295 69 V C -2.591 172.464 176.094 -1.732 0.000 1.026 69 V CA -1.649 59.630 62.300 -1.702 0.000 0.856 69 V CB 1.929 32.634 31.823 -1.862 0.000 1.001 69 V HN 0.663 nan 8.190 nan 0.000 0.424 70 P HA 0.450 nan 4.420 nan 0.000 0.297 70 P C -1.191 175.749 177.300 -0.601 0.000 1.331 70 P CA -0.277 62.368 63.100 -0.759 0.000 0.803 70 P CB 1.052 32.530 31.700 -0.370 0.000 0.929 71 Y N 0.709 120.899 120.300 -0.184 0.000 2.616 71 Y HA 0.202 4.810 4.550 0.097 0.000 0.389 71 Y C 2.562 178.450 175.900 -0.020 0.000 1.342 71 Y CA -0.135 57.931 58.100 -0.057 0.000 1.625 71 Y CB -0.773 37.708 38.460 0.034 0.000 1.685 71 Y HN 0.185 nan 8.280 nan 0.000 0.650 72 T N -0.578 114.097 114.554 0.200 0.000 2.684 72 T HA -0.179 4.229 4.350 0.098 0.000 0.267 72 T C 1.303 176.056 174.700 0.089 0.000 1.036 72 T CA 2.152 64.311 62.100 0.099 0.000 1.148 72 T CB -0.216 68.697 68.868 0.074 0.000 0.863 72 T HN 0.501 nan 8.240 nan 0.000 0.436 73 Q N -0.839 119.035 119.800 0.122 0.000 2.620 73 Q HA 0.310 4.708 4.340 0.098 0.000 0.232 73 Q C 1.366 177.455 176.000 0.149 0.000 0.836 73 Q CA -0.004 55.864 55.803 0.109 0.000 0.938 73 Q CB 0.322 29.114 28.738 0.091 0.000 1.242 73 Q HN 0.452 nan 8.270 nan 0.000 0.624 74 G N 1.772 110.696 108.800 0.208 0.000 2.699 74 G HA2 0.278 4.297 3.960 0.098 0.000 0.246 74 G HA3 0.278 4.297 3.960 0.098 0.000 0.246 74 G C -0.603 174.473 174.900 0.295 0.000 1.219 74 G CA 0.003 45.274 45.100 0.286 0.000 0.866 74 G HN 0.210 nan 8.290 nan 0.000 0.572 75 K N -0.734 119.805 120.400 0.233 0.000 2.625 75 K HA 0.488 4.866 4.320 0.098 0.000 0.284 75 K C -1.269 175.290 176.600 -0.070 0.000 0.984 75 K CA -1.178 55.065 56.287 -0.075 0.000 0.865 75 K CB 1.556 33.976 32.500 -0.133 0.000 1.468 75 K HN 0.827 nan 8.250 nan 0.000 0.407 76 W N 0.692 121.798 121.300 -0.323 0.000 3.075 76 W HA 0.565 5.289 4.660 0.107 0.000 0.334 76 W C -1.454 174.972 176.519 -0.156 0.000 1.243 76 W CA -0.744 56.441 57.345 -0.267 0.000 1.170 76 W CB 1.128 30.277 29.460 -0.518 0.000 1.452 76 W HN 0.894 nan 8.180 nan 0.000 0.572 77 E N 1.103 121.566 120.200 0.438 0.000 2.369 77 E HA 0.857 5.266 4.350 0.098 0.000 0.270 77 E C -0.498 176.357 176.600 0.425 0.000 0.909 77 E CA -0.883 55.772 56.400 0.425 0.000 0.775 77 E CB 2.703 32.582 29.700 0.298 0.000 1.270 77 E HN 0.792 nan 8.360 nan 0.000 0.445 78 G N 0.502 109.517 108.800 0.358 0.000 2.494 78 G HA2 0.336 4.355 3.960 0.098 0.000 0.308 78 G HA3 0.336 4.355 3.960 0.098 0.000 0.308 78 G C -1.693 173.312 174.900 0.177 0.000 1.263 78 G CA -0.698 44.526 45.100 0.207 0.000 0.840 78 G HN 0.552 nan 8.290 nan 0.000 0.479 79 E N -0.278 119.999 120.200 0.128 0.000 2.183 79 E HA 0.648 5.057 4.350 0.098 0.000 0.271 79 E C -0.509 176.180 176.600 0.148 0.000 0.919 79 E CA -0.627 55.851 56.400 0.130 0.000 0.781 79 E CB 1.414 31.182 29.700 0.114 0.000 1.140 79 E HN 0.444 nan 8.360 nan 0.000 0.402 80 L N 3.452 124.761 121.223 0.144 0.000 2.371 80 L HA 0.736 5.135 4.340 0.098 0.000 0.272 80 L C 0.730 177.684 176.870 0.140 0.000 1.124 80 L CA -0.031 54.894 54.840 0.141 0.000 0.816 80 L CB 1.156 43.285 42.059 0.117 0.000 1.129 80 L HN 0.731 nan 8.230 nan 0.000 0.448 81 G N 0.640 109.531 108.800 0.152 0.000 2.663 81 G HA2 0.617 4.636 3.960 0.098 0.000 0.299 81 G HA3 0.617 4.636 3.960 0.098 0.000 0.299 81 G C -1.194 173.757 174.900 0.085 0.000 1.372 81 G CA -0.235 44.910 45.100 0.075 0.000 0.781 81 G HN 0.532 nan 8.290 nan 0.000 0.491 82 T N -1.987 112.565 114.554 -0.003 0.000 2.924 82 T HA 0.775 5.184 4.350 0.098 0.000 0.291 82 T C -1.365 173.400 174.700 0.108 0.000 1.045 82 T CA -0.641 61.500 62.100 0.069 0.000 1.015 82 T CB 2.813 71.698 68.868 0.029 0.000 1.103 82 T HN 0.623 nan 8.240 nan 0.000 0.496 83 D N -0.260 120.237 120.400 0.162 0.000 2.710 83 D HA 0.318 5.017 4.640 0.098 0.000 0.276 83 D C -1.004 175.387 176.300 0.151 0.000 1.267 83 D CA -0.674 53.439 54.000 0.189 0.000 0.772 83 D CB 1.656 42.641 40.800 0.309 0.000 1.299 83 D HN 0.679 nan 8.370 nan 0.000 0.421 84 L N 0.926 122.228 121.223 0.133 0.000 2.380 84 L HA 0.519 4.918 4.340 0.098 0.000 0.273 84 L C -0.144 176.796 176.870 0.116 0.000 1.138 84 L CA -0.542 54.361 54.840 0.105 0.000 0.832 84 L CB 1.046 43.153 42.059 0.081 0.000 1.124 84 L HN 0.092 nan 8.230 nan 0.000 0.454 85 V N 2.025 122.013 119.914 0.124 0.000 2.789 85 V HA 0.531 4.710 4.120 0.098 0.000 0.311 85 V C -0.304 175.856 176.094 0.109 0.000 1.073 85 V CA -0.446 61.935 62.300 0.134 0.000 0.921 85 V CB 2.171 34.123 31.823 0.215 0.000 1.009 85 V HN 0.834 nan 8.190 nan 0.000 0.426 86 S N 3.440 119.180 115.700 0.066 0.000 2.599 86 S HA 0.742 5.271 4.470 0.098 0.000 0.287 86 S C -0.840 173.771 174.600 0.019 0.000 1.105 86 S CA -0.553 57.676 58.200 0.048 0.000 0.899 86 S CB 1.923 65.139 63.200 0.027 0.000 1.100 86 S HN 0.560 nan 8.310 nan 0.000 0.482 87 I N 2.914 123.497 120.570 0.021 0.000 2.437 87 I HA 0.281 4.510 4.170 0.098 0.000 0.279 87 I C -2.004 174.102 176.117 -0.019 0.000 1.028 87 I CA -2.222 59.080 61.300 0.004 0.000 1.142 87 I CB 1.749 39.766 38.000 0.028 0.000 1.266 87 I HN 0.391 nan 8.210 nan 0.000 0.461 88 P HA -0.191 nan 4.420 nan 0.000 0.215 88 P C 0.632 177.759 177.300 -0.288 0.000 1.163 88 P CA 1.574 64.546 63.100 -0.212 0.000 0.894 88 P CB 0.057 31.571 31.700 -0.310 0.000 0.791 89 H N -0.887 118.207 119.070 0.040 0.000 2.638 89 H HA 0.480 5.094 4.556 0.097 0.000 0.293 89 H C 1.058 176.413 175.328 0.045 0.000 1.316 89 H CA 0.162 56.234 56.048 0.041 0.000 1.099 89 H CB -0.476 29.310 29.762 0.040 0.000 1.515 89 H HN 0.138 nan 8.280 nan 0.000 0.505 90 G N 0.895 109.752 108.800 0.094 0.000 3.243 90 G HA2 0.327 4.346 3.960 0.098 0.000 0.248 90 G HA3 0.327 4.346 3.960 0.098 0.000 0.248 90 G C -2.628 172.316 174.900 0.073 0.000 1.267 90 G CA -1.281 43.874 45.100 0.092 0.000 0.906 90 G HN -0.040 nan 8.290 nan 0.000 0.592 91 P HA 0.144 nan 4.420 nan 0.000 0.272 91 P C -0.796 176.525 177.300 0.035 0.000 1.223 91 P CA -0.367 62.765 63.100 0.053 0.000 0.784 91 P CB 0.681 32.409 31.700 0.047 0.000 0.923 92 N N 1.250 119.968 118.700 0.029 0.000 3.124 92 N HA 0.210 5.009 4.740 0.098 0.000 0.284 92 N C 0.006 175.525 175.510 0.016 0.000 1.209 92 N CA 0.036 53.098 53.050 0.020 0.000 1.149 92 N CB -0.099 38.400 38.487 0.020 0.000 1.434 92 N HN 0.270 nan 8.380 nan 0.000 0.529 93 V N -1.930 117.991 119.914 0.011 0.000 3.159 93 V HA 0.688 4.867 4.120 0.098 0.000 0.308 93 V C -0.191 175.905 176.094 0.003 0.000 1.190 93 V CA -0.734 61.566 62.300 0.001 0.000 1.037 93 V CB 2.202 34.013 31.823 -0.020 0.000 1.060 93 V HN 0.105 nan 8.190 nan 0.000 0.437 94 T N 1.881 116.432 114.554 -0.005 0.000 2.881 94 T HA 0.761 5.170 4.350 0.098 0.000 0.290 94 T C -0.588 174.101 174.700 -0.018 0.000 1.000 94 T CA -0.325 61.779 62.100 0.006 0.000 0.978 94 T CB 1.470 70.348 68.868 0.016 0.000 0.997 94 T HN 1.632 nan 8.240 nan 0.000 0.443 95 V N 1.273 121.180 119.914 -0.012 0.000 2.823 95 V HA 0.730 4.909 4.120 0.098 0.000 0.312 95 V C -0.356 175.738 176.094 -0.001 0.000 1.072 95 V CA -1.489 60.776 62.300 -0.058 0.000 0.937 95 V CB 1.870 33.578 31.823 -0.191 0.000 1.013 95 V HN 0.846 nan 8.190 nan 0.000 0.430 96 R N 2.718 123.210 120.500 -0.012 0.000 2.216 96 R HA 0.749 5.148 4.340 0.098 0.000 0.332 96 R C -0.160 176.158 176.300 0.030 0.000 1.056 96 R CA 0.451 56.567 56.100 0.028 0.000 0.901 96 R CB 0.643 30.952 30.300 0.015 0.000 1.039 96 R HN 1.226 nan 8.270 nan 0.000 0.456 97 A N 4.274 127.160 122.820 0.109 0.000 2.380 97 A HA 0.421 4.799 4.320 0.098 0.000 0.315 97 A C -0.928 176.784 177.584 0.212 0.000 1.101 97 A CA -1.065 51.068 52.037 0.160 0.000 0.771 97 A CB 1.184 20.371 19.000 0.312 0.000 1.287 97 A HN 0.785 nan 8.150 nan 0.000 0.436 98 N N 0.584 119.409 118.700 0.208 0.000 2.492 98 N HA 0.313 5.111 4.740 0.098 0.000 0.262 98 N C -0.853 174.838 175.510 0.300 0.000 1.202 98 N CA 0.745 53.920 53.050 0.209 0.000 0.926 98 N CB 0.497 39.089 38.487 0.176 0.000 1.078 98 N HN 0.515 nan 8.380 nan 0.000 0.454 99 I N 0.892 121.585 120.570 0.204 0.000 2.499 99 I HA 0.312 4.540 4.170 0.098 0.000 0.288 99 I C -0.267 175.877 176.117 0.044 0.000 1.048 99 I CA -1.036 60.305 61.300 0.068 0.000 1.062 99 I CB 1.946 39.940 38.000 -0.011 0.000 1.238 99 I HN 0.357 nan 8.210 nan 0.000 0.426 100 A N 4.985 127.769 122.820 -0.061 0.000 2.269 100 A HA 0.748 5.126 4.320 0.098 0.000 0.302 100 A C 0.274 177.752 177.584 -0.175 0.000 1.266 100 A CA -0.408 51.595 52.037 -0.057 0.000 0.894 100 A CB 0.467 19.440 19.000 -0.045 0.000 1.147 100 A HN 0.809 nan 8.150 nan 0.000 0.537 101 A N 4.000 126.814 122.820 -0.010 0.000 2.350 101 A HA 0.525 4.904 4.320 0.098 0.000 0.293 101 A C 0.098 177.635 177.584 -0.079 0.000 1.231 101 A CA -0.285 51.759 52.037 0.012 0.000 0.883 101 A CB -0.416 18.638 19.000 0.091 0.000 1.133 101 A HN 0.767 nan 8.150 nan 0.000 0.533 102 I N 3.628 124.094 120.570 -0.173 0.000 2.436 102 I HA 0.078 4.307 4.170 0.098 0.000 0.289 102 I C 1.511 177.619 176.117 -0.014 0.000 1.083 102 I CA 0.250 61.450 61.300 -0.167 0.000 1.372 102 I CB 1.083 38.923 38.000 -0.267 0.000 1.408 102 I HN 0.861 nan 8.210 nan 0.000 0.516 103 T N 0.962 115.535 114.554 0.033 0.000 3.000 103 T HA 0.193 4.602 4.350 0.098 0.000 0.248 103 T C 0.433 175.174 174.700 0.070 0.000 1.034 103 T CA -0.140 61.976 62.100 0.026 0.000 1.060 103 T CB 0.453 69.335 68.868 0.024 0.000 0.983 103 T HN 0.599 nan 8.240 nan 0.000 0.482 104 E N 0.833 121.108 120.200 0.125 0.000 2.356 104 E HA 0.552 4.961 4.350 0.098 0.000 0.275 104 E C -1.537 175.189 176.600 0.209 0.000 0.904 104 E CA -0.715 55.778 56.400 0.156 0.000 0.757 104 E CB 2.134 31.908 29.700 0.124 0.000 1.232 104 E HN 0.361 nan 8.360 nan 0.000 0.442 105 S N 2.290 118.129 115.700 0.232 0.000 2.570 105 S HA 0.533 5.062 4.470 0.098 0.000 0.270 105 S C -1.601 173.141 174.600 0.236 0.000 1.149 105 S CA -1.003 57.339 58.200 0.236 0.000 0.837 105 S CB 1.853 65.183 63.200 0.216 0.000 1.124 105 S HN 0.468 nan 8.310 nan 0.000 0.465 106 D N 0.415 120.948 120.400 0.223 0.000 2.575 106 D HA 0.408 5.107 4.640 0.098 0.000 0.250 106 D C -0.814 175.619 176.300 0.222 0.000 1.279 106 D CA -0.378 53.743 54.000 0.202 0.000 0.925 106 D CB 0.793 41.688 40.800 0.158 0.000 1.261 106 D HN 0.725 nan 8.370 nan 0.000 0.567 107 K N 2.207 122.744 120.400 0.228 0.000 3.069 107 K HA -0.255 4.124 4.320 0.098 0.000 0.267 107 K C 0.066 176.805 176.600 0.232 0.000 1.082 107 K CA 0.553 56.969 56.287 0.215 0.000 0.782 107 K CB -1.331 31.270 32.500 0.168 0.000 1.230 107 K HN 0.450 nan 8.250 nan 0.000 0.488 108 F N 0.266 120.242 119.950 0.044 0.000 2.289 108 F HA 0.259 4.841 4.527 0.092 0.000 0.280 108 F C 0.711 176.444 175.800 -0.112 0.000 1.045 108 F CA 0.062 58.022 58.000 -0.066 0.000 1.236 108 F CB 0.234 39.114 39.000 -0.200 0.000 1.116 108 F HN -0.050 nan 8.300 nan 0.000 0.550 109 F N 2.084 121.976 119.950 -0.097 0.000 2.506 109 F HA 0.235 4.838 4.527 0.127 0.000 0.351 109 F C 0.122 175.781 175.800 -0.235 0.000 1.136 109 F CA 0.017 57.768 58.000 -0.414 0.000 1.298 109 F CB 0.176 38.930 39.000 -0.411 0.000 1.145 109 F HN -0.224 nan 8.300 nan 0.000 0.593 110 I N 2.491 122.833 120.570 -0.380 0.000 2.404 110 I HA 0.147 4.376 4.170 0.098 0.000 0.293 110 I C -0.225 175.546 176.117 -0.577 0.000 0.992 110 I CA -1.027 60.048 61.300 -0.375 0.000 1.149 110 I CB 1.506 39.286 38.000 -0.367 0.000 1.315 110 I HN 0.491 nan 8.210 nan 0.000 0.446 111 N N 4.599 122.735 118.700 -0.941 0.000 2.434 111 N HA 0.139 4.937 4.740 0.098 0.000 0.268 111 N C 0.824 176.010 175.510 -0.541 0.000 1.256 111 N CA 1.412 53.783 53.050 -1.131 0.000 0.914 111 N CB 0.562 38.168 38.487 -1.468 0.000 1.088 111 N HN 0.883 nan 8.380 nan 0.000 0.478 112 G N 1.903 110.463 108.800 -0.400 0.000 2.175 112 G HA2 -0.317 3.701 3.960 0.098 0.000 0.244 112 G HA3 -0.317 3.701 3.960 0.098 0.000 0.244 112 G C 1.015 175.790 174.900 -0.208 0.000 0.982 112 G CA 0.768 45.736 45.100 -0.221 0.000 0.641 112 G HN 0.870 nan 8.290 nan 0.000 0.527 113 S N -0.115 115.371 115.700 -0.356 0.000 2.428 113 S HA -0.017 4.512 4.470 0.098 0.000 0.230 113 S C 1.411 175.855 174.600 -0.260 0.000 1.014 113 S CA 1.555 59.547 58.200 -0.346 0.000 0.957 113 S CB -0.354 62.360 63.200 -0.810 0.000 0.784 113 S HN 1.514 nan 8.310 nan 0.000 0.499 114 N N 0.166 118.664 118.700 -0.337 0.000 2.948 114 N HA -0.126 4.672 4.740 0.098 0.000 0.239 114 N C -0.466 174.768 175.510 -0.460 0.000 0.954 114 N CA 0.969 53.849 53.050 -0.283 0.000 0.941 114 N CB -1.352 37.043 38.487 -0.155 0.000 1.101 114 N HN 0.869 nan 8.380 nan 0.000 0.579 115 W N 0.222 121.276 121.300 -0.410 0.000 2.627 115 W HA 0.624 5.345 4.660 0.103 0.000 0.339 115 W C -0.076 176.366 176.519 -0.128 0.000 1.058 115 W CA -0.532 56.610 57.345 -0.339 0.000 1.223 115 W CB 0.515 29.832 29.460 -0.238 0.000 1.389 115 W HN -0.097 nan 8.180 nan 0.000 0.541 116 E N 1.457 121.831 120.200 0.290 0.000 2.630 116 E HA 0.349 4.758 4.350 0.098 0.000 0.218 116 E C 0.520 177.385 176.600 0.442 0.000 0.977 116 E CA -0.002 56.524 56.400 0.211 0.000 1.038 116 E CB 1.383 31.105 29.700 0.036 0.000 1.051 116 E HN 0.646 nan 8.360 nan 0.000 0.487 117 G N 0.059 109.174 108.800 0.526 0.000 2.600 117 G HA2 0.623 4.641 3.960 0.098 0.000 0.293 117 G HA3 0.623 4.641 3.960 0.098 0.000 0.293 117 G C -1.768 173.239 174.900 0.179 0.000 1.408 117 G CA -0.694 44.602 45.100 0.327 0.000 0.782 117 G HN 0.065 nan 8.290 nan 0.000 0.482 118 I N -0.373 120.262 120.570 0.107 0.000 2.619 118 I HA 0.655 4.883 4.170 0.098 0.000 0.292 118 I C -1.647 174.583 176.117 0.189 0.000 1.100 118 I CA -1.221 60.105 61.300 0.042 0.000 1.043 118 I CB 2.160 40.247 38.000 0.144 0.000 1.239 118 I HN 0.462 nan 8.210 nan 0.000 0.420 119 L N 7.817 129.097 121.223 0.095 0.000 2.313 119 L HA 0.632 5.031 4.340 0.098 0.000 0.273 119 L C -0.017 176.873 176.870 0.032 0.000 1.028 119 L CA -0.078 54.813 54.840 0.085 0.000 0.871 119 L CB 0.910 42.874 42.059 -0.157 0.000 1.242 119 L HN 0.626 nan 8.230 nan 0.000 0.434 120 G N 4.921 113.802 108.800 0.135 0.000 2.360 120 G HA2 0.354 4.373 3.960 0.098 0.000 0.279 120 G HA3 0.354 4.373 3.960 0.098 0.000 0.279 120 G C 0.469 175.396 174.900 0.046 0.000 1.189 120 G CA -0.363 44.802 45.100 0.108 0.000 0.941 120 G HN 0.736 nan 8.290 nan 0.000 0.445 121 L N 1.949 123.157 121.223 -0.024 0.000 2.607 121 L HA 0.253 4.651 4.340 0.098 0.000 0.228 121 L C 1.919 178.789 176.870 0.000 0.000 1.123 121 L CA -0.083 54.698 54.840 -0.098 0.000 0.890 121 L CB -0.032 41.793 42.059 -0.391 0.000 1.103 121 L HN 0.599 nan 8.230 nan 0.000 0.468 122 A N -0.870 121.935 122.820 -0.026 0.000 2.336 122 A HA 0.405 4.784 4.320 0.098 0.000 0.278 122 A C -0.672 176.719 177.584 -0.322 0.000 1.371 122 A CA -0.123 51.727 52.037 -0.312 0.000 0.842 122 A CB 0.033 18.912 19.000 -0.202 0.000 1.363 122 A HN 0.079 nan 8.150 nan 0.000 0.517 123 Y N -1.975 118.223 120.300 -0.169 0.000 2.374 123 Y HA 0.443 5.052 4.550 0.099 0.000 0.322 123 Y C 1.642 177.529 175.900 -0.021 0.000 1.275 123 Y CA 0.183 58.249 58.100 -0.056 0.000 1.307 123 Y CB 0.996 39.426 38.460 -0.049 0.000 1.282 123 Y HN 0.650 nan 8.280 nan 0.000 0.509 124 A N 0.593 123.532 122.820 0.198 0.000 1.978 124 A HA -0.249 4.129 4.320 0.098 0.000 0.220 124 A C 1.973 179.608 177.584 0.085 0.000 1.170 124 A CA 1.931 54.037 52.037 0.115 0.000 0.636 124 A CB -0.843 18.221 19.000 0.106 0.000 0.810 124 A HN 0.953 nan 8.150 nan 0.000 0.448 125 E N 0.499 120.763 120.200 0.107 0.000 2.187 125 E HA -0.206 4.202 4.350 0.098 0.000 0.199 125 E C 1.460 178.099 176.600 0.066 0.000 1.004 125 E CA 1.787 58.239 56.400 0.088 0.000 0.813 125 E CB -0.368 29.410 29.700 0.129 0.000 0.736 125 E HN 0.816 nan 8.360 nan 0.000 0.468 126 I N -2.679 117.897 120.570 0.009 0.000 3.941 126 I HA 0.466 4.695 4.170 0.098 0.000 0.335 126 I C 0.431 176.502 176.117 -0.077 0.000 1.402 126 I CA -0.572 60.676 61.300 -0.087 0.000 1.112 126 I CB 0.346 38.129 38.000 -0.362 0.000 1.043 126 I HN -0.000 nan 8.210 nan 0.000 0.395 127 A N 1.976 124.786 122.820 -0.018 0.000 2.407 127 A HA 0.600 4.979 4.320 0.098 0.000 0.248 127 A C 0.136 177.710 177.584 -0.017 0.000 1.082 127 A CA -0.323 51.713 52.037 -0.001 0.000 0.785 127 A CB 0.427 19.455 19.000 0.047 0.000 1.020 127 A HN 0.344 nan 8.150 nan 0.000 0.489 128 R N 1.972 122.450 120.500 -0.037 0.000 2.598 128 R HA 0.387 4.786 4.340 0.098 0.000 0.279 128 R C -2.078 174.234 176.300 0.019 0.000 0.984 128 R CA -2.432 53.643 56.100 -0.042 0.000 0.999 128 R CB 0.492 30.706 30.300 -0.142 0.000 1.114 128 R HN 0.521 nan 8.270 nan 0.000 0.493 129 P HA -0.073 nan 4.420 nan 0.000 0.225 129 P C -0.567 176.742 177.300 0.014 0.000 1.156 129 P CA 1.061 64.173 63.100 0.019 0.000 0.787 129 P CB 0.398 32.119 31.700 0.035 0.000 0.802 130 D N -2.197 118.216 120.400 0.022 0.000 2.692 130 D HA 0.067 4.766 4.640 0.098 0.000 0.303 130 D C -0.188 176.130 176.300 0.030 0.000 1.278 130 D CA -0.629 53.384 54.000 0.021 0.000 0.852 130 D CB -0.429 40.383 40.800 0.020 0.000 1.375 130 D HN -0.296 nan 8.370 nan 0.000 0.453 131 D N -0.867 119.550 120.400 0.029 0.000 2.378 131 D HA -0.071 4.628 4.640 0.098 0.000 0.227 131 D C 1.228 177.552 176.300 0.041 0.000 1.012 131 D CA 0.805 54.828 54.000 0.038 0.000 0.905 131 D CB -0.371 40.450 40.800 0.035 0.000 0.895 131 D HN 0.291 nan 8.370 nan 0.000 0.532 132 S N -0.596 115.126 115.700 0.036 0.000 2.496 132 S HA -0.003 4.526 4.470 0.098 0.000 0.224 132 S C 0.853 175.479 174.600 0.045 0.000 0.996 132 S CA -0.568 57.653 58.200 0.035 0.000 0.927 132 S CB -0.471 62.746 63.200 0.028 0.000 0.774 132 S HN 0.214 nan 8.310 nan 0.000 0.524 133 L N 3.368 124.623 121.223 0.054 0.000 2.385 133 L HA 0.348 4.747 4.340 0.098 0.000 0.285 133 L C 0.234 177.152 176.870 0.080 0.000 1.125 133 L CA -0.088 54.794 54.840 0.070 0.000 0.890 133 L CB -0.056 42.053 42.059 0.083 0.000 1.251 133 L HN 0.280 nan 8.230 nan 0.000 0.445 134 E N 6.547 126.791 120.200 0.072 0.000 2.493 134 E HA 0.062 4.470 4.350 0.098 0.000 0.255 134 E C -2.123 174.535 176.600 0.097 0.000 0.999 134 E CA -1.381 55.061 56.400 0.071 0.000 0.934 134 E CB 0.547 30.272 29.700 0.042 0.000 0.940 134 E HN 0.427 nan 8.360 nan 0.000 0.473 135 P HA -0.039 nan 4.420 nan 0.000 0.272 135 P C 0.031 177.415 177.300 0.141 0.000 1.230 135 P CA -0.180 63.009 63.100 0.147 0.000 0.788 135 P CB 0.392 32.170 31.700 0.129 0.000 0.949 136 F N 1.562 121.531 119.950 0.032 0.000 2.065 136 F HA -0.249 4.338 4.527 0.101 0.000 0.298 136 F C 1.988 177.755 175.800 -0.055 0.000 1.112 136 F CA 1.622 59.581 58.000 -0.068 0.000 1.212 136 F CB -0.733 38.118 39.000 -0.248 0.000 0.975 136 F HN 0.203 nan 8.300 nan 0.000 0.476 137 F N 1.299 121.196 119.950 -0.088 0.000 2.186 137 F HA -0.140 4.445 4.527 0.097 0.000 0.299 137 F C 1.980 177.675 175.800 -0.175 0.000 1.090 137 F CA 2.062 59.956 58.000 -0.177 0.000 1.307 137 F CB -0.672 38.306 39.000 -0.036 0.000 1.019 137 F HN 0.022 nan 8.300 nan 0.000 0.489 138 D N -0.920 119.505 120.400 0.042 0.000 2.123 138 D HA -0.185 4.514 4.640 0.098 0.000 0.196 138 D C 2.376 178.586 176.300 -0.151 0.000 0.992 138 D CA 1.735 55.734 54.000 -0.001 0.000 0.833 138 D CB -0.230 40.608 40.800 0.063 0.000 0.954 138 D HN 0.153 nan 8.370 nan 0.000 0.455 139 S N 0.132 115.696 115.700 -0.227 0.000 2.356 139 S HA -0.124 4.405 4.470 0.098 0.000 0.223 139 S C 1.781 176.139 174.600 -0.403 0.000 1.032 139 S CA 0.363 58.399 58.200 -0.274 0.000 1.005 139 S CB -0.314 62.724 63.200 -0.269 0.000 0.867 139 S HN 0.177 nan 8.310 nan 0.000 0.449 140 L N 2.034 122.854 121.223 -0.671 0.000 1.990 140 L HA -0.088 4.311 4.340 0.098 0.000 0.213 140 L C 2.180 178.758 176.870 -0.487 0.000 1.072 140 L CA 1.761 56.183 54.840 -0.696 0.000 0.755 140 L CB -0.781 40.672 42.059 -1.011 0.000 0.889 140 L HN 0.152 nan 8.230 nan 0.000 0.432 141 V N -0.457 119.169 119.914 -0.479 0.000 2.515 141 V HA -0.240 3.939 4.120 0.098 0.000 0.250 141 V C 2.612 178.592 176.094 -0.189 0.000 1.058 141 V CA 1.745 63.872 62.300 -0.289 0.000 1.064 141 V CB -0.695 31.028 31.823 -0.166 0.000 0.675 141 V HN 0.443 nan 8.190 nan 0.000 0.461 142 K N -0.229 120.065 120.400 -0.178 0.000 2.062 142 K HA -0.112 4.267 4.320 0.098 0.000 0.205 142 K C 2.073 178.580 176.600 -0.156 0.000 1.051 142 K CA 1.242 57.450 56.287 -0.132 0.000 0.941 142 K CB -0.077 32.362 32.500 -0.101 0.000 0.719 142 K HN 0.523 nan 8.250 nan 0.000 0.440 143 Q N 0.095 119.785 119.800 -0.183 0.000 2.392 143 Q HA -0.007 4.392 4.340 0.098 0.000 0.203 143 Q C 0.579 176.464 176.000 -0.191 0.000 0.917 143 Q CA 0.510 56.212 55.803 -0.168 0.000 0.939 143 Q CB 0.803 29.450 28.738 -0.153 0.000 1.063 143 Q HN 0.296 nan 8.270 nan 0.000 0.516 144 T N -4.443 109.977 114.554 -0.223 0.000 2.716 144 T HA 0.280 4.689 4.350 0.098 0.000 0.286 144 T C -0.067 174.474 174.700 -0.266 0.000 1.052 144 T CA -0.767 61.203 62.100 -0.216 0.000 1.024 144 T CB 0.927 69.711 68.868 -0.139 0.000 1.349 144 T HN 0.038 nan 8.240 nan 0.000 0.525 145 H N -0.978 118.061 119.070 -0.052 0.000 2.526 145 H HA 0.449 5.064 4.556 0.098 0.000 0.274 145 H C 0.340 175.652 175.328 -0.027 0.000 0.999 145 H CA -0.181 55.848 56.048 -0.031 0.000 1.157 145 H CB 0.076 29.828 29.762 -0.016 0.000 1.407 145 H HN 0.263 nan 8.280 nan 0.000 0.568 146 V N 3.537 123.465 119.914 0.024 0.000 2.493 146 V HA -0.006 4.173 4.120 0.098 0.000 0.292 146 V C -1.765 174.344 176.094 0.025 0.000 1.016 146 V CA -1.274 61.031 62.300 0.009 0.000 1.097 146 V CB 0.430 32.204 31.823 -0.083 0.000 0.947 146 V HN 0.205 nan 8.190 nan 0.000 0.479 147 P HA 0.049 nan 4.420 nan 0.000 0.269 147 P C -0.086 177.326 177.300 0.187 0.000 1.215 147 P CA -0.250 62.920 63.100 0.116 0.000 0.780 147 P CB 0.331 32.103 31.700 0.120 0.000 0.898 148 N N 2.499 121.321 118.700 0.205 0.000 3.245 148 N HA 0.219 5.018 4.740 0.098 0.000 0.296 148 N C -0.815 174.907 175.510 0.353 0.000 1.254 148 N CA -0.073 53.182 53.050 0.342 0.000 1.190 148 N CB -1.224 37.412 38.487 0.247 0.000 1.460 148 N HN 0.333 nan 8.380 nan 0.000 0.538 149 L N -1.518 119.955 121.223 0.416 0.000 2.794 149 L HA 0.752 5.151 4.340 0.098 0.000 0.261 149 L C -1.596 175.445 176.870 0.285 0.000 0.989 149 L CA -1.210 53.744 54.840 0.191 0.000 0.900 149 L CB 1.271 43.368 42.059 0.062 0.000 1.473 149 L HN -0.009 nan 8.230 nan 0.000 0.414 150 F N -0.483 119.437 119.950 -0.050 0.000 2.662 150 F HA 0.954 5.541 4.527 0.100 0.000 0.312 150 F C -0.793 174.980 175.800 -0.043 0.000 1.113 150 F CA -0.428 57.552 58.000 -0.034 0.000 0.951 150 F CB 1.549 40.452 39.000 -0.162 0.000 1.344 150 F HN 0.732 nan 8.300 nan 0.000 0.462 151 S N 1.184 116.945 115.700 0.102 0.000 2.549 151 S HA 0.855 5.384 4.470 0.098 0.000 0.280 151 S C -1.599 173.066 174.600 0.109 0.000 1.109 151 S CA -0.840 57.301 58.200 -0.098 0.000 0.905 151 S CB 1.913 64.880 63.200 -0.388 0.000 1.081 151 S HN 0.858 nan 8.310 nan 0.000 0.477 152 L N 1.780 123.028 121.223 0.043 0.000 2.381 152 L HA 0.553 4.952 4.340 0.098 0.000 0.274 152 L C -0.470 176.498 176.870 0.164 0.000 0.988 152 L CA -0.378 54.535 54.840 0.122 0.000 0.824 152 L CB 2.062 44.187 42.059 0.109 0.000 1.263 152 L HN 0.774 nan 8.230 nan 0.000 0.410 153 Q N 5.043 124.960 119.800 0.195 0.000 2.413 153 Q HA 0.470 4.868 4.340 0.098 0.000 0.258 153 Q C -1.604 174.376 176.000 -0.033 0.000 1.037 153 Q CA -0.558 55.345 55.803 0.167 0.000 0.764 153 Q CB 1.189 30.020 28.738 0.154 0.000 1.217 153 Q HN 0.622 nan 8.270 nan 0.000 0.490 154 L N 3.606 124.753 121.223 -0.127 0.000 2.264 154 L HA 0.475 4.873 4.340 0.098 0.000 0.289 154 L C -0.542 176.263 176.870 -0.108 0.000 1.044 154 L CA -0.800 53.816 54.840 -0.374 0.000 0.807 154 L CB 1.153 42.838 42.059 -0.623 0.000 1.192 154 L HN 0.633 nan 8.230 nan 0.000 0.425 155 c N 2.946 121.556 118.600 0.015 0.000 2.319 155 c HA 0.633 5.261 4.570 0.098 0.000 0.335 155 c C 1.246 175.431 174.090 0.158 0.000 1.274 155 c CA -0.689 55.684 56.329 0.073 0.000 1.806 155 c CB 0.670 43.210 42.510 0.050 0.000 2.329 155 c HN 0.982 nan 8.230 nan 0.000 0.524 156 G N 1.673 110.524 108.800 0.085 0.000 2.485 156 G HA2 0.584 4.603 3.960 0.098 0.000 0.260 156 G HA3 0.584 4.603 3.960 0.098 0.000 0.260 156 G C -0.018 174.906 174.900 0.040 0.000 1.459 156 G CA 0.285 45.435 45.100 0.084 0.000 1.060 156 G HN 1.083 nan 8.290 nan 0.000 0.546 170 V N 0.683 120.554 119.914 -0.073 0.000 3.141 170 V HA 1.139 5.318 4.120 0.098 0.000 0.312 170 V C 0.207 176.291 176.094 -0.016 0.000 1.157 170 V CA -0.015 62.255 62.300 -0.050 0.000 1.041 170 V CB 1.419 33.160 31.823 -0.138 0.000 1.071 170 V HN 1.230 nan 8.190 nan 0.000 0.441 171 G N -1.196 107.663 108.800 0.099 0.000 2.766 171 G HA2 0.976 4.994 3.960 0.098 0.000 0.288 171 G HA3 0.976 4.994 3.960 0.098 0.000 0.288 171 G C -0.402 174.601 174.900 0.172 0.000 1.408 171 G CA -0.272 44.885 45.100 0.095 0.000 0.852 171 G HN 1.901 nan 8.290 nan 0.000 0.487 172 G N -1.549 107.295 108.800 0.072 0.000 2.321 172 G HA2 0.559 4.577 3.960 0.098 0.000 0.296 172 G HA3 0.559 4.577 3.960 0.098 0.000 0.296 172 G C -1.418 173.483 174.900 0.002 0.000 1.287 172 G CA 0.015 45.123 45.100 0.014 0.000 0.846 172 G HN 1.202 nan 8.290 nan 0.000 0.508 173 S N -0.220 115.486 115.700 0.009 0.000 2.538 173 S HA 0.648 5.177 4.470 0.098 0.000 0.288 173 S C -0.458 174.185 174.600 0.073 0.000 1.108 173 S CA -0.484 57.742 58.200 0.043 0.000 0.971 173 S CB 1.632 64.868 63.200 0.060 0.000 1.041 173 S HN 0.783 nan 8.310 nan 0.000 0.483 174 M N 4.893 124.537 119.600 0.074 0.000 2.044 174 M HA 0.472 5.011 4.480 0.098 0.000 0.333 174 M C -1.599 174.789 176.300 0.146 0.000 1.004 174 M CA -0.672 54.690 55.300 0.102 0.000 0.954 174 M CB 0.142 32.762 32.600 0.034 0.000 1.468 174 M HN 0.430 nan 8.290 nan 0.000 0.414 175 I N 6.867 127.560 120.570 0.205 0.000 2.322 175 I HA 0.241 4.470 4.170 0.098 0.000 0.292 175 I C -0.180 176.088 176.117 0.251 0.000 1.060 175 I CA -0.267 61.161 61.300 0.214 0.000 1.309 175 I CB 0.140 38.289 38.000 0.248 0.000 1.415 175 I HN 0.736 nan 8.210 nan 0.000 0.492 176 I N 5.534 126.246 120.570 0.235 0.000 2.312 176 I HA 0.382 4.611 4.170 0.098 0.000 0.291 176 I C 1.122 177.403 176.117 0.274 0.000 1.031 176 I CA 0.129 61.614 61.300 0.309 0.000 1.293 176 I CB 1.052 39.202 38.000 0.250 0.000 1.403 176 I HN 0.864 nan 8.210 nan 0.000 0.484 177 G N 3.835 112.841 108.800 0.345 0.000 2.159 177 G HA2 -0.027 3.991 3.960 0.098 0.000 0.227 177 G HA3 -0.027 3.991 3.960 0.098 0.000 0.227 177 G C 0.178 175.195 174.900 0.195 0.000 0.986 177 G CA -0.297 44.954 45.100 0.252 0.000 0.651 177 G HN 1.180 nan 8.290 nan 0.000 0.523 178 G N -1.251 107.665 108.800 0.194 0.000 2.341 178 G HA2 0.575 4.594 3.960 0.098 0.000 0.299 178 G HA3 0.575 4.594 3.960 0.098 0.000 0.299 178 G C -1.555 173.443 174.900 0.164 0.000 1.274 178 G CA -0.349 44.847 45.100 0.159 0.000 0.853 178 G HN 0.786 nan 8.290 nan 0.000 0.493 179 I N 0.944 121.625 120.570 0.185 0.000 2.465 179 I HA 0.366 4.595 4.170 0.098 0.000 0.291 179 I C -1.271 175.032 176.117 0.309 0.000 1.014 179 I CA -0.673 60.776 61.300 0.248 0.000 1.093 179 I CB 2.230 40.330 38.000 0.167 0.000 1.267 179 I HN 0.350 nan 8.210 nan 0.000 0.431 180 D N 5.088 125.697 120.400 0.348 0.000 2.381 180 D HA 0.205 4.903 4.640 0.098 0.000 0.235 180 D C 0.796 177.169 176.300 0.121 0.000 1.068 180 D CA -0.251 53.876 54.000 0.210 0.000 0.832 180 D CB 1.007 41.877 40.800 0.116 0.000 1.101 180 D HN 0.558 nan 8.370 nan 0.000 0.515 181 H N 1.537 120.635 119.070 0.046 0.000 2.521 181 H HA -0.079 4.536 4.556 0.098 0.000 0.286 181 H C 1.742 176.872 175.328 -0.331 0.000 1.034 181 H CA 1.000 56.945 56.048 -0.171 0.000 1.278 181 H CB 0.584 30.250 29.762 -0.159 0.000 1.386 181 H HN 0.379 nan 8.280 nan 0.000 0.567 182 S N 0.485 116.130 115.700 -0.091 0.000 2.561 182 S HA 0.007 4.535 4.470 0.098 0.000 0.225 182 S C 1.821 176.314 174.600 -0.178 0.000 0.977 182 S CA 0.174 58.298 58.200 -0.126 0.000 0.926 182 S CB -0.361 62.800 63.200 -0.065 0.000 0.769 182 S HN 0.301 nan 8.310 nan 0.000 0.533 183 L N 0.297 121.358 121.223 -0.269 0.000 2.567 183 L HA 0.325 4.723 4.340 0.098 0.000 0.225 183 L C 0.350 177.058 176.870 -0.271 0.000 1.119 183 L CA -0.146 54.472 54.840 -0.369 0.000 0.871 183 L CB -0.323 41.287 42.059 -0.748 0.000 1.036 183 L HN 0.592 nan 8.230 nan 0.000 0.459 184 Y N -2.256 117.854 120.300 -0.316 0.000 2.625 184 Y HA 0.651 5.260 4.550 0.098 0.000 0.338 184 Y C -0.388 175.467 175.900 -0.076 0.000 1.123 184 Y CA -1.487 56.523 58.100 -0.149 0.000 1.046 184 Y CB 0.958 39.384 38.460 -0.057 0.000 1.299 184 Y HN -0.090 nan 8.280 nan 0.000 0.464 185 T N -0.767 113.826 114.554 0.064 0.000 2.930 185 T HA 0.811 5.219 4.350 0.098 0.000 0.290 185 T C 0.401 175.185 174.700 0.140 0.000 1.052 185 T CA -0.259 61.827 62.100 -0.022 0.000 1.017 185 T CB 1.081 69.903 68.868 -0.077 0.000 1.137 185 T HN 2.322 nan 8.240 nan 0.000 0.511 186 G N 1.366 110.218 108.800 0.086 0.000 2.645 186 G HA2 -0.052 3.967 3.960 0.098 0.000 0.239 186 G HA3 -0.052 3.967 3.960 0.098 0.000 0.239 186 G C -0.219 174.817 174.900 0.226 0.000 1.331 186 G CA -0.290 44.895 45.100 0.142 0.000 0.890 186 G HN 1.255 nan 8.290 nan 0.000 0.572 187 S N -0.629 115.182 115.700 0.185 0.000 2.617 187 S HA 0.653 5.181 4.470 0.098 0.000 0.283 187 S C 0.526 175.097 174.600 -0.048 0.000 1.189 187 S CA -0.596 57.640 58.200 0.059 0.000 1.036 187 S CB 1.456 64.580 63.200 -0.126 0.000 1.014 187 S HN 0.649 nan 8.310 nan 0.000 0.522 188 L N 1.819 122.886 121.223 -0.261 0.000 2.331 188 L HA 0.306 4.704 4.340 0.098 0.000 0.278 188 L C -1.030 175.414 176.870 -0.709 0.000 1.106 188 L CA -0.069 54.465 54.840 -0.510 0.000 0.824 188 L CB 0.410 42.082 42.059 -0.645 0.000 1.142 188 L HN 0.641 nan 8.230 nan 0.000 0.443 189 W N 2.800 123.683 121.300 -0.695 0.000 2.587 189 W HA 0.457 5.175 4.660 0.097 0.000 0.324 189 W C -0.738 175.199 176.519 -0.970 0.000 1.040 189 W CA -0.246 56.556 57.345 -0.904 0.000 1.222 189 W CB 1.106 29.699 29.460 -1.446 0.000 1.381 189 W HN 0.202 nan 8.180 nan 0.000 0.483 190 Y N 1.498 121.638 120.300 -0.266 0.000 2.409 190 Y HA 0.564 5.172 4.550 0.098 0.000 0.339 190 Y C 0.501 176.586 175.900 0.308 0.000 1.033 190 Y CA -0.779 57.317 58.100 -0.007 0.000 1.094 190 Y CB 2.353 40.777 38.460 -0.060 0.000 1.210 190 Y HN 0.152 nan 8.280 nan 0.000 0.456 191 T N 4.563 119.438 114.554 0.534 0.000 2.863 191 T HA 0.506 4.915 4.350 0.098 0.000 0.285 191 T C -2.905 171.967 174.700 0.287 0.000 1.009 191 T CA -2.622 59.751 62.100 0.454 0.000 0.989 191 T CB 1.159 70.272 68.868 0.408 0.000 1.004 191 T HN 0.226 nan 8.240 nan 0.000 0.455 192 P HA 0.276 nan 4.420 nan 0.000 0.271 192 P C -0.467 176.938 177.300 0.175 0.000 1.216 192 P CA -0.200 62.999 63.100 0.165 0.000 0.776 192 P CB 0.263 32.042 31.700 0.131 0.000 0.881 193 I N 3.612 124.286 120.570 0.174 0.000 2.421 193 I HA 0.107 4.336 4.170 0.098 0.000 0.291 193 I C 2.001 178.215 176.117 0.161 0.000 1.089 193 I CA 0.045 61.471 61.300 0.209 0.000 1.354 193 I CB 0.433 38.586 38.000 0.254 0.000 1.413 193 I HN 0.453 nan 8.210 nan 0.000 0.513 194 R N 6.007 126.617 120.500 0.183 0.000 2.075 194 R HA 0.010 4.408 4.340 0.098 0.000 0.232 194 R C 0.790 177.154 176.300 0.107 0.000 1.126 194 R CA 1.216 57.403 56.100 0.146 0.000 0.963 194 R CB 0.301 30.708 30.300 0.178 0.000 0.858 194 R HN 0.615 nan 8.270 nan 0.000 0.435 195 R N 0.128 120.722 120.500 0.157 0.000 2.566 195 R HA 0.109 4.508 4.340 0.098 0.000 0.271 195 R C -1.605 174.768 176.300 0.122 0.000 1.071 195 R CA -0.471 55.664 56.100 0.059 0.000 0.915 195 R CB 1.638 31.899 30.300 -0.065 0.000 1.228 195 R HN 0.052 nan 8.270 nan 0.000 0.449 196 E N 4.903 125.006 120.200 -0.160 0.000 1.856 196 E HA 0.083 4.492 4.350 0.098 0.000 0.263 196 E C -0.239 176.268 176.600 -0.154 0.000 1.137 196 E CA -0.032 56.003 56.400 -0.609 0.000 1.007 196 E CB 0.252 29.268 29.700 -1.139 0.000 1.117 196 E HN 0.484 nan 8.360 nan 0.000 0.438 197 W N 1.570 122.785 121.300 -0.142 0.000 4.559 197 W HA 0.185 4.904 4.660 0.099 0.000 0.172 197 W C -0.180 176.295 176.519 -0.073 0.000 3.305 197 W CA -0.348 56.957 57.345 -0.065 0.000 1.529 197 W CB -0.746 28.655 29.460 -0.099 0.000 1.951 197 W HN 0.038 nan 8.180 nan 0.000 0.514 198 Y N 0.978 120.981 120.300 -0.495 0.000 2.279 198 Y HA 0.159 4.767 4.550 0.097 0.000 0.350 198 Y C 0.145 175.971 175.900 -0.124 0.000 1.288 198 Y CA -0.007 57.860 58.100 -0.389 0.000 1.547 198 Y CB -0.132 37.961 38.460 -0.612 0.000 1.381 198 Y HN -0.125 nan 8.280 nan 0.000 0.630 199 Y N 0.894 121.401 120.300 0.346 0.000 2.530 199 Y HA 0.074 4.682 4.550 0.097 0.000 0.340 199 Y C 0.513 176.572 175.900 0.265 0.000 1.247 199 Y CA -0.177 58.143 58.100 0.366 0.000 1.727 199 Y CB -0.417 38.283 38.460 0.399 0.000 1.613 199 Y HN 0.429 nan 8.280 nan 0.000 0.464 200 E N 2.955 123.370 120.200 0.358 0.000 2.259 200 E HA 0.446 4.854 4.350 0.098 0.000 0.281 200 E C -0.723 176.040 176.600 0.273 0.000 1.027 200 E CA -0.554 56.028 56.400 0.303 0.000 0.838 200 E CB 0.884 30.854 29.700 0.451 0.000 1.066 200 E HN 0.436 nan 8.360 nan 0.000 0.401 201 V N 1.557 121.597 119.914 0.210 0.000 3.164 201 V HA 0.631 4.810 4.120 0.098 0.000 0.313 201 V C -0.431 175.743 176.094 0.134 0.000 1.188 201 V CA -0.994 61.410 62.300 0.172 0.000 1.058 201 V CB 1.648 33.564 31.823 0.155 0.000 1.110 201 V HN 0.600 nan 8.190 nan 0.000 0.453 202 I N 1.625 122.255 120.570 0.100 0.000 2.389 202 I HA 0.474 4.702 4.170 0.098 0.000 0.288 202 I C -0.652 175.481 176.117 0.027 0.000 0.999 202 I CA -0.434 60.917 61.300 0.085 0.000 1.129 202 I CB 1.750 39.807 38.000 0.095 0.000 1.288 202 I HN 0.497 nan 8.210 nan 0.000 0.444 203 I N 6.790 127.380 120.570 0.034 0.000 2.371 203 I HA 0.102 4.331 4.170 0.098 0.000 0.290 203 I C 1.124 177.271 176.117 0.049 0.000 1.028 203 I CA -0.226 61.056 61.300 -0.029 0.000 1.345 203 I CB 1.513 39.477 38.000 -0.060 0.000 1.407 203 I HN 0.489 nan 8.210 nan 0.000 0.501 204 V N 2.813 122.722 119.914 -0.008 0.000 3.605 204 V HA 0.412 4.591 4.120 0.098 0.000 0.284 204 V C 0.471 176.578 176.094 0.022 0.000 1.386 204 V CA 0.007 62.334 62.300 0.045 0.000 1.053 204 V CB -0.140 31.687 31.823 0.008 0.000 0.857 204 V HN 0.894 nan 8.190 nan 0.000 0.436 205 R N -0.411 120.020 120.500 -0.116 0.000 2.664 205 R HA 0.637 5.035 4.340 0.098 0.000 0.260 205 R C -2.514 173.542 176.300 -0.406 0.000 1.062 205 R CA -0.374 55.584 56.100 -0.237 0.000 0.902 205 R CB 2.457 32.481 30.300 -0.459 0.000 1.258 205 R HN 0.037 nan 8.270 nan 0.000 0.465 206 V N 2.651 122.258 119.914 -0.512 0.000 2.588 206 V HA 0.473 4.652 4.120 0.098 0.000 0.304 206 V C -0.716 175.289 176.094 -0.149 0.000 1.042 206 V CA -0.729 61.337 62.300 -0.390 0.000 0.877 206 V CB 1.899 33.344 31.823 -0.630 0.000 0.996 206 V HN 0.759 nan 8.190 nan 0.000 0.425 207 E N 4.244 124.412 120.200 -0.053 0.000 2.238 207 E HA 0.687 5.096 4.350 0.098 0.000 0.267 207 E C -1.331 175.259 176.600 -0.017 0.000 0.887 207 E CA -0.656 55.733 56.400 -0.017 0.000 0.769 207 E CB 2.891 32.616 29.700 0.041 0.000 1.187 207 E HN 0.531 nan 8.360 nan 0.000 0.416 208 I N 2.651 123.216 120.570 -0.008 0.000 2.498 208 I HA 0.200 4.429 4.170 0.098 0.000 0.290 208 I C 0.200 176.334 176.117 0.028 0.000 1.032 208 I CA -0.644 60.662 61.300 0.010 0.000 1.073 208 I CB 1.623 39.619 38.000 -0.007 0.000 1.251 208 I HN 0.609 nan 8.210 nan 0.000 0.426 209 N N 4.243 122.977 118.700 0.057 0.000 2.753 209 N HA -0.208 4.591 4.740 0.098 0.000 0.251 209 N C 0.736 176.270 175.510 0.039 0.000 1.097 209 N CA 1.588 54.673 53.050 0.059 0.000 0.786 209 N CB -0.735 37.783 38.487 0.051 0.000 1.137 209 N HN 1.173 nan 8.380 nan 0.000 0.566 210 G N -2.000 106.819 108.800 0.033 0.000 2.175 210 G HA2 -0.308 3.710 3.960 0.098 0.000 0.244 210 G HA3 -0.308 3.710 3.960 0.098 0.000 0.244 210 G C -0.252 174.654 174.900 0.010 0.000 0.982 210 G CA 0.493 45.608 45.100 0.025 0.000 0.641 210 G HN 0.624 nan 8.290 nan 0.000 0.527 211 Q N 0.476 120.279 119.800 0.004 0.000 2.316 211 Q HA 0.469 4.867 4.340 0.098 0.000 0.264 211 Q C -0.916 175.072 176.000 -0.019 0.000 0.987 211 Q CA -0.910 54.888 55.803 -0.009 0.000 0.852 211 Q CB 1.816 30.551 28.738 -0.006 0.000 1.287 211 Q HN 0.213 nan 8.270 nan 0.000 0.448 212 D N 2.113 122.492 120.400 -0.035 0.000 2.450 212 D HA -0.029 4.669 4.640 0.098 0.000 0.247 212 D C 0.662 176.958 176.300 -0.006 0.000 1.162 212 D CA 0.312 54.288 54.000 -0.040 0.000 0.879 212 D CB 0.958 41.721 40.800 -0.062 0.000 1.163 212 D HN 0.585 nan 8.370 nan 0.000 0.472 213 L N 3.270 124.507 121.223 0.023 0.000 2.549 213 L HA -0.104 4.294 4.340 0.098 0.000 0.230 213 L C 1.062 177.965 176.870 0.055 0.000 1.162 213 L CA 0.509 55.381 54.840 0.053 0.000 0.834 213 L CB -0.515 41.614 42.059 0.117 0.000 0.947 213 L HN 0.597 nan 8.230 nan 0.000 0.452 214 K N 0.543 120.972 120.400 0.049 0.000 3.257 214 K HA -0.191 4.187 4.320 0.098 0.000 0.270 214 K C -0.305 176.288 176.600 -0.011 0.000 0.984 214 K CA 0.641 56.935 56.287 0.011 0.000 0.739 214 K CB -1.319 31.174 32.500 -0.011 0.000 1.351 214 K HN 0.351 nan 8.250 nan 0.000 0.463 215 M N 0.084 119.672 119.600 -0.019 0.000 2.664 215 M HA 0.204 4.743 4.480 0.098 0.000 0.314 215 M C 0.223 176.379 176.300 -0.240 0.000 1.200 215 M CA -1.039 54.164 55.300 -0.162 0.000 0.916 215 M CB 1.176 33.610 32.600 -0.277 0.000 1.717 215 M HN 0.002 nan 8.290 nan 0.000 0.470 216 D N 1.296 121.555 120.400 -0.233 0.000 2.472 216 D HA -0.018 4.681 4.640 0.098 0.000 0.248 216 D C 1.078 177.153 176.300 -0.375 0.000 1.174 216 D CA -0.117 53.753 54.000 -0.216 0.000 0.883 216 D CB 0.921 41.623 40.800 -0.163 0.000 1.149 216 D HN 0.810 nan 8.370 nan 0.000 0.488 217 c N 3.788 122.237 118.600 -0.252 0.000 2.422 217 c HA 0.020 4.649 4.570 0.098 0.000 0.286 217 c C 2.074 176.075 174.090 -0.149 0.000 1.412 217 c CA -0.171 56.020 56.329 -0.231 0.000 1.786 217 c CB -0.607 41.963 42.510 0.100 0.000 1.835 217 c HN 0.602 nan 8.230 nan 0.000 0.533 218 K N 0.939 121.278 120.400 -0.102 0.000 2.147 218 K HA -0.110 4.269 4.320 0.098 0.000 0.205 218 K C 2.109 178.691 176.600 -0.030 0.000 1.049 218 K CA 1.455 57.746 56.287 0.008 0.000 0.936 218 K CB -0.158 32.370 32.500 0.046 0.000 0.722 218 K HN 0.581 nan 8.250 nan 0.000 0.446 219 E N 0.080 120.152 120.200 -0.213 0.000 2.204 219 E HA -0.182 4.227 4.350 0.098 0.000 0.195 219 E C 1.779 178.348 176.600 -0.053 0.000 0.990 219 E CA 1.241 57.526 56.400 -0.192 0.000 0.821 219 E CB -0.238 29.278 29.700 -0.307 0.000 0.750 219 E HN 0.555 nan 8.360 nan 0.000 0.477 220 Y N 0.708 121.033 120.300 0.042 0.000 2.352 220 Y HA -0.028 4.581 4.550 0.098 0.000 0.292 220 Y C 1.444 177.373 175.900 0.047 0.000 1.136 220 Y CA 0.370 58.490 58.100 0.033 0.000 1.227 220 Y CB 0.196 38.662 38.460 0.009 0.000 0.991 220 Y HN 0.007 nan 8.280 nan 0.000 0.545 221 N N -1.005 117.820 118.700 0.207 0.000 2.351 221 N HA -0.002 4.797 4.740 0.098 0.000 0.254 221 N C -1.240 174.361 175.510 0.152 0.000 1.241 221 N CA -0.067 53.087 53.050 0.173 0.000 0.883 221 N CB 0.305 38.909 38.487 0.196 0.000 1.202 221 N HN 0.200 nan 8.380 nan 0.000 0.512 222 Y N 2.878 123.127 120.300 -0.085 0.000 2.385 222 Y HA 0.173 4.783 4.550 0.099 0.000 0.341 222 Y C 0.642 176.393 175.900 -0.247 0.000 0.965 222 Y CA -1.076 56.823 58.100 -0.335 0.000 1.180 222 Y CB 0.590 38.829 38.460 -0.369 0.000 1.139 222 Y HN 0.001 nan 8.280 nan 0.000 0.502 223 D N 3.954 123.975 120.400 -0.630 0.000 2.349 223 D HA 0.091 4.790 4.640 0.098 0.000 0.214 223 D C -0.496 175.828 176.300 0.040 0.000 1.063 223 D CA 0.090 53.812 54.000 -0.464 0.000 0.847 223 D CB 0.142 40.695 40.800 -0.411 0.000 0.933 223 D HN 0.625 nan 8.370 nan 0.000 0.513 224 K N -1.986 118.419 120.400 0.008 0.000 2.607 224 K HA 0.571 4.949 4.320 0.098 0.000 0.287 224 K C -1.579 175.038 176.600 0.028 0.000 0.996 224 K CA -0.837 55.513 56.287 0.105 0.000 0.876 224 K CB 1.213 33.790 32.500 0.128 0.000 1.496 224 K HN -0.188 nan 8.250 nan 0.000 0.415 225 S N 1.088 116.828 115.700 0.066 0.000 2.532 225 S HA 0.678 5.206 4.470 0.098 0.000 0.299 225 S C -0.572 174.051 174.600 0.039 0.000 1.105 225 S CA -0.846 57.374 58.200 0.035 0.000 1.018 225 S CB 0.593 63.832 63.200 0.065 0.000 1.021 225 S HN 0.583 nan 8.310 nan 0.000 0.483 226 I N -0.724 119.846 120.570 0.000 0.000 2.969 226 I HA 0.780 5.009 4.170 0.098 0.000 0.307 226 I C -1.320 174.865 176.117 0.115 0.000 1.149 226 I CA -1.278 60.051 61.300 0.048 0.000 1.008 226 I CB 1.876 39.813 38.000 -0.106 0.000 1.232 226 I HN 0.254 nan 8.210 nan 0.000 0.435 227 V N 2.672 122.723 119.914 0.227 0.000 2.370 227 V HA 0.401 4.580 4.120 0.098 0.000 0.279 227 V C -0.886 175.378 176.094 0.284 0.000 1.029 227 V CA 0.068 62.519 62.300 0.252 0.000 0.870 227 V CB 1.006 32.988 31.823 0.264 0.000 0.984 227 V HN 0.748 nan 8.190 nan 0.000 0.451 228 D N 2.928 123.448 120.400 0.199 0.000 2.358 228 D HA 0.205 4.903 4.640 0.098 0.000 0.253 228 D C 1.096 177.472 176.300 0.126 0.000 1.288 228 D CA -0.059 54.038 54.000 0.162 0.000 0.950 228 D CB 1.803 42.667 40.800 0.107 0.000 1.197 228 D HN 0.491 nan 8.370 nan 0.000 0.550 229 S N 1.233 116.998 115.700 0.107 0.000 2.474 229 S HA -0.019 4.510 4.470 0.098 0.000 0.235 229 S C 1.806 176.445 174.600 0.065 0.000 0.997 229 S CA 0.756 58.999 58.200 0.072 0.000 0.949 229 S CB 0.045 63.248 63.200 0.005 0.000 0.766 229 S HN 0.381 nan 8.310 nan 0.000 0.517 230 G N 0.296 109.123 108.800 0.044 0.000 2.985 230 G HA2 0.284 4.303 3.960 0.098 0.000 0.209 230 G HA3 0.284 4.303 3.960 0.098 0.000 0.209 230 G C 0.154 175.067 174.900 0.022 0.000 1.165 230 G CA 0.102 45.204 45.100 0.005 0.000 0.776 230 G HN 0.492 nan 8.290 nan 0.000 0.541 231 T N -0.223 114.363 114.554 0.054 0.000 2.829 231 T HA 0.391 4.800 4.350 0.098 0.000 0.280 231 T C 1.183 175.922 174.700 0.065 0.000 0.999 231 T CA -0.392 61.737 62.100 0.049 0.000 0.983 231 T CB 2.069 70.962 68.868 0.042 0.000 0.968 231 T HN -0.062 nan 8.240 nan 0.000 0.446 232 T N 2.750 117.338 114.554 0.057 0.000 2.732 232 T HA 0.005 4.414 4.350 0.098 0.000 0.261 232 T C 1.042 175.776 174.700 0.057 0.000 1.040 232 T CA 0.891 63.031 62.100 0.068 0.000 1.145 232 T CB -0.108 68.793 68.868 0.054 0.000 0.866 232 T HN 0.392 nan 8.240 nan 0.000 0.427 233 N N 1.285 120.002 118.700 0.029 0.000 2.445 233 N HA 0.336 5.134 4.740 0.098 0.000 0.264 233 N C -0.698 174.818 175.510 0.010 0.000 1.227 233 N CA -0.664 52.389 53.050 0.005 0.000 0.963 233 N CB 0.300 38.769 38.487 -0.029 0.000 1.188 233 N HN 0.103 nan 8.380 nan 0.000 0.491 234 L N 1.499 122.720 121.223 -0.004 0.000 2.433 234 L HA 0.209 4.608 4.340 0.098 0.000 0.275 234 L C -0.211 176.646 176.870 -0.022 0.000 1.128 234 L CA 0.292 55.129 54.840 -0.006 0.000 0.875 234 L CB -0.140 41.909 42.059 -0.017 0.000 1.171 234 L HN 0.373 nan 8.230 nan 0.000 0.463 235 R N 6.252 126.744 120.500 -0.013 0.000 2.445 235 R HA 0.675 5.074 4.340 0.098 0.000 0.308 235 R C -1.263 175.039 176.300 0.003 0.000 0.961 235 R CA -0.784 55.303 56.100 -0.023 0.000 0.862 235 R CB 1.415 31.686 30.300 -0.048 0.000 1.144 235 R HN 0.604 nan 8.270 nan 0.000 0.447 236 L N 3.597 124.845 121.223 0.043 0.000 2.362 236 L HA 0.520 4.919 4.340 0.098 0.000 0.271 236 L C -2.322 174.598 176.870 0.083 0.000 1.002 236 L CA -2.772 52.125 54.840 0.095 0.000 0.818 236 L CB 2.245 44.416 42.059 0.187 0.000 1.298 236 L HN 0.265 nan 8.230 nan 0.000 0.420 237 P HA -0.037 nan 4.420 nan 0.000 0.266 237 P C 0.308 177.687 177.300 0.130 0.000 1.193 237 P CA -0.079 63.068 63.100 0.079 0.000 0.770 237 P CB 0.659 32.431 31.700 0.120 0.000 0.836 238 K N 3.680 124.139 120.400 0.100 0.000 2.049 238 K HA -0.304 4.075 4.320 0.098 0.000 0.219 238 K C 1.775 178.480 176.600 0.175 0.000 1.056 238 K CA 2.266 58.629 56.287 0.127 0.000 0.946 238 K CB -0.254 32.297 32.500 0.086 0.000 0.723 238 K HN 0.230 nan 8.250 nan 0.000 0.453 239 K N 0.006 120.479 120.400 0.121 0.000 2.097 239 K HA -0.108 4.270 4.320 0.098 0.000 0.206 239 K C 1.916 178.571 176.600 0.092 0.000 1.049 239 K CA 1.486 57.821 56.287 0.079 0.000 0.933 239 K CB 0.109 32.622 32.500 0.022 0.000 0.717 239 K HN 0.088 nan 8.250 nan 0.000 0.442 240 V N 0.765 120.757 119.914 0.129 0.000 2.379 240 V HA -0.186 3.993 4.120 0.098 0.000 0.245 240 V C 1.938 178.118 176.094 0.144 0.000 1.044 240 V CA 1.561 63.952 62.300 0.152 0.000 1.036 240 V CB -0.599 31.357 31.823 0.221 0.000 0.664 240 V HN 0.314 nan 8.190 nan 0.000 0.453 241 F N 1.597 121.573 119.950 0.043 0.000 2.095 241 F HA -0.209 4.377 4.527 0.098 0.000 0.298 241 F C 2.333 178.152 175.800 0.031 0.000 1.104 241 F CA 2.199 60.221 58.000 0.038 0.000 1.232 241 F CB -0.196 38.828 39.000 0.041 0.000 0.987 241 F HN 0.212 nan 8.300 nan 0.000 0.475 242 E N 0.266 120.497 120.200 0.050 0.000 2.051 242 E HA -0.188 4.221 4.350 0.098 0.000 0.192 242 E C 2.401 178.910 176.600 -0.152 0.000 0.991 242 E CA 1.087 57.442 56.400 -0.075 0.000 0.799 242 E CB -0.502 29.230 29.700 0.052 0.000 0.748 242 E HN 0.500 nan 8.360 nan 0.000 0.449 243 A N 1.401 124.176 122.820 -0.075 0.000 1.933 243 A HA -0.135 4.244 4.320 0.098 0.000 0.218 243 A C 2.353 179.867 177.584 -0.117 0.000 1.175 243 A CA 1.759 53.753 52.037 -0.072 0.000 0.628 243 A CB -0.598 18.395 19.000 -0.012 0.000 0.814 243 A HN 0.297 nan 8.150 nan 0.000 0.444 244 A N -0.714 122.020 122.820 -0.143 0.000 1.897 244 A HA 0.077 4.456 4.320 0.098 0.000 0.215 244 A C 2.204 179.641 177.584 -0.246 0.000 1.181 244 A CA 1.566 53.507 52.037 -0.160 0.000 0.620 244 A CB -0.848 18.072 19.000 -0.134 0.000 0.821 244 A HN 0.363 nan 8.150 nan 0.000 0.443 245 V N 0.519 120.181 119.914 -0.419 0.000 2.343 245 V HA -0.273 3.905 4.120 0.098 0.000 0.247 245 V C 2.538 178.316 176.094 -0.527 0.000 1.051 245 V CA 2.368 64.339 62.300 -0.548 0.000 1.036 245 V CB -0.674 30.704 31.823 -0.742 0.000 0.654 245 V HN 0.704 nan 8.190 nan 0.000 0.451 246 K N -0.074 120.107 120.400 -0.366 0.000 2.063 246 K HA -0.219 4.159 4.320 0.098 0.000 0.208 246 K C 2.447 178.915 176.600 -0.220 0.000 1.048 246 K CA 1.896 58.016 56.287 -0.277 0.000 0.928 246 K CB -0.288 32.106 32.500 -0.176 0.000 0.713 246 K HN 0.404 nan 8.250 nan 0.000 0.442 247 S N 0.224 115.821 115.700 -0.172 0.000 2.387 247 S HA -0.006 4.522 4.470 0.098 0.000 0.226 247 S C 1.838 176.388 174.600 -0.083 0.000 1.026 247 S CA 0.774 58.913 58.200 -0.102 0.000 0.972 247 S CB -0.150 63.010 63.200 -0.067 0.000 0.814 247 S HN 0.352 nan 8.310 nan 0.000 0.477 248 I N 0.823 121.320 120.570 -0.121 0.000 2.500 248 I HA -0.088 4.141 4.170 0.098 0.000 0.252 248 I C 2.483 178.560 176.117 -0.065 0.000 1.142 248 I CA 0.833 62.127 61.300 -0.009 0.000 1.451 248 I CB -0.218 37.822 38.000 0.066 0.000 1.093 248 I HN 0.226 nan 8.210 nan 0.000 0.430 249 K N 1.214 121.389 120.400 -0.375 0.000 2.002 249 K HA -0.156 4.223 4.320 0.098 0.000 0.209 249 K C 2.329 178.893 176.600 -0.059 0.000 1.048 249 K CA 1.633 57.730 56.287 -0.316 0.000 0.930 249 K CB -0.311 31.878 32.500 -0.519 0.000 0.714 249 K HN 0.274 nan 8.250 nan 0.000 0.438 250 A N 1.459 124.228 122.820 -0.085 0.000 1.917 250 A HA -0.192 4.187 4.320 0.098 0.000 0.219 250 A C 2.334 179.919 177.584 0.001 0.000 1.182 250 A CA 2.109 54.126 52.037 -0.033 0.000 0.633 250 A CB -0.728 18.245 19.000 -0.044 0.000 0.819 250 A HN 0.385 nan 8.150 nan 0.000 0.448 251 A N -0.229 122.598 122.820 0.012 0.000 2.014 251 A HA 0.048 4.427 4.320 0.098 0.000 0.218 251 A C 2.128 179.714 177.584 0.004 0.000 1.163 251 A CA 1.852 53.904 52.037 0.025 0.000 0.652 251 A CB -0.536 18.501 19.000 0.062 0.000 0.808 251 A HN 1.035 nan 8.150 nan 0.000 0.449 252 S N -0.300 115.417 115.700 0.029 0.000 2.575 252 S HA 0.087 4.616 4.470 0.098 0.000 0.237 252 S C 1.371 176.058 174.600 0.146 0.000 0.975 252 S CA 0.570 58.765 58.200 -0.008 0.000 0.960 252 S CB -0.335 62.815 63.200 -0.083 0.000 0.822 252 S HN 0.687 nan 8.310 nan 0.000 0.472 253 S N 2.210 117.972 115.700 0.104 0.000 2.442 253 S HA -0.191 4.337 4.470 0.098 0.000 0.236 253 S C 2.011 176.648 174.600 0.061 0.000 1.007 253 S CA 1.472 59.736 58.200 0.108 0.000 0.965 253 S CB -1.626 61.607 63.200 0.055 0.000 0.773 253 S HN 0.780 nan 8.310 nan 0.000 0.504 254 T N -0.170 114.398 114.554 0.024 0.000 2.849 254 T HA -0.056 4.353 4.350 0.098 0.000 0.270 254 T C 0.626 175.308 174.700 -0.029 0.000 1.066 254 T CA 0.970 63.066 62.100 -0.008 0.000 1.130 254 T CB -0.472 68.381 68.868 -0.025 0.000 0.864 254 T HN 0.586 nan 8.240 nan 0.000 0.481 255 E N 0.559 120.736 120.200 -0.039 0.000 2.235 255 E HA 0.535 4.944 4.350 0.098 0.000 0.265 255 E C -0.822 175.599 176.600 -0.298 0.000 0.940 255 E CA -0.888 55.401 56.400 -0.186 0.000 0.819 255 E CB 2.050 31.608 29.700 -0.238 0.000 1.206 255 E HN 0.219 nan 8.360 nan 0.000 0.409 256 K N 1.648 121.775 120.400 -0.455 0.000 2.207 256 K HA 0.485 4.864 4.320 0.098 0.000 0.255 256 K C -1.508 174.704 176.600 -0.646 0.000 0.941 256 K CA -0.406 55.684 56.287 -0.329 0.000 0.825 256 K CB 0.756 33.174 32.500 -0.136 0.000 1.119 256 K HN 0.266 nan 8.250 nan 0.000 0.430 257 F N 2.273 122.219 119.950 -0.006 0.000 2.593 257 F HA 0.429 5.015 4.527 0.098 0.000 0.320 257 F C -1.944 173.827 175.800 -0.047 0.000 1.060 257 F CA -2.446 55.450 58.000 -0.173 0.000 0.940 257 F CB 1.100 39.843 39.000 -0.428 0.000 1.268 257 F HN 0.437 nan 8.300 nan 0.000 0.475 258 P HA 0.048 nan 4.420 nan 0.000 0.268 258 P C 0.114 177.545 177.300 0.219 0.000 1.205 258 P CA 0.154 63.330 63.100 0.128 0.000 0.771 258 P CB 0.721 32.469 31.700 0.080 0.000 0.858 259 D N 1.851 122.401 120.400 0.250 0.000 2.312 259 D HA -0.071 4.628 4.640 0.098 0.000 0.211 259 D C 1.929 178.396 176.300 0.278 0.000 0.964 259 D CA 1.368 55.578 54.000 0.351 0.000 0.877 259 D CB -0.459 40.505 40.800 0.273 0.000 0.924 259 D HN 0.477 nan 8.370 nan 0.000 0.515 260 G N -0.870 108.046 108.800 0.192 0.000 2.598 260 G HA2 -0.185 3.834 3.960 0.098 0.000 0.215 260 G HA3 -0.185 3.834 3.960 0.098 0.000 0.215 260 G C 1.241 176.226 174.900 0.142 0.000 1.131 260 G CA 0.255 45.447 45.100 0.154 0.000 0.785 260 G HN 0.351 nan 8.290 nan 0.000 0.539 261 F N 0.299 120.217 119.950 -0.052 0.000 2.128 261 F HA 0.050 4.636 4.527 0.098 0.000 0.295 261 F C 2.098 177.780 175.800 -0.197 0.000 1.100 261 F CA 0.913 58.792 58.000 -0.201 0.000 1.260 261 F CB -0.240 38.496 39.000 -0.439 0.000 1.009 261 F HN 0.214 nan 8.300 nan 0.000 0.476 262 W N 0.577 121.797 121.300 -0.133 0.000 2.525 262 W HA -0.014 4.705 4.660 0.098 0.000 0.259 262 W C 1.688 178.287 176.519 0.133 0.000 1.253 262 W CA 0.346 57.526 57.345 -0.275 0.000 1.262 262 W CB -0.336 29.039 29.460 -0.142 0.000 1.122 262 W HN 0.016 nan 8.180 nan 0.000 0.607 263 L N 0.054 121.452 121.223 0.292 0.000 2.592 263 L HA 0.307 4.706 4.340 0.098 0.000 0.227 263 L C 1.860 178.825 176.870 0.158 0.000 1.127 263 L CA 0.694 55.686 54.840 0.253 0.000 0.884 263 L CB -0.681 41.487 42.059 0.182 0.000 1.065 263 L HN 0.243 nan 8.230 nan 0.000 0.457 264 G N 0.185 109.050 108.800 0.108 0.000 2.157 264 G HA2 -0.271 3.748 3.960 0.098 0.000 0.248 264 G HA3 -0.271 3.748 3.960 0.098 0.000 0.248 264 G C 0.673 175.602 174.900 0.048 0.000 0.979 264 G CA 0.568 45.704 45.100 0.060 0.000 0.650 264 G HN 0.450 nan 8.290 nan 0.000 0.529 265 E N -0.036 120.201 120.200 0.061 0.000 2.035 265 E HA 0.120 4.529 4.350 0.098 0.000 0.191 265 E C 1.163 177.808 176.600 0.076 0.000 0.966 265 E CA 0.374 56.813 56.400 0.064 0.000 0.823 265 E CB -0.015 29.725 29.700 0.068 0.000 0.791 265 E HN 0.630 nan 8.360 nan 0.000 0.459 266 Q N 1.744 121.604 119.800 0.101 0.000 2.304 266 Q HA 0.247 4.646 4.340 0.098 0.000 0.260 266 Q C -0.465 175.651 176.000 0.195 0.000 0.965 266 Q CA -0.282 55.590 55.803 0.116 0.000 0.898 266 Q CB 0.757 29.562 28.738 0.112 0.000 1.196 266 Q HN 0.218 nan 8.270 nan 0.000 0.402 267 L N -0.087 121.216 121.223 0.133 0.000 2.292 267 L HA 0.673 5.072 4.340 0.098 0.000 0.284 267 L C -0.248 176.641 176.870 0.032 0.000 1.065 267 L CA -1.020 53.915 54.840 0.158 0.000 0.806 267 L CB 0.771 42.878 42.059 0.079 0.000 1.175 267 L HN 0.290 nan 8.230 nan 0.000 0.431 268 V N 3.614 123.507 119.914 -0.035 0.000 2.644 268 V HA 0.524 4.703 4.120 0.098 0.000 0.295 268 V C -0.185 175.668 176.094 -0.402 0.000 1.053 268 V CA -0.178 61.903 62.300 -0.365 0.000 0.987 268 V CB 1.442 32.842 31.823 -0.704 0.000 1.006 268 V HN 1.072 nan 8.190 nan 0.000 0.472 269 c N 5.659 123.933 118.600 -0.542 0.000 2.614 269 c HA 0.723 5.352 4.570 0.098 0.000 0.320 269 c C -0.683 173.055 174.090 -0.585 0.000 1.200 269 c CA -1.109 54.981 56.329 -0.397 0.000 1.700 269 c CB 1.412 43.787 42.510 -0.225 0.000 2.275 269 c HN 0.926 nan 8.230 nan 0.000 0.492 270 W N 0.372 121.660 121.300 -0.020 0.000 2.975 270 W HA 0.416 5.135 4.660 0.098 0.000 0.342 270 W C -0.244 176.255 176.519 -0.035 0.000 1.168 270 W CA -0.499 56.828 57.345 -0.030 0.000 1.141 270 W CB 1.074 30.519 29.460 -0.025 0.000 1.445 270 W HN 0.695 nan 8.180 nan 0.000 0.560 271 Q N 1.564 121.487 119.800 0.205 0.000 2.263 271 Q HA 0.244 4.642 4.340 0.098 0.000 0.289 271 Q C 0.376 176.438 176.000 0.105 0.000 1.061 271 Q CA 0.127 55.994 55.803 0.106 0.000 0.927 271 Q CB 0.760 29.545 28.738 0.079 0.000 1.154 271 Q HN 0.443 nan 8.270 nan 0.000 0.378 272 A N 3.932 126.792 122.820 0.067 0.000 2.540 272 A HA 0.269 4.648 4.320 0.098 0.000 0.268 272 A C 1.176 178.798 177.584 0.062 0.000 1.061 272 A CA 0.905 52.979 52.037 0.062 0.000 0.821 272 A CB -1.097 17.924 19.000 0.035 0.000 0.970 272 A HN 1.303 nan 8.150 nan 0.000 0.524 273 G N 1.679 110.523 108.800 0.074 0.000 2.184 273 G HA2 -0.177 3.842 3.960 0.098 0.000 0.206 273 G HA3 -0.177 3.842 3.960 0.098 0.000 0.206 273 G C 0.696 175.607 174.900 0.018 0.000 0.995 273 G CA 0.799 45.933 45.100 0.057 0.000 0.651 273 G HN 1.978 nan 8.290 nan 0.000 0.511 274 T N -1.255 113.300 114.554 0.001 0.000 3.129 274 T HA 0.398 4.807 4.350 0.098 0.000 0.267 274 T C 0.789 175.323 174.700 -0.276 0.000 1.018 274 T CA 0.811 62.873 62.100 -0.064 0.000 0.903 274 T CB 0.382 69.256 68.868 0.010 0.000 1.067 274 T HN 0.341 nan 8.240 nan 0.000 0.549 275 T N 6.073 120.397 114.554 -0.383 0.000 2.792 275 T HA 0.151 4.560 4.350 0.098 0.000 0.286 275 T C -2.143 171.958 174.700 -0.998 0.000 0.970 275 T CA -0.598 60.929 62.100 -0.955 0.000 1.187 275 T CB 0.535 68.721 68.868 -1.137 0.000 0.915 275 T HN 0.250 nan 8.240 nan 0.000 0.529 276 P HA 0.082 nan 4.420 nan 0.000 0.231 276 P C 0.278 177.434 177.300 -0.239 0.000 1.756 276 P CA -0.257 62.530 63.100 -0.522 0.000 0.990 276 P CB -0.319 31.087 31.700 -0.489 0.000 1.973 277 W N 2.114 123.358 121.300 -0.093 0.000 2.325 277 W HA -0.261 4.458 4.660 0.097 0.000 0.299 277 W C 2.074 178.656 176.519 0.105 0.000 1.215 277 W CA 1.267 58.625 57.345 0.022 0.000 1.244 277 W CB -1.108 28.333 29.460 -0.031 0.000 1.140 277 W HN 0.315 nan 8.180 nan 0.000 0.523 278 N N 1.413 120.283 118.700 0.282 0.000 2.443 278 N HA -0.175 4.624 4.740 0.098 0.000 0.184 278 N C 1.409 176.982 175.510 0.104 0.000 1.037 278 N CA 1.768 54.934 53.050 0.193 0.000 0.896 278 N CB -0.902 37.663 38.487 0.130 0.000 0.959 278 N HN 0.383 nan 8.380 nan 0.000 0.442 279 I N -4.444 116.137 120.570 0.017 0.000 3.603 279 I HA 0.298 4.526 4.170 0.098 0.000 0.297 279 I C -0.534 175.492 176.117 -0.150 0.000 1.269 279 I CA -0.369 60.862 61.300 -0.114 0.000 1.361 279 I CB -0.137 37.714 38.000 -0.248 0.000 1.063 279 I HN -0.174 nan 8.210 nan 0.000 0.448 280 F N 4.400 124.468 119.950 0.197 0.000 2.404 280 F HA 0.529 5.116 4.527 0.099 0.000 0.345 280 F C -2.010 173.953 175.800 0.272 0.000 1.110 280 F CA -2.829 55.341 58.000 0.284 0.000 1.130 280 F CB 0.382 39.571 39.000 0.316 0.000 1.129 280 F HN -0.128 nan 8.300 nan 0.000 0.500 281 P HA 0.169 nan 4.420 nan 0.000 0.274 281 P C -0.720 176.795 177.300 0.358 0.000 1.237 281 P CA -0.301 62.985 63.100 0.310 0.000 0.793 281 P CB 1.277 33.110 31.700 0.221 0.000 0.977 282 V N -0.333 119.720 119.914 0.233 0.000 2.732 282 V HA 0.441 4.619 4.120 0.098 0.000 0.297 282 V C 0.187 176.378 176.094 0.161 0.000 1.060 282 V CA -0.534 61.892 62.300 0.209 0.000 1.038 282 V CB 0.210 32.109 31.823 0.127 0.000 1.003 282 V HN 0.275 nan 8.190 nan 0.000 0.481 283 I N 3.298 123.960 120.570 0.152 0.000 2.404 283 I HA 0.446 4.675 4.170 0.098 0.000 0.293 283 I C 0.141 176.255 176.117 -0.004 0.000 0.992 283 I CA -0.105 61.224 61.300 0.049 0.000 1.149 283 I CB 1.902 39.907 38.000 0.007 0.000 1.315 283 I HN 0.685 nan 8.210 nan 0.000 0.446 284 S N 7.092 122.756 115.700 -0.059 0.000 2.474 284 S HA 0.567 5.096 4.470 0.098 0.000 0.321 284 S C -0.370 174.109 174.600 -0.203 0.000 1.080 284 S CA -0.609 57.491 58.200 -0.167 0.000 1.106 284 S CB 0.870 63.952 63.200 -0.198 0.000 0.984 284 S HN 0.345 nan 8.310 nan 0.000 0.464 285 L N 4.005 125.049 121.223 -0.300 0.000 2.272 285 L HA 0.465 4.864 4.340 0.098 0.000 0.289 285 L C -1.108 175.482 176.870 -0.467 0.000 1.032 285 L CA -0.748 53.900 54.840 -0.319 0.000 0.810 285 L CB 0.360 42.228 42.059 -0.318 0.000 1.205 285 L HN 0.591 nan 8.230 nan 0.000 0.422 286 Y N 4.003 124.036 120.300 -0.446 0.000 2.327 286 Y HA 0.452 5.060 4.550 0.098 0.000 0.336 286 Y C 0.178 175.774 175.900 -0.506 0.000 1.035 286 Y CA -0.298 57.510 58.100 -0.488 0.000 1.165 286 Y CB 1.018 39.242 38.460 -0.395 0.000 1.181 286 Y HN 0.380 nan 8.280 nan 0.000 0.494 287 L N 4.355 125.185 121.223 -0.655 0.000 2.331 287 L HA 0.459 4.857 4.340 0.098 0.000 0.275 287 L C 0.188 176.829 176.870 -0.381 0.000 1.022 287 L CA -1.060 53.422 54.840 -0.597 0.000 0.812 287 L CB 1.589 43.098 42.059 -0.917 0.000 1.257 287 L HN 0.631 nan 8.230 nan 0.000 0.435 288 M N 1.541 121.072 119.600 -0.114 0.000 2.248 288 M HA 0.139 4.678 4.480 0.098 0.000 0.343 288 M C 0.468 176.867 176.300 0.164 0.000 1.243 288 M CA 0.526 55.849 55.300 0.037 0.000 1.025 288 M CB 0.606 33.251 32.600 0.075 0.000 1.759 288 M HN 0.734 nan 8.290 nan 0.000 0.452 289 G N 3.283 112.233 108.800 0.249 0.000 2.606 289 G HA2 0.291 4.310 3.960 0.098 0.000 0.262 289 G HA3 0.291 4.310 3.960 0.098 0.000 0.262 289 G C -0.106 174.967 174.900 0.288 0.000 1.394 289 G CA -0.356 44.991 45.100 0.411 0.000 1.044 289 G HN 0.870 nan 8.290 nan 0.000 0.553 290 E N -1.642 118.718 120.200 0.267 0.000 2.415 290 E HA 0.138 4.547 4.350 0.098 0.000 0.197 290 E C 0.818 177.489 176.600 0.119 0.000 1.007 290 E CA 0.046 56.544 56.400 0.165 0.000 0.890 290 E CB 0.803 30.575 29.700 0.121 0.000 0.891 290 E HN 0.307 nan 8.360 nan 0.000 0.496 291 V N -1.742 118.253 119.914 0.136 0.000 3.103 291 V HA 0.413 4.591 4.120 0.098 0.000 0.318 291 V C 0.212 176.367 176.094 0.101 0.000 1.114 291 V CA -1.077 61.283 62.300 0.100 0.000 1.020 291 V CB 1.568 33.444 31.823 0.088 0.000 1.085 291 V HN -0.187 nan 8.190 nan 0.000 0.446 292 T N 2.941 117.540 114.554 0.076 0.000 2.871 292 T HA 0.129 4.538 4.350 0.098 0.000 0.296 292 T C 0.785 175.531 174.700 0.076 0.000 0.998 292 T CA 1.587 63.728 62.100 0.067 0.000 1.162 292 T CB -0.926 67.972 68.868 0.050 0.000 0.947 292 T HN 1.062 nan 8.240 nan 0.000 0.536 293 N N 0.510 119.254 118.700 0.075 0.000 2.708 293 N HA -0.184 4.615 4.740 0.098 0.000 0.251 293 N C -0.065 175.505 175.510 0.101 0.000 1.123 293 N CA 0.390 53.485 53.050 0.075 0.000 0.739 293 N CB -0.331 38.191 38.487 0.059 0.000 1.113 293 N HN 0.613 nan 8.380 nan 0.000 0.561 294 Q N 1.395 121.273 119.800 0.130 0.000 2.316 294 Q HA 0.501 4.900 4.340 0.098 0.000 0.264 294 Q C -0.681 175.450 176.000 0.219 0.000 0.987 294 Q CA -0.257 55.653 55.803 0.180 0.000 0.852 294 Q CB 1.775 30.634 28.738 0.202 0.000 1.287 294 Q HN 0.274 nan 8.270 nan 0.000 0.448 295 S N 2.920 118.768 115.700 0.247 0.000 2.751 295 S HA 0.890 5.418 4.470 0.098 0.000 0.310 295 S C -0.530 174.273 174.600 0.339 0.000 1.128 295 S CA -0.654 57.689 58.200 0.239 0.000 0.931 295 S CB 1.258 64.552 63.200 0.155 0.000 1.177 295 S HN 0.567 nan 8.310 nan 0.000 0.530 296 F N -1.481 118.509 119.950 0.065 0.000 2.664 296 F HA 0.860 5.445 4.527 0.098 0.000 0.317 296 F C -0.730 174.888 175.800 -0.303 0.000 1.108 296 F CA -1.360 56.556 58.000 -0.139 0.000 0.957 296 F CB 1.364 40.072 39.000 -0.487 0.000 1.365 296 F HN 0.924 nan 8.300 nan 0.000 0.475 297 R N 2.119 122.375 120.500 -0.406 0.000 2.750 297 R HA 0.826 5.225 4.340 0.098 0.000 0.281 297 R C -1.411 174.605 176.300 -0.473 0.000 0.972 297 R CA -0.911 54.696 56.100 -0.822 0.000 0.912 297 R CB 2.429 31.824 30.300 -1.509 0.000 1.187 297 R HN 0.988 nan 8.270 nan 0.000 0.464 298 I N -0.594 119.650 120.570 -0.543 0.000 2.441 298 I HA 0.512 4.740 4.170 0.098 0.000 0.295 298 I C -0.983 175.014 176.117 -0.201 0.000 0.994 298 I CA -0.758 60.299 61.300 -0.405 0.000 1.144 298 I CB 2.431 39.930 38.000 -0.834 0.000 1.314 298 I HN 0.510 nan 8.210 nan 0.000 0.445 299 T N 6.827 121.410 114.554 0.047 0.000 2.797 299 T HA 0.563 4.972 4.350 0.098 0.000 0.279 299 T C -0.117 174.698 174.700 0.191 0.000 0.991 299 T CA -0.392 61.745 62.100 0.062 0.000 0.979 299 T CB 1.397 70.282 68.868 0.029 0.000 0.943 299 T HN 0.333 nan 8.240 nan 0.000 0.444 300 I N 3.922 124.581 120.570 0.149 0.000 2.359 300 I HA 0.394 4.623 4.170 0.098 0.000 0.294 300 I C 0.231 176.439 176.117 0.151 0.000 0.987 300 I CA -0.917 60.486 61.300 0.171 0.000 1.225 300 I CB 0.849 38.972 38.000 0.205 0.000 1.366 300 I HN 0.485 nan 8.210 nan 0.000 0.466 301 L N 7.598 128.845 121.223 0.040 0.000 2.421 301 L HA 0.331 4.730 4.340 0.098 0.000 0.263 301 L C -1.002 175.732 176.870 -0.227 0.000 1.122 301 L CA -1.443 53.367 54.840 -0.051 0.000 0.804 301 L CB 0.888 42.850 42.059 -0.162 0.000 1.150 301 L HN 0.346 nan 8.230 nan 0.000 0.457 302 P HA -0.175 nan 4.420 nan 0.000 0.219 302 P C 0.857 177.726 177.300 -0.719 0.000 1.146 302 P CA 1.138 63.662 63.100 -0.959 0.000 0.808 302 P CB 0.263 31.804 31.700 -0.264 0.000 0.779 303 Q N -0.430 118.929 119.800 -0.735 0.000 2.439 303 Q HA -0.116 4.283 4.340 0.098 0.000 0.211 303 Q C 2.286 178.072 176.000 -0.357 0.000 0.978 303 Q CA 1.275 56.603 55.803 -0.793 0.000 0.897 303 Q CB -0.518 27.630 28.738 -0.984 0.000 0.956 303 Q HN 0.466 nan 8.270 nan 0.000 0.483 304 Q N -1.436 118.190 119.800 -0.291 0.000 2.259 304 Q HA -0.042 4.357 4.340 0.098 0.000 0.201 304 Q C 0.942 176.943 176.000 0.002 0.000 0.938 304 Q CA 0.843 56.584 55.803 -0.103 0.000 0.872 304 Q CB 0.267 28.985 28.738 -0.035 0.000 0.971 304 Q HN 0.673 nan 8.270 nan 0.000 0.494 305 Y N -1.743 118.552 120.300 -0.009 0.000 2.457 305 Y HA 0.393 5.002 4.550 0.098 0.000 0.263 305 Y C 0.113 176.018 175.900 0.007 0.000 1.164 305 Y CA -0.291 57.790 58.100 -0.032 0.000 1.274 305 Y CB 0.107 38.534 38.460 -0.056 0.000 1.097 305 Y HN -0.177 nan 8.280 nan 0.000 0.523 306 L N 3.293 124.494 121.223 -0.036 0.000 2.321 306 L HA 0.426 4.824 4.340 0.098 0.000 0.272 306 L C -0.011 176.987 176.870 0.213 0.000 1.050 306 L CA -0.496 54.403 54.840 0.097 0.000 0.893 306 L CB 0.877 42.866 42.059 -0.116 0.000 1.272 306 L HN 0.138 nan 8.230 nan 0.000 0.435 307 R N 5.463 126.112 120.500 0.249 0.000 2.298 307 R HA 0.333 4.731 4.340 0.098 0.000 0.310 307 R C -2.327 174.179 176.300 0.343 0.000 1.068 307 R CA -1.401 54.846 56.100 0.245 0.000 0.957 307 R CB 1.027 31.413 30.300 0.144 0.000 1.003 307 R HN 0.190 nan 8.270 nan 0.000 0.454 308 P HA 0.021 nan 4.420 nan 0.000 0.276 308 P C -0.906 176.419 177.300 0.041 0.000 1.235 308 P CA -0.139 63.060 63.100 0.165 0.000 0.772 308 P CB 1.191 32.990 31.700 0.165 0.000 0.871 309 V N 0.529 120.419 119.914 -0.041 0.000 2.735 309 V HA 0.441 4.619 4.120 0.098 0.000 0.310 309 V C 0.061 176.115 176.094 -0.067 0.000 1.061 309 V CA -1.122 61.161 62.300 -0.028 0.000 0.913 309 V CB 2.000 33.825 31.823 0.002 0.000 1.005 309 V HN 0.327 nan 8.190 nan 0.000 0.428 310 E N 2.246 122.418 120.200 -0.046 0.000 2.480 310 E HA 0.037 4.446 4.350 0.098 0.000 0.258 310 E C -0.549 176.020 176.600 -0.052 0.000 0.984 310 E CA 0.176 56.546 56.400 -0.049 0.000 0.930 310 E CB 0.780 30.459 29.700 -0.035 0.000 0.936 310 E HN 0.859 nan 8.360 nan 0.000 0.466 311 D N 2.467 122.830 120.400 -0.062 0.000 2.371 311 D HA -0.025 4.674 4.640 0.098 0.000 0.256 311 D C 1.194 177.469 176.300 -0.042 0.000 1.193 311 D CA -0.267 53.698 54.000 -0.058 0.000 0.881 311 D CB 1.103 41.864 40.800 -0.066 0.000 1.143 311 D HN 0.212 nan 8.370 nan 0.000 0.473 312 V N 2.525 122.417 119.914 -0.035 0.000 2.548 312 V HA 0.104 4.283 4.120 0.098 0.000 0.249 312 V C 1.143 177.221 176.094 -0.027 0.000 1.055 312 V CA 0.872 63.156 62.300 -0.027 0.000 1.065 312 V CB -1.247 30.564 31.823 -0.021 0.000 0.681 312 V HN 0.571 nan 8.190 nan 0.000 0.462 313 A N 0.445 123.246 122.820 -0.031 0.000 2.406 313 A HA 0.343 4.722 4.320 0.098 0.000 0.243 313 A C 1.575 179.142 177.584 -0.028 0.000 1.082 313 A CA 0.653 52.672 52.037 -0.030 0.000 0.786 313 A CB 0.271 19.249 19.000 -0.036 0.000 1.029 313 A HN 0.427 nan 8.150 nan 0.000 0.495 314 T N 0.791 115.331 114.554 -0.024 0.000 3.025 314 T HA -0.034 4.374 4.350 0.098 0.000 0.270 314 T C 0.849 175.535 174.700 -0.022 0.000 1.126 314 T CA 1.396 63.483 62.100 -0.021 0.000 1.105 314 T CB -0.673 68.185 68.868 -0.017 0.000 0.884 314 T HN 0.597 nan 8.240 nan 0.000 0.522 315 S N 1.991 117.675 115.700 -0.027 0.000 2.549 315 S HA 0.175 4.704 4.470 0.098 0.000 0.283 315 S C 0.204 174.786 174.600 -0.030 0.000 1.320 315 S CA -0.288 57.895 58.200 -0.028 0.000 1.058 315 S CB 0.920 64.099 63.200 -0.034 0.000 0.882 315 S HN 0.537 nan 8.310 nan 0.000 0.498 316 Q N 2.029 121.814 119.800 -0.024 0.000 2.923 316 Q HA 0.223 4.622 4.340 0.098 0.000 0.363 316 Q C -0.895 175.092 176.000 -0.022 0.000 1.159 316 Q CA -0.382 55.406 55.803 -0.025 0.000 1.073 316 Q CB 0.343 29.071 28.738 -0.017 0.000 1.364 316 Q HN 0.552 nan 8.270 nan 0.000 0.466 317 D N 0.252 120.633 120.400 -0.031 0.000 2.478 317 D HA 0.197 4.895 4.640 0.098 0.000 0.263 317 D C -0.364 175.905 176.300 -0.051 0.000 1.153 317 D CA -0.460 53.528 54.000 -0.020 0.000 1.038 317 D CB 0.875 41.665 40.800 -0.016 0.000 1.120 317 D HN 0.044 nan 8.370 nan 0.000 0.564 318 D N 0.165 120.549 120.400 -0.027 0.000 2.295 318 D HA 0.247 4.946 4.640 0.098 0.000 0.248 318 D C -0.417 175.722 176.300 -0.269 0.000 1.154 318 D CA 0.017 53.931 54.000 -0.143 0.000 0.857 318 D CB 0.453 41.273 40.800 0.033 0.000 1.117 318 D HN 0.150 nan 8.370 nan 0.000 0.468 319 c N 2.822 121.128 118.600 -0.490 0.000 2.561 319 c HA 0.619 5.248 4.570 0.098 0.000 0.319 319 c C -0.673 173.083 174.090 -0.556 0.000 1.198 319 c CA -0.831 55.268 56.329 -0.383 0.000 1.665 319 c CB 0.293 42.687 42.510 -0.194 0.000 2.258 319 c HN 0.538 nan 8.230 nan 0.000 0.493 320 Y N 0.177 120.534 120.300 0.094 0.000 2.504 320 Y HA 0.469 5.078 4.550 0.098 0.000 0.344 320 Y C 0.084 176.119 175.900 0.226 0.000 1.023 320 Y CA -0.824 57.377 58.100 0.169 0.000 1.020 320 Y CB 1.334 39.931 38.460 0.228 0.000 1.282 320 Y HN 0.458 nan 8.280 nan 0.000 0.454 321 K N 2.159 122.762 120.400 0.339 0.000 2.156 321 K HA 0.289 4.668 4.320 0.098 0.000 0.271 321 K C -1.055 175.676 176.600 0.219 0.000 0.995 321 K CA -0.833 55.600 56.287 0.244 0.000 0.890 321 K CB 1.203 33.783 32.500 0.135 0.000 1.073 321 K HN 0.506 nan 8.250 nan 0.000 0.454 322 F N 2.305 122.112 119.950 -0.239 0.000 2.557 322 F HA 0.055 4.640 4.527 0.098 0.000 0.384 322 F C 0.523 176.285 175.800 -0.063 0.000 1.057 322 F CA -0.430 57.380 58.000 -0.318 0.000 1.169 322 F CB 0.314 38.796 39.000 -0.862 0.000 1.070 322 F HN 0.608 nan 8.300 nan 0.000 0.554 323 A N 7.906 130.580 122.820 -0.242 0.000 2.708 323 A HA 0.414 4.793 4.320 0.098 0.000 0.293 323 A C 0.023 177.418 177.584 -0.314 0.000 1.303 323 A CA -0.282 51.648 52.037 -0.178 0.000 0.949 323 A CB -0.956 18.035 19.000 -0.016 0.000 1.121 323 A HN 0.601 nan 8.150 nan 0.000 0.542 324 I N 0.741 120.880 120.570 -0.718 0.000 2.389 324 I HA 0.330 4.559 4.170 0.098 0.000 0.288 324 I C -0.362 175.688 176.117 -0.111 0.000 0.999 324 I CA -0.193 60.830 61.300 -0.462 0.000 1.129 324 I CB 2.070 39.677 38.000 -0.655 0.000 1.288 324 I HN 0.089 nan 8.210 nan 0.000 0.444 325 S N 4.552 120.233 115.700 -0.031 0.000 2.607 325 S HA 0.392 4.920 4.470 0.098 0.000 0.303 325 S C -0.602 173.768 174.600 -0.384 0.000 1.086 325 S CA -0.679 57.431 58.200 -0.150 0.000 0.995 325 S CB 2.058 65.181 63.200 -0.128 0.000 1.084 325 S HN 0.612 nan 8.310 nan 0.000 0.507 326 Q N 1.047 120.347 119.800 -0.834 0.000 2.327 326 Q HA 0.481 4.880 4.340 0.098 0.000 0.254 326 Q C -0.619 175.196 176.000 -0.309 0.000 0.952 326 Q CA -0.038 55.302 55.803 -0.772 0.000 0.884 326 Q CB 0.779 29.002 28.738 -0.859 0.000 1.224 326 Q HN 0.604 nan 8.270 nan 0.000 0.422 327 S N 0.922 116.513 115.700 -0.181 0.000 2.570 327 S HA 0.440 4.969 4.470 0.098 0.000 0.286 327 S C -0.241 174.300 174.600 -0.098 0.000 1.099 327 S CA -0.200 57.928 58.200 -0.119 0.000 0.913 327 S CB 1.598 64.742 63.200 -0.094 0.000 1.085 327 S HN 0.720 nan 8.310 nan 0.000 0.480 328 S N 0.730 116.369 115.700 -0.101 0.000 2.629 328 S HA 0.154 4.682 4.470 0.098 0.000 0.236 328 S C 0.653 175.154 174.600 -0.164 0.000 1.010 328 S CA 0.374 58.509 58.200 -0.109 0.000 0.981 328 S CB -0.100 63.056 63.200 -0.074 0.000 0.919 328 S HN 0.872 nan 8.310 nan 0.000 0.514 329 T N -1.830 112.626 114.554 -0.162 0.000 3.288 329 T HA 0.631 5.040 4.350 0.098 0.000 0.293 329 T C 0.827 175.400 174.700 -0.210 0.000 1.008 329 T CA 0.050 62.039 62.100 -0.185 0.000 0.929 329 T CB 0.113 68.896 68.868 -0.143 0.000 1.152 329 T HN 1.294 nan 8.240 nan 0.000 0.517 330 G N 1.054 109.731 108.800 -0.205 0.000 2.592 330 G HA2 0.003 4.022 3.960 0.098 0.000 0.684 330 G HA3 0.003 4.022 3.960 0.098 0.000 0.684 330 G C -0.516 174.329 174.900 -0.091 0.000 1.291 330 G CA -0.685 44.322 45.100 -0.155 0.000 0.891 330 G HN 0.445 nan 8.290 nan 0.000 0.544 331 T N 0.186 114.714 114.554 -0.043 0.000 2.851 331 T HA 0.476 4.884 4.350 0.098 0.000 0.298 331 T C 0.406 175.079 174.700 -0.046 0.000 0.977 331 T CA 0.100 62.190 62.100 -0.018 0.000 1.126 331 T CB 1.297 70.177 68.868 0.019 0.000 0.916 331 T HN 1.084 nan 8.240 nan 0.000 0.529 332 V N 5.361 125.254 119.914 -0.036 0.000 2.350 332 V HA 0.308 4.486 4.120 0.098 0.000 0.285 332 V C 0.075 176.177 176.094 0.013 0.000 1.014 332 V CA -0.692 61.592 62.300 -0.027 0.000 0.831 332 V CB 1.270 33.070 31.823 -0.039 0.000 1.000 332 V HN 0.904 nan 8.190 nan 0.000 0.433 333 M N 4.739 124.364 119.600 0.042 0.000 2.497 333 M HA 0.372 4.910 4.480 0.098 0.000 0.336 333 M C 0.968 177.330 176.300 0.104 0.000 1.378 333 M CA 0.221 55.565 55.300 0.073 0.000 1.375 333 M CB 0.443 33.100 32.600 0.094 0.000 1.337 333 M HN 0.795 nan 8.290 nan 0.000 0.461 334 G N 0.978 109.830 108.800 0.086 0.000 2.509 334 G HA2 0.512 4.530 3.960 0.098 0.000 0.269 334 G HA3 0.512 4.530 3.960 0.098 0.000 0.269 334 G C 0.875 175.848 174.900 0.122 0.000 1.416 334 G CA -0.034 45.123 45.100 0.096 0.000 1.052 334 G HN 0.707 nan 8.290 nan 0.000 0.542 335 A N -1.087 121.809 122.820 0.126 0.000 1.940 335 A HA -0.056 4.322 4.320 0.098 0.000 0.219 335 A C 2.557 180.226 177.584 0.141 0.000 1.176 335 A CA 3.013 55.141 52.037 0.151 0.000 0.631 335 A CB -0.965 18.168 19.000 0.222 0.000 0.814 335 A HN 1.334 nan 8.150 nan 0.000 0.446 336 V N -2.352 117.634 119.914 0.120 0.000 2.626 336 V HA -0.141 4.038 4.120 0.098 0.000 0.252 336 V C 2.037 178.203 176.094 0.120 0.000 1.067 336 V CA 1.490 63.853 62.300 0.104 0.000 1.081 336 V CB -0.815 31.060 31.823 0.088 0.000 0.686 336 V HN 0.408 nan 8.190 nan 0.000 0.468 337 I N 0.007 120.670 120.570 0.154 0.000 2.235 337 I HA -0.095 4.134 4.170 0.098 0.000 0.241 337 I C 2.709 179.036 176.117 0.350 0.000 1.085 337 I CA 1.941 63.383 61.300 0.236 0.000 1.378 337 I CB -0.937 37.183 38.000 0.199 0.000 1.076 337 I HN 0.321 nan 8.210 nan 0.000 0.415 338 M N 0.165 119.933 119.600 0.281 0.000 2.213 338 M HA -0.139 4.400 4.480 0.098 0.000 0.263 338 M C 0.562 176.983 176.300 0.201 0.000 1.062 338 M CA 1.023 56.504 55.300 0.302 0.000 1.105 338 M CB -0.414 32.292 32.600 0.178 0.000 1.385 338 M HN 0.147 nan 8.290 nan 0.000 0.417 339 E N 0.181 120.436 120.200 0.093 0.000 2.414 339 E HA 0.127 4.536 4.350 0.098 0.000 0.263 339 E C 0.964 177.487 176.600 -0.128 0.000 1.000 339 E CA 0.450 56.853 56.400 0.006 0.000 0.914 339 E CB 0.275 29.996 29.700 0.036 0.000 0.948 339 E HN 0.498 nan 8.360 nan 0.000 0.444 340 G N 2.543 111.258 108.800 -0.141 0.000 2.168 340 G HA2 -0.304 3.715 3.960 0.098 0.000 0.263 340 G HA3 -0.304 3.715 3.960 0.098 0.000 0.263 340 G C -0.170 174.391 174.900 -0.565 0.000 0.977 340 G CA 0.104 45.031 45.100 -0.288 0.000 0.659 340 G HN 0.428 nan 8.290 nan 0.000 0.533 341 F N -1.424 118.605 119.950 0.132 0.000 2.561 341 F HA 0.655 5.241 4.527 0.098 0.000 0.321 341 F C 0.034 175.924 175.800 0.151 0.000 1.065 341 F CA -1.678 56.414 58.000 0.154 0.000 0.934 341 F CB 1.312 40.443 39.000 0.218 0.000 1.215 341 F HN -0.010 nan 8.300 nan 0.000 0.471 342 Y N 2.344 122.744 120.300 0.166 0.000 2.350 342 Y HA 0.597 5.205 4.550 0.097 0.000 0.340 342 Y C -0.896 174.894 175.900 -0.184 0.000 1.006 342 Y CA -1.375 56.717 58.100 -0.013 0.000 1.166 342 Y CB 0.797 39.228 38.460 -0.047 0.000 1.168 342 Y HN 0.267 nan 8.280 nan 0.000 0.502 343 V N 7.475 127.119 119.914 -0.450 0.000 2.378 343 V HA 0.344 4.523 4.120 0.098 0.000 0.288 343 V C -0.655 174.895 176.094 -0.906 0.000 1.016 343 V CA -1.014 60.813 62.300 -0.789 0.000 0.840 343 V CB 1.300 32.736 31.823 -0.646 0.000 0.994 343 V HN 0.537 nan 8.190 nan 0.000 0.431 344 V N 5.652 124.950 119.914 -1.027 0.000 2.350 344 V HA 0.409 4.588 4.120 0.098 0.000 0.276 344 V C -0.348 175.246 176.094 -0.833 0.000 1.028 344 V CA -0.282 61.542 62.300 -0.794 0.000 0.860 344 V CB 0.996 32.456 31.823 -0.605 0.000 0.990 344 V HN 0.709 nan 8.190 nan 0.000 0.453 345 F N 2.996 122.436 119.950 -0.850 0.000 2.451 345 F HA 0.279 4.866 4.527 0.100 0.000 0.356 345 F C 0.774 176.218 175.800 -0.594 0.000 1.178 345 F CA -0.401 57.042 58.000 -0.929 0.000 1.210 345 F CB 0.486 38.401 39.000 -1.807 0.000 1.504 345 F HN 0.432 nan 8.300 nan 0.000 0.598 346 D N 3.075 123.361 120.400 -0.190 0.000 2.563 346 D HA 0.122 4.821 4.640 0.098 0.000 0.222 346 D C 1.383 177.711 176.300 0.047 0.000 1.145 346 D CA 0.007 53.972 54.000 -0.059 0.000 1.001 346 D CB 0.253 41.028 40.800 -0.041 0.000 1.049 346 D HN 0.429 nan 8.370 nan 0.000 0.515 347 R N 1.483 122.049 120.500 0.111 0.000 2.096 347 R HA -0.097 4.302 4.340 0.098 0.000 0.235 347 R C 2.086 178.504 176.300 0.197 0.000 1.127 347 R CA 1.418 57.676 56.100 0.262 0.000 0.968 347 R CB -0.030 30.468 30.300 0.330 0.000 0.861 347 R HN 0.351 nan 8.270 nan 0.000 0.440 348 A N 1.105 124.008 122.820 0.138 0.000 1.933 348 A HA -0.141 4.237 4.320 0.098 0.000 0.218 348 A C 1.702 179.320 177.584 0.056 0.000 1.175 348 A CA 1.264 53.361 52.037 0.100 0.000 0.628 348 A CB -0.148 18.900 19.000 0.080 0.000 0.814 348 A HN 0.223 nan 8.150 nan 0.000 0.444 349 R N -1.222 119.292 120.500 0.024 0.000 2.546 349 R HA 0.200 4.599 4.340 0.098 0.000 0.320 349 R C -0.521 175.783 176.300 0.006 0.000 1.021 349 R CA -0.101 55.989 56.100 -0.017 0.000 1.088 349 R CB 0.189 30.430 30.300 -0.099 0.000 1.278 349 R HN 0.414 nan 8.270 nan 0.000 0.557 350 K N 1.603 122.043 120.400 0.066 0.000 3.148 350 K HA -0.246 4.132 4.320 0.098 0.000 0.267 350 K C -0.663 175.996 176.600 0.099 0.000 0.996 350 K CA 1.002 57.349 56.287 0.100 0.000 0.737 350 K CB -1.283 31.254 32.500 0.062 0.000 1.308 350 K HN 0.470 nan 8.250 nan 0.000 0.470 351 R N -0.741 119.814 120.500 0.091 0.000 2.739 351 R HA 0.695 5.093 4.340 0.098 0.000 0.271 351 R C -0.979 175.375 176.300 0.089 0.000 1.010 351 R CA -1.149 55.019 56.100 0.113 0.000 0.897 351 R CB 1.374 31.713 30.300 0.065 0.000 1.236 351 R HN 0.056 nan 8.270 nan 0.000 0.466 352 I N 1.116 121.735 120.570 0.081 0.000 2.436 352 I HA 0.445 4.674 4.170 0.098 0.000 0.289 352 I C 0.074 176.057 176.117 -0.224 0.000 1.010 352 I CA -0.885 60.277 61.300 -0.230 0.000 1.098 352 I CB 2.273 40.053 38.000 -0.367 0.000 1.266 352 I HN 0.876 nan 8.210 nan 0.000 0.434 353 G N 5.262 113.697 108.800 -0.608 0.000 2.389 353 G HA2 0.708 4.727 3.960 0.098 0.000 0.328 353 G HA3 0.708 4.727 3.960 0.098 0.000 0.328 353 G C -1.309 173.014 174.900 -0.963 0.000 1.133 353 G CA -0.234 44.243 45.100 -1.039 0.000 0.891 353 G HN 0.337 nan 8.290 nan 0.000 0.485 354 F N 0.484 120.084 119.950 -0.584 0.000 2.529 354 F HA 0.717 5.303 4.527 0.098 0.000 0.320 354 F C 0.422 176.042 175.800 -0.301 0.000 1.118 354 F CA -0.502 57.266 58.000 -0.386 0.000 0.915 354 F CB 2.718 41.535 39.000 -0.305 0.000 1.161 354 F HN 0.709 nan 8.300 nan 0.000 0.445 355 A N 1.669 124.501 122.820 0.019 0.000 2.556 355 A HA 0.755 5.133 4.320 0.098 0.000 0.294 355 A C -1.360 176.442 177.584 0.362 0.000 1.091 355 A CA -0.853 51.255 52.037 0.117 0.000 0.704 355 A CB 1.171 20.090 19.000 -0.136 0.000 1.300 355 A HN 0.452 nan 8.150 nan 0.000 0.406 356 V N 1.832 121.949 119.914 0.339 0.000 2.540 356 V HA 0.204 4.383 4.120 0.098 0.000 0.297 356 V C 1.245 177.465 176.094 0.210 0.000 1.024 356 V CA 0.541 63.002 62.300 0.269 0.000 1.105 356 V CB 0.930 32.804 31.823 0.085 0.000 0.938 356 V HN 0.943 nan 8.190 nan 0.000 0.482 357 S N 4.236 120.044 115.700 0.179 0.000 2.576 357 S HA 0.381 4.910 4.470 0.098 0.000 0.276 357 S C 1.399 176.079 174.600 0.134 0.000 1.339 357 S CA -0.051 58.244 58.200 0.158 0.000 1.039 357 S CB 1.343 64.615 63.200 0.120 0.000 0.902 357 S HN 0.975 nan 8.310 nan 0.000 0.516 358 A N 2.669 125.537 122.820 0.080 0.000 1.933 358 A HA -0.069 4.309 4.320 0.098 0.000 0.218 358 A C 1.756 179.447 177.584 0.178 0.000 1.175 358 A CA 1.447 53.537 52.037 0.089 0.000 0.628 358 A CB -1.267 17.731 19.000 -0.003 0.000 0.814 358 A HN 1.305 nan 8.150 nan 0.000 0.444 359 c N 1.038 119.704 118.600 0.109 0.000 2.694 359 c HA 0.548 5.176 4.570 0.098 0.000 0.517 359 c C 0.534 174.652 174.090 0.047 0.000 1.184 359 c CA -0.984 55.380 56.329 0.058 0.000 1.476 359 c CB -2.403 40.115 42.510 0.014 0.000 1.743 359 c HN 0.576 nan 8.230 nan 0.000 0.612 360 H N -0.694 118.384 119.070 0.013 0.000 2.505 360 H HA 0.600 5.215 4.556 0.098 0.000 0.355 360 H C -0.662 174.660 175.328 -0.010 0.000 1.179 360 H CA -0.912 55.125 56.048 -0.019 0.000 1.343 360 H CB 0.958 30.723 29.762 0.005 0.000 1.501 360 H HN 0.254 nan 8.280 nan 0.000 0.569 361 V N 4.681 124.530 119.914 -0.109 0.000 2.488 361 V HA 0.202 4.381 4.120 0.098 0.000 0.277 361 V C 0.359 176.370 176.094 -0.139 0.000 1.046 361 V CA -0.034 62.125 62.300 -0.235 0.000 0.986 361 V CB -0.064 31.619 31.823 -0.234 0.000 0.989 361 V HN 1.033 nan 8.190 nan 0.000 0.475 362 H N 2.248 121.145 119.070 -0.288 0.000 3.112 362 H HA 0.431 5.046 4.556 0.098 0.000 0.347 362 H C -1.161 174.004 175.328 -0.272 0.000 1.188 362 H CA -0.849 55.064 56.048 -0.225 0.000 1.240 362 H CB 1.897 31.575 29.762 -0.140 0.000 1.920 362 H HN 0.632 nan 8.280 nan 0.000 0.535 363 D N 1.449 121.747 120.400 -0.171 0.000 2.350 363 D HA 0.046 4.745 4.640 0.098 0.000 0.272 363 D C 1.219 177.454 176.300 -0.108 0.000 1.204 363 D CA 0.212 54.084 54.000 -0.213 0.000 1.124 363 D CB 0.326 40.958 40.800 -0.280 0.000 1.189 363 D HN 0.747 nan 8.370 nan 0.000 0.556 364 E N -1.348 118.664 120.200 -0.312 0.000 2.389 364 E HA 0.146 4.555 4.350 0.098 0.000 0.199 364 E C 1.498 177.890 176.600 -0.347 0.000 0.978 364 E CA 0.060 56.212 56.400 -0.415 0.000 0.912 364 E CB -0.302 28.970 29.700 -0.713 0.000 0.907 364 E HN 0.425 nan 8.360 nan 0.000 0.494 365 F N 0.819 120.789 119.950 0.034 0.000 2.653 365 F HA 0.394 4.980 4.527 0.098 0.000 0.288 365 F C 1.178 176.995 175.800 0.030 0.000 1.121 365 F CA -0.555 57.464 58.000 0.032 0.000 1.384 365 F CB 0.650 39.672 39.000 0.036 0.000 1.115 365 F HN -0.271 nan 8.300 nan 0.000 0.599 366 R N -0.620 119.979 120.500 0.164 0.000 2.837 366 R HA 0.601 5.000 4.340 0.098 0.000 0.271 366 R C -1.013 175.333 176.300 0.077 0.000 0.993 366 R CA -0.631 55.536 56.100 0.112 0.000 0.931 366 R CB 2.237 32.601 30.300 0.106 0.000 1.206 366 R HN -0.221 nan 8.270 nan 0.000 0.474 367 T N -0.181 114.421 114.554 0.080 0.000 2.916 367 T HA 0.581 4.990 4.350 0.098 0.000 0.305 367 T C -1.134 173.617 174.700 0.084 0.000 1.119 367 T CA -0.467 61.697 62.100 0.107 0.000 1.008 367 T CB 1.511 70.446 68.868 0.112 0.000 1.129 367 T HN 0.674 nan 8.240 nan 0.000 0.480 368 A N 2.188 125.055 122.820 0.077 0.000 2.498 368 A HA 0.697 5.076 4.320 0.098 0.000 0.239 368 A C 0.437 178.094 177.584 0.121 0.000 1.068 368 A CA 0.204 52.271 52.037 0.050 0.000 0.766 368 A CB -0.374 18.538 19.000 -0.146 0.000 1.003 368 A HN 1.360 nan 8.150 nan 0.000 0.497 369 A N 1.596 124.542 122.820 0.209 0.000 2.498 369 A HA 0.676 5.055 4.320 0.098 0.000 0.298 369 A C -1.013 176.710 177.584 0.232 0.000 1.075 369 A CA -0.473 51.676 52.037 0.185 0.000 0.714 369 A CB 1.597 20.650 19.000 0.089 0.000 1.299 369 A HN 1.265 nan 8.150 nan 0.000 0.407 370 V N 1.749 121.759 119.914 0.159 0.000 2.407 370 V HA 0.517 4.696 4.120 0.098 0.000 0.291 370 V C -0.429 175.600 176.094 -0.109 0.000 1.018 370 V CA -0.297 62.016 62.300 0.021 0.000 0.842 370 V CB 1.017 32.895 31.823 0.093 0.000 0.996 370 V HN 0.945 nan 8.190 nan 0.000 0.426 371 E N 2.531 122.584 120.200 -0.244 0.000 2.293 371 E HA 0.842 5.251 4.350 0.098 0.000 0.270 371 E C -0.027 176.239 176.600 -0.556 0.000 0.879 371 E CA -0.640 55.592 56.400 -0.281 0.000 0.756 371 E CB 2.857 32.551 29.700 -0.010 0.000 1.208 371 E HN 0.879 nan 8.360 nan 0.000 0.428 372 G N 1.678 109.974 108.800 -0.840 0.000 2.488 372 G HA2 0.440 4.459 3.960 0.098 0.000 0.301 372 G HA3 0.440 4.459 3.960 0.098 0.000 0.301 372 G C -2.914 171.678 174.900 -0.514 0.000 1.339 372 G CA -0.799 43.685 45.100 -1.027 0.000 0.803 372 G HN 0.372 nan 8.290 nan 0.000 0.482 373 P HA 0.696 nan 4.420 nan 0.000 0.279 373 P C -1.371 175.657 177.300 -0.453 0.000 1.252 373 P CA -0.347 62.647 63.100 -0.177 0.000 0.811 373 P CB 1.283 33.073 31.700 0.151 0.000 1.035 374 F N -0.790 119.183 119.950 0.039 0.000 2.598 374 F HA 0.430 5.016 4.527 0.098 0.000 0.327 374 F C 0.173 176.015 175.800 0.069 0.000 1.057 374 F CA -0.992 57.048 58.000 0.067 0.000 0.957 374 F CB 1.824 40.904 39.000 0.133 0.000 1.278 374 F HN -0.056 nan 8.300 nan 0.000 0.484 375 V N 0.960 121.021 119.914 0.244 0.000 2.435 375 V HA 0.595 4.774 4.120 0.098 0.000 0.290 375 V C -0.637 175.517 176.094 0.100 0.000 1.030 375 V CA -0.345 62.038 62.300 0.140 0.000 0.881 375 V CB 1.671 33.550 31.823 0.093 0.000 0.983 375 V HN 0.798 nan 8.190 nan 0.000 0.445 376 T N 5.847 120.446 114.554 0.075 0.000 3.071 376 T HA 0.518 4.927 4.350 0.098 0.000 0.311 376 T C -0.582 174.138 174.700 0.033 0.000 1.042 376 T CA -0.467 61.650 62.100 0.029 0.000 1.028 376 T CB 1.156 70.032 68.868 0.014 0.000 1.068 376 T HN 0.324 nan 8.240 nan 0.000 0.451 377 L N 2.580 123.814 121.223 0.018 0.000 2.399 377 L HA 0.394 4.792 4.340 0.098 0.000 0.266 377 L C 0.286 177.167 176.870 0.019 0.000 1.114 377 L CA -0.451 54.401 54.840 0.020 0.000 0.804 377 L CB 0.352 42.418 42.059 0.012 0.000 1.146 377 L HN 0.749 nan 8.230 nan 0.000 0.451 378 D N 1.639 122.053 120.400 0.022 0.000 2.870 378 D HA -0.217 4.481 4.640 0.098 0.000 0.228 378 D C 1.140 177.457 176.300 0.028 0.000 1.147 378 D CA 0.774 54.786 54.000 0.021 0.000 0.757 378 D CB -0.600 40.207 40.800 0.012 0.000 1.091 378 D HN 0.617 nan 8.370 nan 0.000 0.429 379 M N -0.517 119.106 119.600 0.037 0.000 2.213 379 M HA -0.194 4.345 4.480 0.098 0.000 0.263 379 M C 2.110 178.440 176.300 0.051 0.000 1.062 379 M CA 1.554 56.881 55.300 0.045 0.000 1.105 379 M CB -0.101 32.532 32.600 0.055 0.000 1.385 379 M HN -0.039 nan 8.290 nan 0.000 0.417 380 E N 0.881 121.108 120.200 0.046 0.000 2.153 380 E HA -0.181 4.228 4.350 0.098 0.000 0.194 380 E C 1.218 177.843 176.600 0.042 0.000 0.988 380 E CA 1.217 57.644 56.400 0.046 0.000 0.811 380 E CB -0.047 29.674 29.700 0.035 0.000 0.746 380 E HN 0.358 nan 8.360 nan 0.000 0.466 381 D N -0.964 119.456 120.400 0.033 0.000 2.350 381 D HA -0.110 4.589 4.640 0.098 0.000 0.216 381 D C 1.347 177.673 176.300 0.043 0.000 0.968 381 D CA 0.528 54.544 54.000 0.027 0.000 0.894 381 D CB -0.311 40.497 40.800 0.014 0.000 0.909 381 D HN 0.300 nan 8.370 nan 0.000 0.520 382 c N 0.731 119.366 118.600 0.058 0.000 2.456 382 c HA 0.145 4.773 4.570 0.098 0.000 0.279 382 c C 1.675 175.835 174.090 0.118 0.000 1.427 382 c CA -0.138 56.240 56.329 0.082 0.000 1.778 382 c CB -1.132 41.436 42.510 0.096 0.000 1.842 382 c HN 0.242 nan 8.230 nan 0.000 0.531 383 G N -0.822 108.043 108.800 0.110 0.000 2.406 383 G HA2 0.339 4.358 3.960 0.098 0.000 0.251 383 G HA3 0.339 4.358 3.960 0.098 0.000 0.251 383 G C -0.832 174.169 174.900 0.168 0.000 1.271 383 G CA 0.043 45.228 45.100 0.142 0.000 0.859 383 G HN 0.448 nan 8.290 nan 0.000 0.540 384 Y N 2.959 123.321 120.300 0.104 0.000 2.304 384 Y HA 0.360 4.969 4.550 0.098 0.000 0.328 384 Y C 0.325 176.283 175.900 0.097 0.000 1.123 384 Y CA -0.707 57.463 58.100 0.116 0.000 1.218 384 Y CB 0.827 39.401 38.460 0.189 0.000 1.207 384 Y HN 0.497 nan 8.280 nan 0.000 0.495 385 N N 0.000 118.305 118.700 -0.658 0.000 1.763 385 N HA 0.000 4.799 4.740 0.098 0.000 0.220 385 N CA 0.000 52.764 53.050 -0.477 0.000 0.885 385 N CB 0.000 38.327 38.487 -0.267 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667