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 2ph6_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGAWAGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXXX GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVX XXXXSQDDcY 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 0.000 176.657 176.600 0.095 0.000 1.382 1 E CA 0.000 56.445 56.400 0.075 0.000 0.976 1 E CB 0.000 29.751 29.700 0.085 0.000 0.812 2 M N 1.120 120.769 119.600 0.081 0.000 2.465 2 M HA 0.154 4.632 4.480 -0.003 0.000 0.249 2 M C 0.686 177.021 176.300 0.059 0.000 1.130 2 M CA 0.415 55.768 55.300 0.089 0.000 1.067 2 M CB 0.795 33.454 32.600 0.098 0.000 1.394 2 M HN -0.194 nan 8.290 nan 0.000 0.483 3 V N 2.105 122.041 119.914 0.036 0.000 2.715 3 V HA -0.038 4.080 4.120 -0.003 0.000 0.299 3 V C 0.615 176.702 176.094 -0.012 0.000 1.054 3 V CA 0.452 62.759 62.300 0.011 0.000 1.077 3 V CB 0.740 32.561 31.823 -0.003 0.000 0.972 3 V HN 0.539 nan 8.190 nan 0.000 0.484 4 D N 2.902 123.291 120.400 -0.017 0.000 2.870 4 D HA -0.187 4.451 4.640 -0.003 0.000 0.228 4 D C 1.008 177.269 176.300 -0.064 0.000 1.147 4 D CA 1.098 55.076 54.000 -0.038 0.000 0.757 4 D CB -0.790 39.982 40.800 -0.048 0.000 1.091 4 D HN 0.870 nan 8.370 nan 0.000 0.429 5 N N -0.135 118.543 118.700 -0.037 0.000 2.398 5 N HA 0.004 4.742 4.740 -0.003 0.000 0.188 5 N C 0.512 176.005 175.510 -0.029 0.000 1.122 5 N CA 0.259 53.286 53.050 -0.038 0.000 0.866 5 N CB -0.031 38.489 38.487 0.055 0.000 0.970 5 N HN 0.406 nan 8.380 nan 0.000 0.462 6 L N 0.437 121.636 121.223 -0.040 0.000 2.325 6 L HA 0.527 4.866 4.340 -0.003 0.000 0.278 6 L C 0.327 177.108 176.870 -0.148 0.000 1.023 6 L CA -0.869 53.928 54.840 -0.072 0.000 0.811 6 L CB 1.408 43.469 42.059 0.003 0.000 1.249 6 L HN -0.080 nan 8.230 nan 0.000 0.431 7 R N 0.599 120.853 120.500 -0.410 0.000 2.888 7 R HA 0.801 5.139 4.340 -0.003 0.000 0.266 7 R C 0.030 175.900 176.300 -0.717 0.000 1.020 7 R CA -0.254 55.533 56.100 -0.521 0.000 0.963 7 R CB 1.960 31.942 30.300 -0.531 0.000 1.197 7 R HN 0.855 nan 8.270 nan 0.000 0.481 8 G N -0.046 108.509 108.800 -0.407 0.000 3.249 8 G HA2 0.017 3.975 3.960 -0.003 0.000 0.124 8 G HA3 0.017 3.975 3.960 -0.003 0.000 0.124 8 G C -0.290 174.495 174.900 -0.190 0.000 1.128 8 G CA 0.213 45.098 45.100 -0.357 0.000 1.461 8 G HN 0.358 nan 8.290 nan 0.000 0.683 9 K N -0.150 120.111 120.400 -0.230 0.000 7.118 9 K HA -0.317 4.001 4.320 -0.003 0.000 0.461 9 K C 2.249 178.809 176.600 -0.067 0.000 0.407 9 K CA 2.720 58.948 56.287 -0.099 0.000 1.885 9 K CB -2.042 30.432 32.500 -0.043 0.000 0.873 9 K HN 1.192 nan 8.250 nan 0.000 0.809 10 S N 0.240 115.911 115.700 -0.047 0.000 2.493 10 S HA 0.031 4.499 4.470 -0.003 0.000 0.243 10 S C 1.342 175.918 174.600 -0.039 0.000 0.991 10 S CA 2.006 60.189 58.200 -0.028 0.000 0.957 10 S CB -0.127 63.070 63.200 -0.006 0.000 0.756 10 S HN 1.092 nan 8.310 nan 0.000 0.521 11 G N 0.524 109.276 108.800 -0.080 0.000 2.137 11 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.237 11 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.237 11 G C 0.244 175.121 174.900 -0.039 0.000 1.002 11 G CA 0.344 45.399 45.100 -0.074 0.000 0.702 11 G HN 0.618 nan 8.290 nan 0.000 0.515 12 Q N -0.597 119.195 119.800 -0.012 0.000 2.155 12 Q HA 0.496 4.834 4.340 -0.003 0.000 0.220 12 Q C 0.820 176.978 176.000 0.263 0.000 0.819 12 Q CA 0.298 56.158 55.803 0.094 0.000 1.032 12 Q CB 1.355 30.130 28.738 0.062 0.000 1.151 12 Q HN 1.572 nan 8.270 nan 0.000 0.487 13 G N 0.458 109.304 108.800 0.076 0.000 2.653 13 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.656 13 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.656 13 G C -1.537 173.326 174.900 -0.062 0.000 1.419 13 G CA -1.089 44.034 45.100 0.038 0.000 0.862 13 G HN 0.100 nan 8.290 nan 0.000 0.639 14 Y N 1.234 121.519 120.300 -0.025 0.000 2.350 14 Y HA 0.591 5.139 4.550 -0.003 0.000 0.340 14 Y C 0.798 176.653 175.900 -0.075 0.000 1.006 14 Y CA -0.052 57.998 58.100 -0.083 0.000 1.166 14 Y CB 1.025 39.433 38.460 -0.088 0.000 1.168 14 Y HN 0.702 nan 8.280 nan 0.000 0.502 15 Y N 0.663 121.008 120.300 0.076 0.000 2.536 15 Y HA 0.811 5.359 4.550 -0.003 0.000 0.347 15 Y C -1.526 174.407 175.900 0.054 0.000 1.000 15 Y CA -1.757 56.361 58.100 0.030 0.000 1.051 15 Y CB 0.910 39.423 38.460 0.088 0.000 1.259 15 Y HN 0.363 nan 8.280 nan 0.000 0.468 16 V N 2.214 122.248 119.914 0.199 0.000 2.769 16 V HA 0.387 4.506 4.120 -0.003 0.000 0.312 16 V C -0.633 175.571 176.094 0.183 0.000 1.061 16 V CA -0.887 61.491 62.300 0.131 0.000 0.931 16 V CB 1.958 33.801 31.823 0.033 0.000 1.010 16 V HN 0.961 nan 8.190 nan 0.000 0.433 17 E N 5.421 125.727 120.200 0.177 0.000 2.316 17 E HA 0.413 4.761 4.350 -0.003 0.000 0.275 17 E C -0.804 175.831 176.600 0.059 0.000 1.029 17 E CA 0.077 56.565 56.400 0.146 0.000 0.871 17 E CB 1.060 30.867 29.700 0.179 0.000 1.022 17 E HN 0.534 nan 8.360 nan 0.000 0.418 18 M N 1.511 121.132 119.600 0.035 0.000 2.457 18 M HA 0.294 4.772 4.480 -0.003 0.000 0.300 18 M C -0.868 175.438 176.300 0.010 0.000 1.141 18 M CA -0.657 54.631 55.300 -0.020 0.000 0.901 18 M CB 2.559 35.116 32.600 -0.072 0.000 1.687 18 M HN 0.271 nan 8.290 nan 0.000 0.449 19 T N 2.410 116.963 114.554 -0.002 0.000 2.770 19 T HA 0.625 4.973 4.350 -0.003 0.000 0.283 19 T C -0.582 174.137 174.700 0.032 0.000 0.988 19 T CA -0.552 61.557 62.100 0.014 0.000 0.957 19 T CB 1.293 70.163 68.868 0.003 0.000 0.930 19 T HN 0.389 nan 8.240 nan 0.000 0.443 20 V N 2.729 122.664 119.914 0.034 0.000 2.604 20 V HA 0.898 5.016 4.120 -0.003 0.000 0.305 20 V C 0.741 176.901 176.094 0.109 0.000 1.043 20 V CA -0.138 62.187 62.300 0.040 0.000 0.888 20 V CB 1.061 32.802 31.823 -0.137 0.000 0.995 20 V HN 1.287 nan 8.190 nan 0.000 0.429 21 G N 3.475 112.366 108.800 0.152 0.000 2.725 21 G HA2 0.020 3.978 3.960 -0.003 0.000 0.220 21 G HA3 0.020 3.978 3.960 -0.003 0.000 0.220 21 G C -0.265 174.711 174.900 0.127 0.000 1.357 21 G CA -0.025 45.192 45.100 0.194 0.000 0.866 21 G HN 1.493 nan 8.290 nan 0.000 0.548 22 S N 0.796 116.567 115.700 0.118 0.000 2.736 22 S HA 0.725 5.193 4.470 -0.003 0.000 0.285 22 S C -2.492 172.147 174.600 0.064 0.000 1.163 22 S CA -0.408 57.839 58.200 0.078 0.000 1.025 22 S CB 1.890 65.133 63.200 0.071 0.000 1.030 22 S HN 0.629 nan 8.310 nan 0.000 0.486 23 P HA 0.241 nan 4.420 nan 0.000 0.270 23 P C -2.698 174.631 177.300 0.048 0.000 1.227 23 P CA -0.927 62.196 63.100 0.038 0.000 0.788 23 P CB -0.462 31.253 31.700 0.024 0.000 0.926 24 P HA 0.099 nan 4.420 nan 0.000 0.268 24 P C -0.855 176.470 177.300 0.041 0.000 1.204 24 P CA 0.481 63.605 63.100 0.040 0.000 0.768 24 P CB 0.263 31.977 31.700 0.023 0.000 0.842 25 Q N 1.344 121.178 119.800 0.056 0.000 2.339 25 Q HA 0.342 4.680 4.340 -0.003 0.000 0.268 25 Q C -0.691 175.329 176.000 0.034 0.000 1.027 25 Q CA -0.438 55.394 55.803 0.050 0.000 0.759 25 Q CB 1.426 30.223 28.738 0.099 0.000 1.244 25 Q HN 0.324 nan 8.270 nan 0.000 0.464 26 T N 3.698 118.264 114.554 0.021 0.000 2.799 26 T HA 0.579 4.928 4.350 -0.003 0.000 0.286 26 T C -0.226 174.487 174.700 0.023 0.000 0.973 26 T CA -0.303 61.811 62.100 0.023 0.000 1.035 26 T CB 0.481 69.364 68.868 0.025 0.000 0.932 26 T HN 0.326 nan 8.240 nan 0.000 0.469 27 L N 3.015 124.257 121.223 0.032 0.000 2.350 27 L HA 0.495 4.833 4.340 -0.003 0.000 0.260 27 L C 0.052 176.960 176.870 0.063 0.000 1.015 27 L CA -1.115 53.745 54.840 0.033 0.000 0.821 27 L CB 2.040 44.113 42.059 0.023 0.000 1.370 27 L HN 0.558 nan 8.230 nan 0.000 0.416 28 N N 2.161 120.887 118.700 0.043 0.000 2.422 28 N HA 0.456 5.194 4.740 -0.003 0.000 0.264 28 N C -1.169 174.414 175.510 0.123 0.000 1.063 28 N CA -0.465 52.622 53.050 0.061 0.000 0.959 28 N CB 1.095 39.431 38.487 -0.252 0.000 1.087 28 N HN 0.233 nan 8.380 nan 0.000 0.483 29 I N 3.077 123.763 120.570 0.193 0.000 2.418 29 I HA 0.193 4.361 4.170 -0.003 0.000 0.287 29 I C -0.128 176.043 176.117 0.091 0.000 1.008 29 I CA -0.841 60.555 61.300 0.159 0.000 1.104 29 I CB 1.387 39.473 38.000 0.143 0.000 1.264 29 I HN 0.420 nan 8.210 nan 0.000 0.438 30 L N 7.519 128.683 121.223 -0.098 0.000 2.513 30 L HA 0.088 4.426 4.340 -0.003 0.000 0.272 30 L C -0.075 176.667 176.870 -0.213 0.000 1.187 30 L CA 0.489 55.100 54.840 -0.381 0.000 0.895 30 L CB 0.602 42.024 42.059 -1.061 0.000 1.147 30 L HN 0.339 nan 8.230 nan 0.000 0.483 31 V N 5.453 125.275 119.914 -0.154 0.000 2.405 31 V HA 0.185 4.303 4.120 -0.003 0.000 0.264 31 V C -0.225 175.771 176.094 -0.163 0.000 1.048 31 V CA -0.172 62.039 62.300 -0.149 0.000 0.966 31 V CB 0.876 32.632 31.823 -0.112 0.000 1.015 31 V HN 0.829 nan 8.190 nan 0.000 0.477 32 D N 2.655 122.955 120.400 -0.166 0.000 2.473 32 D HA 0.311 4.949 4.640 -0.003 0.000 0.253 32 D C 0.942 177.188 176.300 -0.089 0.000 1.233 32 D CA -0.199 53.723 54.000 -0.129 0.000 0.908 32 D CB 1.564 42.286 40.800 -0.131 0.000 1.170 32 D HN 0.590 nan 8.370 nan 0.000 0.558 33 T N -0.116 114.399 114.554 -0.066 0.000 3.129 33 T HA 0.165 4.513 4.350 -0.003 0.000 0.251 33 T C 1.587 176.405 174.700 0.197 0.000 1.117 33 T CA 0.122 62.237 62.100 0.025 0.000 1.034 33 T CB 0.427 69.198 68.868 -0.163 0.000 0.968 33 T HN 0.304 nan 8.240 nan 0.000 0.526 34 G N 1.037 109.909 108.800 0.120 0.000 3.141 34 G HA2 0.428 4.386 3.960 -0.003 0.000 0.218 34 G HA3 0.428 4.386 3.960 -0.003 0.000 0.218 34 G C 0.329 175.339 174.900 0.184 0.000 1.170 34 G CA 0.146 45.353 45.100 0.178 0.000 0.769 34 G HN 0.782 nan 8.290 nan 0.000 0.546 35 S N -2.174 113.593 115.700 0.110 0.000 2.688 35 S HA 0.634 5.102 4.470 -0.003 0.000 0.275 35 S C -0.101 174.545 174.600 0.078 0.000 1.175 35 S CA -0.268 58.002 58.200 0.116 0.000 0.818 35 S CB 1.731 65.060 63.200 0.214 0.000 1.157 35 S HN -0.066 nan 8.310 nan 0.000 0.482 36 S N 0.118 115.878 115.700 0.099 0.000 2.900 36 S HA 0.381 4.850 4.470 -0.003 0.000 0.253 36 S C -0.590 174.104 174.600 0.157 0.000 1.029 36 S CA -0.443 57.809 58.200 0.087 0.000 1.096 36 S CB -0.342 62.880 63.200 0.038 0.000 1.067 36 S HN 0.680 nan 8.310 nan 0.000 0.610 37 N N 1.264 120.098 118.700 0.223 0.000 2.430 37 N HA 0.472 5.211 4.740 -0.003 0.000 0.292 37 N C -1.262 174.453 175.510 0.342 0.000 1.051 37 N CA -0.425 52.800 53.050 0.291 0.000 0.917 37 N CB 1.049 39.753 38.487 0.362 0.000 1.164 37 N HN 0.274 nan 8.380 nan 0.000 0.484 38 F N 2.113 122.149 119.950 0.144 0.000 2.411 38 F HA 0.674 5.199 4.527 -0.003 0.000 0.355 38 F C -0.365 175.455 175.800 0.033 0.000 1.117 38 F CA -0.565 57.474 58.000 0.065 0.000 1.139 38 F CB 0.415 39.449 39.000 0.057 0.000 1.120 38 F HN 0.469 nan 8.300 nan 0.000 0.493 39 A N 5.693 128.264 122.820 -0.415 0.000 2.520 39 A HA 0.699 5.017 4.320 -0.003 0.000 0.298 39 A C -1.581 175.670 177.584 -0.555 0.000 1.051 39 A CA -0.529 51.148 52.037 -0.600 0.000 0.690 39 A CB 1.558 20.056 19.000 -0.837 0.000 1.281 39 A HN 1.023 nan 8.150 nan 0.000 0.402 40 V N -0.345 119.277 119.914 -0.487 0.000 2.789 40 V HA 0.916 5.034 4.120 -0.003 0.000 0.311 40 V C 0.468 176.531 176.094 -0.052 0.000 1.073 40 V CA -0.261 61.901 62.300 -0.230 0.000 0.921 40 V CB 1.243 32.874 31.823 -0.321 0.000 1.009 40 V HN 1.814 nan 8.190 nan 0.000 0.426 41 G N 1.996 110.861 108.800 0.108 0.000 2.265 41 G HA2 0.482 4.441 3.960 -0.003 0.000 0.240 41 G HA3 0.482 4.441 3.960 -0.003 0.000 0.240 41 G C 0.547 175.507 174.900 0.099 0.000 1.270 41 G CA 0.240 45.386 45.100 0.077 0.000 0.901 41 G HN 1.968 nan 8.290 nan 0.000 0.507 42 A N 1.490 124.339 122.820 0.049 0.000 2.624 42 A HA 0.788 5.106 4.320 -0.003 0.000 0.287 42 A C 0.683 178.184 177.584 -0.138 0.000 1.087 42 A CA 0.761 52.845 52.037 0.078 0.000 0.964 42 A CB 0.144 19.174 19.000 0.051 0.000 1.231 42 A HN 1.920 nan 8.150 nan 0.000 0.551 43 A N -0.083 122.466 122.820 -0.452 0.000 2.612 43 A HA 0.757 5.075 4.320 -0.003 0.000 0.293 43 A C -3.312 173.690 177.584 -0.970 0.000 1.075 43 A CA -1.377 50.216 52.037 -0.740 0.000 0.680 43 A CB 0.481 19.301 19.000 -0.299 0.000 1.279 43 A HN 0.015 nan 8.150 nan 0.000 0.411 44 P HA 0.262 nan 4.420 nan 0.000 0.266 44 P C -0.801 176.370 177.300 -0.215 0.000 1.193 44 P CA 0.603 63.424 63.100 -0.466 0.000 0.770 44 P CB 0.211 31.770 31.700 -0.235 0.000 0.836 45 H N 2.418 121.336 119.070 -0.253 0.000 3.038 45 H HA 0.203 4.757 4.556 -0.003 0.000 0.362 45 H C -2.221 172.960 175.328 -0.244 0.000 1.167 45 H CA -1.765 54.137 56.048 -0.243 0.000 1.197 45 H CB 1.956 31.560 29.762 -0.263 0.000 1.840 45 H HN 0.142 nan 8.280 nan 0.000 0.540 46 P HA -0.052 nan 4.420 nan 0.000 0.219 46 P C 0.980 178.284 177.300 0.007 0.000 1.146 46 P CA 1.295 64.212 63.100 -0.304 0.000 0.808 46 P CB -0.030 31.352 31.700 -0.529 0.000 0.779 47 F N -1.852 118.172 119.950 0.124 0.000 2.765 47 F HA 0.168 4.693 4.527 -0.003 0.000 0.302 47 F C 0.964 176.555 175.800 -0.349 0.000 1.111 47 F CA -0.573 57.373 58.000 -0.090 0.000 1.359 47 F CB 0.201 39.181 39.000 -0.033 0.000 1.097 47 F HN -0.221 nan 8.300 nan 0.000 0.577 48 L N 0.634 121.761 121.223 -0.160 0.000 2.295 48 L HA 0.274 4.612 4.340 -0.003 0.000 0.285 48 L C 1.056 177.786 176.870 -0.232 0.000 1.035 48 L CA -0.653 54.003 54.840 -0.307 0.000 0.806 48 L CB 1.149 43.011 42.059 -0.328 0.000 1.214 48 L HN 0.120 nan 8.230 nan 0.000 0.426 49 H N 3.017 122.042 119.070 -0.075 0.000 2.415 49 H HA 0.098 4.652 4.556 -0.003 0.000 0.297 49 H C 0.308 175.615 175.328 -0.036 0.000 1.048 49 H CA 0.672 56.692 56.048 -0.046 0.000 1.365 49 H CB 0.483 30.205 29.762 -0.067 0.000 1.421 49 H HN 0.568 nan 8.280 nan 0.000 0.533 50 R N -0.492 120.046 120.500 0.064 0.000 2.817 50 R HA 0.476 4.814 4.340 -0.003 0.000 0.268 50 R C -1.536 174.784 176.300 0.032 0.000 1.027 50 R CA -0.987 55.094 56.100 -0.032 0.000 0.928 50 R CB 1.921 32.180 30.300 -0.070 0.000 1.228 50 R HN 0.038 nan 8.270 nan 0.000 0.469 51 Y N -2.735 117.543 120.300 -0.036 0.000 2.689 51 Y HA 0.442 4.991 4.550 -0.003 0.000 0.333 51 Y C -1.602 174.326 175.900 0.047 0.000 1.208 51 Y CA -1.730 56.354 58.100 -0.027 0.000 1.055 51 Y CB 0.605 39.028 38.460 -0.061 0.000 1.304 51 Y HN 0.579 nan 8.280 nan 0.000 0.455 52 Y N 2.852 123.206 120.300 0.090 0.000 2.496 52 Y HA 0.316 4.864 4.550 -0.003 0.000 0.334 52 Y C -0.495 175.428 175.900 0.038 0.000 1.080 52 Y CA -0.685 57.413 58.100 -0.003 0.000 1.355 52 Y CB 0.807 39.236 38.460 -0.051 0.000 1.193 52 Y HN 0.677 nan 8.280 nan 0.000 0.523 53 Q N 7.174 126.882 119.800 -0.153 0.000 2.466 53 Q HA 0.288 4.626 4.340 -0.003 0.000 0.242 53 Q C 0.917 176.618 176.000 -0.497 0.000 1.046 53 Q CA -0.438 55.214 55.803 -0.251 0.000 0.841 53 Q CB 1.076 29.732 28.738 -0.136 0.000 1.193 53 Q HN 0.785 nan 8.270 nan 0.000 0.508 54 R N 1.060 121.087 120.500 -0.788 0.000 2.096 54 R HA -0.230 4.108 4.340 -0.003 0.000 0.235 54 R C 1.576 177.654 176.300 -0.370 0.000 1.127 54 R CA 1.710 57.272 56.100 -0.897 0.000 0.968 54 R CB 0.103 29.706 30.300 -1.161 0.000 0.861 54 R HN 0.553 nan 8.270 nan 0.000 0.440 55 Q N 0.721 120.387 119.800 -0.224 0.000 2.152 55 Q HA -0.144 4.194 4.340 -0.003 0.000 0.206 55 Q C 1.826 177.793 176.000 -0.056 0.000 0.985 55 Q CA 1.325 57.076 55.803 -0.087 0.000 0.863 55 Q CB -0.398 28.305 28.738 -0.058 0.000 0.904 55 Q HN 0.362 nan 8.270 nan 0.000 0.422 56 L N -0.015 121.160 121.223 -0.081 0.000 2.478 56 L HA 0.087 4.425 4.340 -0.003 0.000 0.223 56 L C 0.785 177.652 176.870 -0.005 0.000 1.140 56 L CA 0.026 54.843 54.840 -0.039 0.000 0.842 56 L CB -0.047 41.984 42.059 -0.047 0.000 0.953 56 L HN 0.046 nan 8.230 nan 0.000 0.452 57 S N -0.343 115.356 115.700 -0.003 0.000 2.410 57 S HA 0.151 4.619 4.470 -0.003 0.000 0.304 57 S C 1.268 175.935 174.600 0.112 0.000 1.095 57 S CA -0.381 57.866 58.200 0.078 0.000 1.089 57 S CB 1.109 64.395 63.200 0.144 0.000 0.968 57 S HN 0.322 nan 8.310 nan 0.000 0.480 58 S N 3.207 118.961 115.700 0.091 0.000 2.447 58 S HA -0.100 4.368 4.470 -0.003 0.000 0.233 58 S C 1.496 176.155 174.600 0.098 0.000 1.006 58 S CA 1.201 59.450 58.200 0.082 0.000 0.957 58 S CB -0.767 62.466 63.200 0.055 0.000 0.773 58 S HN 0.849 nan 8.310 nan 0.000 0.507 59 T N -2.490 112.138 114.554 0.124 0.000 3.086 59 T HA 0.216 4.564 4.350 -0.003 0.000 0.250 59 T C 0.245 175.039 174.700 0.156 0.000 1.074 59 T CA -0.540 61.630 62.100 0.116 0.000 0.988 59 T CB -0.670 68.261 68.868 0.106 0.000 0.988 59 T HN 0.426 nan 8.240 nan 0.000 0.530 60 Y N 3.167 123.517 120.300 0.082 0.000 2.442 60 Y HA 0.409 4.958 4.550 -0.003 0.000 0.330 60 Y C 0.113 176.054 175.900 0.068 0.000 1.129 60 Y CA -1.155 57.005 58.100 0.100 0.000 1.365 60 Y CB 0.410 38.923 38.460 0.089 0.000 1.233 60 Y HN 0.026 nan 8.280 nan 0.000 0.529 61 R N 5.163 125.257 120.500 -0.676 0.000 2.388 61 R HA 0.150 4.488 4.340 -0.003 0.000 0.314 61 R C -1.282 174.543 176.300 -0.791 0.000 0.959 61 R CA -0.921 54.849 56.100 -0.549 0.000 0.851 61 R CB 0.908 31.070 30.300 -0.231 0.000 1.168 61 R HN 0.669 nan 8.270 nan 0.000 0.472 62 D N 3.448 123.459 120.400 -0.647 0.000 2.383 62 D HA 0.016 4.654 4.640 -0.003 0.000 0.252 62 D C 0.752 176.969 176.300 -0.138 0.000 1.166 62 D CA 0.078 53.880 54.000 -0.330 0.000 0.879 62 D CB 1.196 41.976 40.800 -0.033 0.000 1.164 62 D HN 0.503 nan 8.370 nan 0.000 0.462 63 L N 3.745 124.935 121.223 -0.056 0.000 2.599 63 L HA 0.124 4.462 4.340 -0.003 0.000 0.230 63 L C 1.051 177.930 176.870 0.015 0.000 1.141 63 L CA -0.004 54.828 54.840 -0.012 0.000 0.877 63 L CB -0.106 41.965 42.059 0.020 0.000 1.009 63 L HN 0.465 nan 8.230 nan 0.000 0.447 64 R N 0.646 121.162 120.500 0.028 0.000 3.422 64 R HA -0.198 4.140 4.340 -0.003 0.000 0.267 64 R C -0.075 176.250 176.300 0.042 0.000 1.074 64 R CA 0.663 56.785 56.100 0.036 0.000 0.718 64 R CB -1.597 28.715 30.300 0.021 0.000 1.157 64 R HN 0.269 nan 8.270 nan 0.000 0.440 65 K N -0.352 120.083 120.400 0.058 0.000 2.543 65 K HA 0.454 4.772 4.320 -0.003 0.000 0.255 65 K C -0.175 176.472 176.600 0.079 0.000 0.934 65 K CA -0.115 56.207 56.287 0.058 0.000 0.810 65 K CB 1.848 34.379 32.500 0.052 0.000 1.315 65 K HN 0.149 nan 8.250 nan 0.000 0.433 66 G N 1.173 110.017 108.800 0.073 0.000 2.504 66 G HA2 0.550 4.508 3.960 -0.003 0.000 0.288 66 G HA3 0.550 4.508 3.960 -0.003 0.000 0.288 66 G C -1.296 173.665 174.900 0.101 0.000 1.182 66 G CA -0.508 44.647 45.100 0.092 0.000 0.894 66 G HN 0.388 nan 8.290 nan 0.000 0.521 67 V N 0.696 120.692 119.914 0.137 0.000 2.808 67 V HA 0.664 4.782 4.120 -0.003 0.000 0.308 67 V C -2.009 174.122 176.094 0.063 0.000 1.099 67 V CA -0.945 61.417 62.300 0.105 0.000 0.920 67 V CB 1.861 33.772 31.823 0.147 0.000 1.014 67 V HN 0.780 nan 8.190 nan 0.000 0.425 68 Y N 5.240 125.404 120.300 -0.227 0.000 2.361 68 Y HA 0.772 5.320 4.550 -0.003 0.000 0.337 68 Y C -1.012 174.500 175.900 -0.647 0.000 0.965 68 Y CA -0.674 57.194 58.100 -0.385 0.000 1.091 68 Y CB 2.136 40.456 38.460 -0.233 0.000 1.182 68 Y HN 0.436 nan 8.280 nan 0.000 0.450 69 V N 9.061 127.959 119.914 -1.694 0.000 2.380 69 V HA 0.435 4.553 4.120 -0.003 0.000 0.286 69 V C -2.543 172.516 176.094 -1.725 0.000 1.015 69 V CA -1.657 59.641 62.300 -1.671 0.000 0.834 69 V CB 1.506 32.115 31.823 -2.024 0.000 1.009 69 V HN 0.650 nan 8.190 nan 0.000 0.428 70 P HA 0.531 nan 4.420 nan 0.000 0.300 70 P C -1.446 175.513 177.300 -0.568 0.000 1.326 70 P CA -0.436 62.208 63.100 -0.760 0.000 0.844 70 P CB 1.276 32.778 31.700 -0.330 0.000 0.992 71 Y N -0.168 120.018 120.300 -0.190 0.000 2.654 71 Y HA 0.294 4.842 4.550 -0.003 0.000 0.328 71 Y C 2.404 178.294 175.900 -0.017 0.000 1.174 71 Y CA -0.592 57.467 58.100 -0.069 0.000 1.293 71 Y CB -0.319 38.145 38.460 0.007 0.000 1.464 71 Y HN 0.209 nan 8.280 nan 0.000 0.559 72 T N -0.187 114.496 114.554 0.214 0.000 2.737 72 T HA -0.222 4.126 4.350 -0.003 0.000 0.269 72 T C 0.357 175.129 174.700 0.120 0.000 1.040 72 T CA 1.580 63.749 62.100 0.114 0.000 1.142 72 T CB -0.184 68.726 68.868 0.069 0.000 0.861 72 T HN 0.454 nan 8.240 nan 0.000 0.456 73 Q N -0.259 119.648 119.800 0.178 0.000 2.290 73 Q HA 0.477 4.815 4.340 -0.003 0.000 0.269 73 Q C -0.341 175.830 176.000 0.285 0.000 1.016 73 Q CA -0.187 55.723 55.803 0.178 0.000 0.754 73 Q CB 1.355 30.176 28.738 0.138 0.000 1.247 73 Q HN 0.418 nan 8.270 nan 0.000 0.451 74 G N 1.693 110.634 108.800 0.236 0.000 2.746 74 G HA2 0.247 4.205 3.960 -0.003 0.000 0.685 74 G HA3 0.247 4.205 3.960 -0.003 0.000 0.685 74 G C -1.155 173.834 174.900 0.147 0.000 1.350 74 G CA -0.424 44.843 45.100 0.279 0.000 0.837 74 G HN 1.255 nan 8.290 nan 0.000 0.564 75 A N 0.103 122.941 122.820 0.030 0.000 2.612 75 A HA 0.931 5.249 4.320 -0.003 0.000 0.293 75 A C -0.742 176.663 177.584 -0.298 0.000 1.075 75 A CA 0.272 52.089 52.037 -0.366 0.000 0.680 75 A CB 1.223 20.014 19.000 -0.348 0.000 1.279 75 A HN 2.361 nan 8.150 nan 0.000 0.411 76 W N -0.449 120.489 121.300 -0.603 0.000 3.118 76 W HA 0.816 5.475 4.660 -0.003 0.000 0.328 76 W C -0.769 175.564 176.519 -0.311 0.000 1.239 76 W CA -0.657 56.450 57.345 -0.398 0.000 1.176 76 W CB 1.457 30.623 29.460 -0.490 0.000 1.433 76 W HN 1.447 nan 8.180 nan 0.000 0.562 77 A N 1.124 124.165 122.820 0.369 0.000 2.386 77 A HA 0.986 5.304 4.320 -0.003 0.000 0.311 77 A C -0.415 177.424 177.584 0.426 0.000 1.068 77 A CA -0.044 52.210 52.037 0.361 0.000 0.743 77 A CB 1.673 20.857 19.000 0.307 0.000 1.258 77 A HN 1.449 nan 8.150 nan 0.000 0.429 78 G N -0.123 108.911 108.800 0.390 0.000 2.634 78 G HA2 0.534 4.492 3.960 -0.003 0.000 0.309 78 G HA3 0.534 4.492 3.960 -0.003 0.000 0.309 78 G C -1.636 173.392 174.900 0.213 0.000 1.299 78 G CA -0.380 44.878 45.100 0.265 0.000 0.798 78 G HN 0.841 nan 8.290 nan 0.000 0.490 79 E N -0.443 119.858 120.200 0.168 0.000 2.183 79 E HA 0.643 4.991 4.350 -0.003 0.000 0.271 79 E C -0.592 176.123 176.600 0.192 0.000 0.919 79 E CA -0.619 55.879 56.400 0.163 0.000 0.781 79 E CB 1.472 31.258 29.700 0.144 0.000 1.140 79 E HN 0.413 nan 8.360 nan 0.000 0.402 80 L N 3.338 124.668 121.223 0.178 0.000 2.350 80 L HA 0.774 5.112 4.340 -0.003 0.000 0.275 80 L C 0.692 177.674 176.870 0.187 0.000 1.099 80 L CA -0.082 54.864 54.840 0.177 0.000 0.808 80 L CB 1.287 43.427 42.059 0.135 0.000 1.149 80 L HN 0.739 nan 8.230 nan 0.000 0.442 81 G N 0.476 109.400 108.800 0.208 0.000 2.606 81 G HA2 0.593 4.551 3.960 -0.003 0.000 0.300 81 G HA3 0.593 4.551 3.960 -0.003 0.000 0.300 81 G C -1.258 173.714 174.900 0.120 0.000 1.360 81 G CA -0.203 44.951 45.100 0.091 0.000 0.783 81 G HN 0.541 nan 8.290 nan 0.000 0.484 82 T N -1.914 112.643 114.554 0.004 0.000 2.907 82 T HA 0.760 5.108 4.350 -0.003 0.000 0.292 82 T C -1.486 173.311 174.700 0.162 0.000 1.043 82 T CA -0.641 61.523 62.100 0.106 0.000 1.003 82 T CB 2.825 71.724 68.868 0.052 0.000 1.084 82 T HN 0.607 nan 8.240 nan 0.000 0.483 83 D N 0.085 120.623 120.400 0.229 0.000 2.639 83 D HA 0.357 4.995 4.640 -0.003 0.000 0.271 83 D C -0.772 175.640 176.300 0.188 0.000 1.254 83 D CA -0.714 53.437 54.000 0.253 0.000 0.810 83 D CB 1.838 42.885 40.800 0.411 0.000 1.351 83 D HN 0.696 nan 8.370 nan 0.000 0.427 84 L N 0.805 122.121 121.223 0.156 0.000 2.416 84 L HA 0.437 4.775 4.340 -0.003 0.000 0.272 84 L C -0.183 176.765 176.870 0.130 0.000 1.161 84 L CA -0.318 54.592 54.840 0.117 0.000 0.845 84 L CB 0.746 42.857 42.059 0.087 0.000 1.119 84 L HN 0.075 nan 8.230 nan 0.000 0.464 85 V N 2.198 122.187 119.914 0.126 0.000 2.686 85 V HA 0.499 4.617 4.120 -0.003 0.000 0.306 85 V C -0.383 175.774 176.094 0.105 0.000 1.065 85 V CA -0.437 61.942 62.300 0.132 0.000 0.894 85 V CB 2.045 33.993 31.823 0.209 0.000 1.004 85 V HN 0.855 nan 8.190 nan 0.000 0.424 86 S N 4.069 119.799 115.700 0.050 0.000 2.632 86 S HA 0.772 5.240 4.470 -0.003 0.000 0.289 86 S C -0.784 173.805 174.600 -0.017 0.000 1.115 86 S CA -0.643 57.574 58.200 0.028 0.000 0.889 86 S CB 2.125 65.330 63.200 0.007 0.000 1.116 86 S HN 0.565 nan 8.310 nan 0.000 0.486 87 I N 2.833 123.390 120.570 -0.021 0.000 2.437 87 I HA 0.292 4.461 4.170 -0.003 0.000 0.279 87 I C -1.765 174.311 176.117 -0.069 0.000 1.028 87 I CA -2.158 59.114 61.300 -0.045 0.000 1.142 87 I CB 1.967 39.944 38.000 -0.037 0.000 1.266 87 I HN 0.423 nan 8.210 nan 0.000 0.461 88 P HA -0.180 nan 4.420 nan 0.000 0.218 88 P C 0.685 177.722 177.300 -0.439 0.000 1.148 88 P CA 1.597 64.514 63.100 -0.305 0.000 0.822 88 P CB 0.100 31.546 31.700 -0.423 0.000 0.784 89 H N -1.402 117.680 119.070 0.019 0.000 2.469 89 H HA 0.447 5.002 4.556 -0.003 0.000 0.286 89 H C 1.244 176.587 175.328 0.026 0.000 1.106 89 H CA 0.113 56.174 56.048 0.022 0.000 1.055 89 H CB 0.388 30.163 29.762 0.022 0.000 1.618 89 H HN 0.144 nan 8.280 nan 0.000 0.559 90 G N 1.381 110.223 108.800 0.070 0.000 3.234 90 G HA2 0.293 4.251 3.960 -0.003 0.000 0.159 90 G HA3 0.293 4.251 3.960 -0.003 0.000 0.159 90 G C -2.355 172.575 174.900 0.050 0.000 1.175 90 G CA -1.133 44.007 45.100 0.068 0.000 0.900 90 G HN -0.058 nan 8.290 nan 0.000 0.621 91 P HA 0.117 nan 4.420 nan 0.000 0.271 91 P C -0.855 176.452 177.300 0.012 0.000 1.218 91 P CA -0.234 62.884 63.100 0.029 0.000 0.780 91 P CB 0.869 32.575 31.700 0.011 0.000 0.901 92 N N 2.035 120.742 118.700 0.011 0.000 3.124 92 N HA 0.259 4.998 4.740 -0.003 0.000 0.284 92 N C -0.673 174.836 175.510 -0.002 0.000 1.209 92 N CA -0.289 52.764 53.050 0.004 0.000 1.149 92 N CB -0.901 37.592 38.487 0.010 0.000 1.434 92 N HN 0.241 nan 8.380 nan 0.000 0.529 93 V N -1.515 118.393 119.914 -0.011 0.000 3.216 93 V HA 0.731 4.849 4.120 -0.003 0.000 0.302 93 V C -0.463 175.621 176.094 -0.018 0.000 1.286 93 V CA -0.808 61.478 62.300 -0.023 0.000 1.048 93 V CB 1.822 33.614 31.823 -0.053 0.000 1.081 93 V HN 0.129 nan 8.190 nan 0.000 0.442 94 T N 2.068 116.608 114.554 -0.023 0.000 2.881 94 T HA 0.757 5.105 4.350 -0.003 0.000 0.290 94 T C -0.484 174.197 174.700 -0.033 0.000 1.000 94 T CA -0.242 61.853 62.100 -0.008 0.000 0.978 94 T CB 1.445 70.317 68.868 0.006 0.000 0.997 94 T HN 1.695 nan 8.240 nan 0.000 0.443 95 V N 1.217 121.112 119.914 -0.032 0.000 2.960 95 V HA 0.755 4.873 4.120 -0.003 0.000 0.315 95 V C -0.320 175.765 176.094 -0.015 0.000 1.087 95 V CA -1.538 60.715 62.300 -0.079 0.000 0.982 95 V CB 1.905 33.592 31.823 -0.227 0.000 1.039 95 V HN 0.850 nan 8.190 nan 0.000 0.437 96 R N 2.276 122.763 120.500 -0.022 0.000 2.202 96 R HA 0.756 5.094 4.340 -0.003 0.000 0.334 96 R C -0.248 176.068 176.300 0.027 0.000 1.036 96 R CA 0.319 56.435 56.100 0.025 0.000 0.878 96 R CB 0.669 30.980 30.300 0.017 0.000 1.067 96 R HN 1.220 nan 8.270 nan 0.000 0.457 97 A N 4.279 127.164 122.820 0.108 0.000 2.380 97 A HA 0.417 4.735 4.320 -0.003 0.000 0.315 97 A C -0.864 176.854 177.584 0.222 0.000 1.101 97 A CA -1.062 51.069 52.037 0.158 0.000 0.771 97 A CB 1.119 20.298 19.000 0.298 0.000 1.287 97 A HN 0.792 nan 8.150 nan 0.000 0.436 98 N N 0.812 119.640 118.700 0.214 0.000 2.458 98 N HA 0.292 5.030 4.740 -0.003 0.000 0.258 98 N C -0.706 174.997 175.510 0.323 0.000 1.219 98 N CA 0.765 53.950 53.050 0.226 0.000 0.902 98 N CB 0.372 38.970 38.487 0.185 0.000 1.076 98 N HN 0.524 nan 8.380 nan 0.000 0.455 99 I N 0.425 121.140 120.570 0.242 0.000 2.534 99 I HA 0.376 4.544 4.170 -0.003 0.000 0.288 99 I C -0.304 175.859 176.117 0.077 0.000 1.077 99 I CA -1.160 60.198 61.300 0.096 0.000 1.051 99 I CB 1.931 39.959 38.000 0.046 0.000 1.234 99 I HN 0.306 nan 8.210 nan 0.000 0.425 100 A N 4.530 127.323 122.820 -0.044 0.000 2.289 100 A HA 0.781 5.100 4.320 -0.003 0.000 0.298 100 A C 0.214 177.722 177.584 -0.128 0.000 1.208 100 A CA -0.454 51.579 52.037 -0.006 0.000 0.845 100 A CB 0.765 19.802 19.000 0.061 0.000 1.125 100 A HN 0.868 nan 8.150 nan 0.000 0.517 101 A N 3.828 126.661 122.820 0.022 0.000 2.343 101 A HA 0.550 4.868 4.320 -0.003 0.000 0.305 101 A C 0.004 177.572 177.584 -0.027 0.000 1.308 101 A CA -0.325 51.729 52.037 0.028 0.000 0.949 101 A CB -0.431 18.609 19.000 0.068 0.000 1.148 101 A HN 0.757 nan 8.150 nan 0.000 0.545 102 I N 3.477 123.977 120.570 -0.116 0.000 2.436 102 I HA 0.081 4.250 4.170 -0.003 0.000 0.289 102 I C 1.575 177.718 176.117 0.043 0.000 1.083 102 I CA 0.236 61.489 61.300 -0.077 0.000 1.372 102 I CB 1.153 39.046 38.000 -0.178 0.000 1.408 102 I HN 0.843 nan 8.210 nan 0.000 0.516 103 T N 1.148 115.753 114.554 0.085 0.000 2.990 103 T HA 0.270 4.619 4.350 -0.003 0.000 0.249 103 T C 0.442 175.200 174.700 0.096 0.000 1.039 103 T CA -0.038 62.097 62.100 0.057 0.000 1.036 103 T CB 0.217 69.112 68.868 0.045 0.000 0.994 103 T HN 0.532 nan 8.240 nan 0.000 0.489 104 E N 0.971 121.269 120.200 0.163 0.000 2.331 104 E HA 0.629 4.977 4.350 -0.003 0.000 0.275 104 E C -1.339 175.408 176.600 0.246 0.000 0.895 104 E CA -0.717 55.792 56.400 0.182 0.000 0.753 104 E CB 2.421 32.208 29.700 0.145 0.000 1.216 104 E HN 0.383 nan 8.360 nan 0.000 0.434 105 S N 1.095 116.955 115.700 0.267 0.000 2.550 105 S HA 0.660 5.128 4.470 -0.003 0.000 0.270 105 S C -1.642 173.107 174.600 0.248 0.000 1.145 105 S CA -1.059 57.300 58.200 0.265 0.000 0.852 105 S CB 1.970 65.337 63.200 0.278 0.000 1.119 105 S HN 0.429 nan 8.310 nan 0.000 0.465 106 D N 0.496 121.023 120.400 0.212 0.000 2.620 106 D HA 0.433 5.071 4.640 -0.003 0.000 0.252 106 D C -0.681 175.752 176.300 0.222 0.000 1.207 106 D CA -0.414 53.703 54.000 0.195 0.000 0.884 106 D CB 0.803 41.691 40.800 0.146 0.000 1.262 106 D HN 0.703 nan 8.370 nan 0.000 0.552 107 K N 2.211 122.756 120.400 0.242 0.000 3.069 107 K HA -0.254 4.064 4.320 -0.003 0.000 0.267 107 K C 0.004 176.779 176.600 0.291 0.000 1.082 107 K CA 0.537 56.970 56.287 0.243 0.000 0.782 107 K CB -1.238 31.374 32.500 0.187 0.000 1.230 107 K HN 0.453 nan 8.250 nan 0.000 0.488 108 F N 0.206 120.218 119.950 0.103 0.000 2.389 108 F HA 0.277 4.802 4.527 -0.003 0.000 0.275 108 F C 0.695 176.491 175.800 -0.006 0.000 1.009 108 F CA -0.053 57.971 58.000 0.040 0.000 1.187 108 F CB 0.182 39.128 39.000 -0.091 0.000 1.139 108 F HN -0.054 nan 8.300 nan 0.000 0.613 109 F N 2.071 121.934 119.950 -0.146 0.000 2.553 109 F HA 0.215 4.740 4.527 -0.003 0.000 0.356 109 F C 0.137 175.765 175.800 -0.285 0.000 1.142 109 F CA 0.107 57.799 58.000 -0.513 0.000 1.322 109 F CB 0.175 38.880 39.000 -0.492 0.000 1.126 109 F HN -0.224 nan 8.300 nan 0.000 0.599 110 I N 2.465 122.775 120.570 -0.433 0.000 2.389 110 I HA 0.129 4.298 4.170 -0.003 0.000 0.288 110 I C -0.098 175.657 176.117 -0.603 0.000 0.999 110 I CA -0.671 60.386 61.300 -0.406 0.000 1.129 110 I CB 1.485 39.292 38.000 -0.321 0.000 1.288 110 I HN 0.597 nan 8.210 nan 0.000 0.444 111 N N 4.763 122.854 118.700 -1.015 0.000 2.411 111 N HA 0.018 4.756 4.740 -0.003 0.000 0.265 111 N C 1.057 176.251 175.510 -0.527 0.000 1.266 111 N CA 1.102 53.467 53.050 -1.142 0.000 0.889 111 N CB 0.491 38.070 38.487 -1.513 0.000 1.069 111 N HN 1.011 nan 8.380 nan 0.000 0.476 112 G N 1.861 110.444 108.800 -0.362 0.000 2.159 112 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.256 112 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.256 112 G C 0.897 175.702 174.900 -0.158 0.000 0.977 112 G CA 0.623 45.612 45.100 -0.186 0.000 0.652 112 G HN 0.763 nan 8.290 nan 0.000 0.531 113 S N -0.098 115.432 115.700 -0.283 0.000 2.428 113 S HA 0.020 4.489 4.470 -0.003 0.000 0.230 113 S C 1.455 175.956 174.600 -0.164 0.000 1.014 113 S CA 1.353 59.404 58.200 -0.248 0.000 0.957 113 S CB -0.184 62.653 63.200 -0.604 0.000 0.784 113 S HN 1.520 nan 8.310 nan 0.000 0.499 114 N N 0.366 118.921 118.700 -0.241 0.000 2.936 114 N HA -0.120 4.618 4.740 -0.003 0.000 0.236 114 N C -0.356 174.874 175.510 -0.466 0.000 0.930 114 N CA 1.503 54.419 53.050 -0.222 0.000 0.966 114 N CB -1.848 36.569 38.487 -0.117 0.000 1.090 114 N HN 0.893 nan 8.380 nan 0.000 0.592 115 W N -0.157 120.892 121.300 -0.420 0.000 2.512 115 W HA 0.670 5.329 4.660 -0.003 0.000 0.335 115 W C 0.177 176.602 176.519 -0.157 0.000 1.088 115 W CA -0.552 56.576 57.345 -0.361 0.000 1.236 115 W CB 0.495 29.826 29.460 -0.214 0.000 1.307 115 W HN 0.012 nan 8.180 nan 0.000 0.567 116 E N 1.330 121.657 120.200 0.212 0.000 2.641 116 E HA 0.348 4.696 4.350 -0.003 0.000 0.224 116 E C 0.498 177.283 176.600 0.310 0.000 0.951 116 E CA -0.058 56.371 56.400 0.049 0.000 1.102 116 E CB 1.453 31.122 29.700 -0.051 0.000 1.091 116 E HN 0.661 nan 8.360 nan 0.000 0.507 117 G N 0.386 109.490 108.800 0.506 0.000 2.548 117 G HA2 0.584 4.542 3.960 -0.003 0.000 0.301 117 G HA3 0.584 4.542 3.960 -0.003 0.000 0.301 117 G C -1.905 173.178 174.900 0.306 0.000 1.349 117 G CA -0.688 44.636 45.100 0.374 0.000 0.792 117 G HN 0.054 nan 8.290 nan 0.000 0.481 118 I N -0.383 120.300 120.570 0.188 0.000 2.619 118 I HA 0.662 4.831 4.170 -0.003 0.000 0.292 118 I C -1.712 174.523 176.117 0.198 0.000 1.100 118 I CA -1.197 60.174 61.300 0.119 0.000 1.043 118 I CB 2.114 40.251 38.000 0.230 0.000 1.239 118 I HN 0.506 nan 8.210 nan 0.000 0.420 119 L N 7.833 129.113 121.223 0.095 0.000 2.301 119 L HA 0.664 5.002 4.340 -0.003 0.000 0.278 119 L C -0.057 176.817 176.870 0.006 0.000 1.022 119 L CA -0.022 54.859 54.840 0.068 0.000 0.854 119 L CB 1.040 42.991 42.059 -0.180 0.000 1.226 119 L HN 0.633 nan 8.230 nan 0.000 0.429 120 G N 5.237 114.099 108.800 0.103 0.000 2.365 120 G HA2 0.386 4.344 3.960 -0.003 0.000 0.293 120 G HA3 0.386 4.344 3.960 -0.003 0.000 0.293 120 G C 0.411 175.329 174.900 0.031 0.000 1.128 120 G CA -0.379 44.768 45.100 0.078 0.000 0.971 120 G HN 0.747 nan 8.290 nan 0.000 0.422 121 L N 1.998 123.196 121.223 -0.041 0.000 2.607 121 L HA 0.260 4.599 4.340 -0.003 0.000 0.228 121 L C 1.918 178.786 176.870 -0.004 0.000 1.123 121 L CA -0.091 54.685 54.840 -0.107 0.000 0.890 121 L CB -0.015 41.793 42.059 -0.419 0.000 1.103 121 L HN 0.582 nan 8.230 nan 0.000 0.468 122 A N -0.863 121.938 122.820 -0.031 0.000 2.275 122 A HA 0.398 4.716 4.320 -0.003 0.000 0.282 122 A C -0.635 176.745 177.584 -0.340 0.000 1.275 122 A CA -0.112 51.725 52.037 -0.332 0.000 0.842 122 A CB 0.036 18.915 19.000 -0.203 0.000 1.280 122 A HN 0.085 nan 8.150 nan 0.000 0.508 123 Y N -1.961 118.239 120.300 -0.167 0.000 2.392 123 Y HA 0.441 4.989 4.550 -0.002 0.000 0.323 123 Y C 1.633 177.521 175.900 -0.020 0.000 1.291 123 Y CA 0.181 58.245 58.100 -0.061 0.000 1.345 123 Y CB 0.939 39.364 38.460 -0.059 0.000 1.320 123 Y HN 0.642 nan 8.280 nan 0.000 0.518 124 A N 0.308 123.246 122.820 0.197 0.000 2.024 124 A HA -0.210 4.108 4.320 -0.003 0.000 0.220 124 A C 1.975 179.614 177.584 0.091 0.000 1.164 124 A CA 1.816 53.924 52.037 0.119 0.000 0.643 124 A CB -0.782 18.283 19.000 0.109 0.000 0.806 124 A HN 0.964 nan 8.150 nan 0.000 0.451 125 E N 0.229 120.496 120.200 0.110 0.000 2.130 125 E HA -0.203 4.145 4.350 -0.003 0.000 0.196 125 E C 1.567 178.210 176.600 0.072 0.000 0.998 125 E CA 1.659 58.117 56.400 0.096 0.000 0.806 125 E CB -0.268 29.516 29.700 0.139 0.000 0.738 125 E HN 0.839 nan 8.360 nan 0.000 0.459 126 I N -2.274 118.304 120.570 0.014 0.000 3.861 126 I HA 0.378 4.546 4.170 -0.003 0.000 0.329 126 I C 0.487 176.581 176.117 -0.038 0.000 1.321 126 I CA -0.534 60.720 61.300 -0.076 0.000 1.126 126 I CB 0.375 38.152 38.000 -0.370 0.000 1.018 126 I HN -0.082 nan 8.210 nan 0.000 0.407 127 A N 1.997 124.823 122.820 0.011 0.000 2.407 127 A HA 0.572 4.890 4.320 -0.003 0.000 0.248 127 A C 0.151 177.740 177.584 0.010 0.000 1.082 127 A CA -0.328 51.728 52.037 0.031 0.000 0.785 127 A CB 0.394 19.433 19.000 0.064 0.000 1.020 127 A HN 0.379 nan 8.150 nan 0.000 0.489 128 R N 1.676 122.172 120.500 -0.007 0.000 2.664 128 R HA 0.364 4.702 4.340 -0.003 0.000 0.286 128 R C -2.273 174.032 176.300 0.008 0.000 0.967 128 R CA -2.038 54.039 56.100 -0.039 0.000 0.933 128 R CB 0.893 31.103 30.300 -0.151 0.000 1.146 128 R HN 0.423 nan 8.270 nan 0.000 0.468 129 P HA -0.096 nan 4.420 nan 0.000 0.221 129 P C -0.509 176.796 177.300 0.008 0.000 1.150 129 P CA 1.220 64.322 63.100 0.003 0.000 0.800 129 P CB 0.324 32.035 31.700 0.019 0.000 0.787 130 D N -3.343 117.070 120.400 0.021 0.000 2.768 130 D HA 0.060 4.698 4.640 -0.003 0.000 0.327 130 D C -0.215 176.106 176.300 0.035 0.000 1.302 130 D CA -0.636 53.378 54.000 0.024 0.000 0.897 130 D CB -0.466 40.348 40.800 0.022 0.000 1.420 130 D HN -0.237 nan 8.370 nan 0.000 0.494 131 D N -0.865 119.556 120.400 0.036 0.000 2.378 131 D HA -0.096 4.543 4.640 -0.003 0.000 0.227 131 D C 1.246 177.573 176.300 0.045 0.000 1.012 131 D CA 0.993 55.020 54.000 0.044 0.000 0.905 131 D CB -0.417 40.409 40.800 0.042 0.000 0.895 131 D HN 0.287 nan 8.370 nan 0.000 0.532 132 S N -0.591 115.133 115.700 0.039 0.000 2.527 132 S HA -0.002 4.466 4.470 -0.003 0.000 0.222 132 S C 0.862 175.490 174.600 0.047 0.000 0.985 132 S CA -0.572 57.651 58.200 0.038 0.000 0.921 132 S CB -0.495 62.723 63.200 0.030 0.000 0.772 132 S HN 0.202 nan 8.310 nan 0.000 0.529 133 L N 3.282 124.540 121.223 0.057 0.000 2.385 133 L HA 0.363 4.701 4.340 -0.003 0.000 0.285 133 L C 0.217 177.137 176.870 0.084 0.000 1.125 133 L CA -0.148 54.736 54.840 0.073 0.000 0.890 133 L CB 0.007 42.117 42.059 0.085 0.000 1.251 133 L HN 0.273 nan 8.230 nan 0.000 0.445 134 E N 6.349 126.595 120.200 0.076 0.000 2.493 134 E HA 0.043 4.391 4.350 -0.003 0.000 0.255 134 E C -2.096 174.564 176.600 0.101 0.000 0.999 134 E CA -1.324 55.121 56.400 0.074 0.000 0.934 134 E CB 0.521 30.249 29.700 0.047 0.000 0.940 134 E HN 0.422 nan 8.360 nan 0.000 0.473 135 P HA -0.059 nan 4.420 nan 0.000 0.270 135 P C 0.018 177.404 177.300 0.144 0.000 1.223 135 P CA -0.126 63.064 63.100 0.150 0.000 0.785 135 P CB 0.379 32.156 31.700 0.128 0.000 0.923 136 F N 1.424 121.401 119.950 0.045 0.000 2.091 136 F HA -0.237 4.288 4.527 -0.003 0.000 0.299 136 F C 1.976 177.747 175.800 -0.048 0.000 1.103 136 F CA 1.569 59.541 58.000 -0.047 0.000 1.228 136 F CB -0.649 38.231 39.000 -0.199 0.000 0.984 136 F HN 0.202 nan 8.300 nan 0.000 0.477 137 F N 1.123 121.045 119.950 -0.047 0.000 2.234 137 F HA -0.136 4.389 4.527 -0.003 0.000 0.299 137 F C 1.995 177.707 175.800 -0.146 0.000 1.087 137 F CA 1.837 59.761 58.000 -0.127 0.000 1.340 137 F CB -0.528 38.461 39.000 -0.018 0.000 1.031 137 F HN -0.035 nan 8.300 nan 0.000 0.500 138 D N -0.680 119.774 120.400 0.091 0.000 2.097 138 D HA -0.173 4.465 4.640 -0.003 0.000 0.195 138 D C 2.433 178.671 176.300 -0.103 0.000 0.989 138 D CA 1.698 55.724 54.000 0.043 0.000 0.827 138 D CB -0.394 40.454 40.800 0.079 0.000 0.966 138 D HN 0.135 nan 8.370 nan 0.000 0.456 139 S N 0.146 115.730 115.700 -0.194 0.000 2.356 139 S HA -0.146 4.323 4.470 -0.003 0.000 0.223 139 S C 1.836 176.211 174.600 -0.376 0.000 1.032 139 S CA 0.516 58.562 58.200 -0.257 0.000 1.005 139 S CB -0.416 62.622 63.200 -0.270 0.000 0.867 139 S HN 0.204 nan 8.310 nan 0.000 0.449 140 L N 1.999 122.848 121.223 -0.623 0.000 1.990 140 L HA -0.119 4.220 4.340 -0.003 0.000 0.213 140 L C 2.187 178.798 176.870 -0.433 0.000 1.072 140 L CA 1.794 56.242 54.840 -0.652 0.000 0.755 140 L CB -0.730 40.742 42.059 -0.979 0.000 0.889 140 L HN 0.156 nan 8.230 nan 0.000 0.432 141 V N -0.366 119.328 119.914 -0.366 0.000 2.358 141 V HA -0.212 3.906 4.120 -0.003 0.000 0.246 141 V C 2.675 178.680 176.094 -0.148 0.000 1.047 141 V CA 1.669 63.852 62.300 -0.195 0.000 1.035 141 V CB -0.737 31.061 31.823 -0.041 0.000 0.658 141 V HN 0.415 nan 8.190 nan 0.000 0.452 142 K N -0.039 120.279 120.400 -0.137 0.000 2.097 142 K HA -0.145 4.173 4.320 -0.003 0.000 0.205 142 K C 2.045 178.553 176.600 -0.153 0.000 1.050 142 K CA 1.374 57.593 56.287 -0.114 0.000 0.938 142 K CB -0.154 32.297 32.500 -0.082 0.000 0.718 142 K HN 0.549 nan 8.250 nan 0.000 0.442 143 Q N -0.028 119.660 119.800 -0.187 0.000 2.408 143 Q HA -0.006 4.333 4.340 -0.003 0.000 0.205 143 Q C 0.673 176.543 176.000 -0.217 0.000 0.919 143 Q CA 0.435 56.129 55.803 -0.181 0.000 0.932 143 Q CB 0.826 29.463 28.738 -0.167 0.000 1.058 143 Q HN 0.318 nan 8.270 nan 0.000 0.517 144 T N -4.317 110.081 114.554 -0.260 0.000 2.804 144 T HA 0.280 4.629 4.350 -0.003 0.000 0.290 144 T C -0.182 174.313 174.700 -0.341 0.000 1.099 144 T CA -0.767 61.175 62.100 -0.264 0.000 1.011 144 T CB 1.038 69.803 68.868 -0.171 0.000 1.291 144 T HN 0.053 nan 8.240 nan 0.000 0.523 145 H N -0.831 118.211 119.070 -0.047 0.000 2.529 145 H HA 0.454 5.008 4.556 -0.003 0.000 0.277 145 H C 0.360 175.675 175.328 -0.021 0.000 1.004 145 H CA -0.249 55.782 56.048 -0.027 0.000 1.167 145 H CB 0.160 29.914 29.762 -0.014 0.000 1.445 145 H HN 0.287 nan 8.280 nan 0.000 0.554 146 V N 3.539 123.464 119.914 0.018 0.000 2.509 146 V HA -0.023 4.095 4.120 -0.003 0.000 0.297 146 V C -1.783 174.336 176.094 0.041 0.000 1.014 146 V CA -1.210 61.096 62.300 0.010 0.000 1.127 146 V CB 0.298 32.077 31.823 -0.074 0.000 0.925 146 V HN 0.211 nan 8.190 nan 0.000 0.480 147 P HA 0.043 nan 4.420 nan 0.000 0.267 147 P C -0.055 177.368 177.300 0.205 0.000 1.200 147 P CA -0.240 62.936 63.100 0.126 0.000 0.772 147 P CB 0.300 32.070 31.700 0.117 0.000 0.855 148 N N 2.755 121.589 118.700 0.224 0.000 2.971 148 N HA 0.213 4.951 4.740 -0.003 0.000 0.294 148 N C -1.062 174.648 175.510 0.334 0.000 1.210 148 N CA 0.261 53.528 53.050 0.361 0.000 1.157 148 N CB -1.208 37.438 38.487 0.265 0.000 1.450 148 N HN 0.339 nan 8.380 nan 0.000 0.527 149 L N 2.189 123.658 121.223 0.409 0.000 2.643 149 L HA 0.505 4.843 4.340 -0.003 0.000 0.257 149 L C -1.772 175.284 176.870 0.310 0.000 0.922 149 L CA -0.879 54.071 54.840 0.183 0.000 0.909 149 L CB 0.870 42.992 42.059 0.106 0.000 1.424 149 L HN 0.155 nan 8.230 nan 0.000 0.422 150 F N 1.767 121.708 119.950 -0.015 0.000 2.629 150 F HA 0.953 5.478 4.527 -0.003 0.000 0.316 150 F C -0.886 174.900 175.800 -0.022 0.000 1.081 150 F CA -0.522 57.481 58.000 0.006 0.000 0.954 150 F CB 1.841 40.802 39.000 -0.065 0.000 1.337 150 F HN 0.444 nan 8.300 nan 0.000 0.474 151 S N 1.353 117.114 115.700 0.100 0.000 2.564 151 S HA 0.848 5.317 4.470 -0.003 0.000 0.274 151 S C -1.636 173.010 174.600 0.077 0.000 1.124 151 S CA -0.868 57.265 58.200 -0.112 0.000 0.869 151 S CB 1.874 64.842 63.200 -0.386 0.000 1.105 151 S HN 0.869 nan 8.310 nan 0.000 0.472 152 L N 1.602 122.820 121.223 -0.008 0.000 2.381 152 L HA 0.563 4.901 4.340 -0.003 0.000 0.274 152 L C -0.525 176.419 176.870 0.125 0.000 0.988 152 L CA -0.392 54.504 54.840 0.094 0.000 0.824 152 L CB 2.127 44.247 42.059 0.102 0.000 1.263 152 L HN 0.762 nan 8.230 nan 0.000 0.410 153 Q N 4.775 124.683 119.800 0.179 0.000 2.413 153 Q HA 0.465 4.804 4.340 -0.003 0.000 0.258 153 Q C -1.530 174.437 176.000 -0.055 0.000 1.037 153 Q CA -0.560 55.337 55.803 0.155 0.000 0.764 153 Q CB 1.208 30.049 28.738 0.170 0.000 1.217 153 Q HN 0.610 nan 8.270 nan 0.000 0.490 154 L N 3.518 124.635 121.223 -0.178 0.000 2.260 154 L HA 0.430 4.768 4.340 -0.003 0.000 0.289 154 L C -0.542 176.201 176.870 -0.212 0.000 1.057 154 L CA -0.776 53.763 54.840 -0.502 0.000 0.811 154 L CB 1.026 42.574 42.059 -0.852 0.000 1.184 154 L HN 0.619 nan 8.230 nan 0.000 0.429 155 c N 3.546 122.114 118.600 -0.054 0.000 2.223 155 c HA 0.545 5.113 4.570 -0.003 0.000 0.324 155 c C 1.247 175.449 174.090 0.187 0.000 1.196 155 c CA -0.846 55.525 56.329 0.069 0.000 1.628 155 c CB -0.024 42.517 42.510 0.053 0.000 2.229 155 c HN 0.961 nan 8.230 nan 0.000 0.486 156 G N 2.069 110.954 108.800 0.141 0.000 2.553 156 G HA2 0.580 4.539 3.960 -0.003 0.000 0.278 156 G HA3 0.580 4.539 3.960 -0.003 0.000 0.278 156 G C 0.080 175.024 174.900 0.073 0.000 1.349 156 G CA 0.075 45.264 45.100 0.149 0.000 1.037 156 G HN 1.022 nan 8.290 nan 0.000 0.508 172 G N -1.035 107.794 108.800 0.049 0.000 2.352 172 G HA2 0.529 4.487 3.960 -0.003 0.000 0.283 172 G HA3 0.529 4.487 3.960 -0.003 0.000 0.283 172 G C -1.499 173.402 174.900 0.003 0.000 1.308 172 G CA 0.546 45.651 45.100 0.009 0.000 0.892 172 G HN 1.302 nan 8.290 nan 0.000 0.504 173 S N -0.361 115.348 115.700 0.014 0.000 2.547 173 S HA 0.678 5.146 4.470 -0.003 0.000 0.281 173 S C -0.478 174.171 174.600 0.081 0.000 1.118 173 S CA -0.485 57.743 58.200 0.046 0.000 0.947 173 S CB 1.745 64.978 63.200 0.056 0.000 1.053 173 S HN 0.846 nan 8.310 nan 0.000 0.482 174 M N 4.673 124.321 119.600 0.080 0.000 2.044 174 M HA 0.470 4.949 4.480 -0.003 0.000 0.333 174 M C -1.656 174.732 176.300 0.146 0.000 1.004 174 M CA -0.678 54.688 55.300 0.110 0.000 0.954 174 M CB 0.140 32.771 32.600 0.051 0.000 1.468 174 M HN 0.467 nan 8.290 nan 0.000 0.414 175 I N 6.769 127.459 120.570 0.199 0.000 2.312 175 I HA 0.306 4.474 4.170 -0.003 0.000 0.291 175 I C -0.283 175.977 176.117 0.238 0.000 1.031 175 I CA -0.348 61.070 61.300 0.198 0.000 1.293 175 I CB 0.484 38.613 38.000 0.215 0.000 1.403 175 I HN 0.722 nan 8.210 nan 0.000 0.484 176 I N 5.027 125.730 120.570 0.221 0.000 2.339 176 I HA 0.479 4.647 4.170 -0.003 0.000 0.290 176 I C 1.021 177.277 176.117 0.231 0.000 0.994 176 I CA -0.010 61.465 61.300 0.291 0.000 1.191 176 I CB 1.558 39.704 38.000 0.244 0.000 1.343 176 I HN 0.854 nan 8.210 nan 0.000 0.458 177 G N 3.791 112.761 108.800 0.283 0.000 2.176 177 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.232 177 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.232 177 G C 0.217 175.212 174.900 0.158 0.000 0.986 177 G CA -0.232 44.988 45.100 0.199 0.000 0.643 177 G HN 1.196 nan 8.290 nan 0.000 0.522 178 G N -1.200 107.695 108.800 0.158 0.000 2.428 178 G HA2 0.598 4.556 3.960 -0.003 0.000 0.305 178 G HA3 0.598 4.556 3.960 -0.003 0.000 0.305 178 G C -1.688 173.282 174.900 0.117 0.000 1.260 178 G CA -0.255 44.916 45.100 0.119 0.000 0.853 178 G HN 0.807 nan 8.290 nan 0.000 0.480 179 I N 0.853 121.483 120.570 0.100 0.000 2.545 179 I HA 0.386 4.554 4.170 -0.003 0.000 0.292 179 I C -1.436 174.709 176.117 0.047 0.000 1.040 179 I CA -0.656 60.713 61.300 0.116 0.000 1.068 179 I CB 2.424 40.442 38.000 0.030 0.000 1.251 179 I HN 0.374 nan 8.210 nan 0.000 0.424 180 D N 4.921 125.376 120.400 0.091 0.000 2.425 180 D HA 0.227 4.866 4.640 -0.003 0.000 0.240 180 D C 0.669 176.890 176.300 -0.133 0.000 1.080 180 D CA -0.313 53.670 54.000 -0.028 0.000 0.836 180 D CB 1.050 41.848 40.800 -0.003 0.000 1.125 180 D HN 0.561 nan 8.370 nan 0.000 0.525 181 H N 1.641 120.716 119.070 0.008 0.000 2.524 181 H HA -0.076 4.478 4.556 -0.003 0.000 0.282 181 H C 1.846 176.966 175.328 -0.346 0.000 1.016 181 H CA 0.919 56.840 56.048 -0.212 0.000 1.270 181 H CB 0.382 30.034 29.762 -0.184 0.000 1.394 181 H HN 0.389 nan 8.280 nan 0.000 0.568 182 S N 0.695 116.324 115.700 -0.119 0.000 2.515 182 S HA -0.014 4.454 4.470 -0.003 0.000 0.231 182 S C 1.878 176.368 174.600 -0.184 0.000 0.987 182 S CA 0.259 58.377 58.200 -0.135 0.000 0.936 182 S CB -0.449 62.703 63.200 -0.079 0.000 0.766 182 S HN 0.305 nan 8.310 nan 0.000 0.528 183 L N 0.227 121.279 121.223 -0.284 0.000 2.558 183 L HA 0.316 4.654 4.340 -0.003 0.000 0.225 183 L C 0.355 177.094 176.870 -0.218 0.000 1.128 183 L CA -0.147 54.471 54.840 -0.370 0.000 0.868 183 L CB -0.330 41.253 42.059 -0.792 0.000 1.006 183 L HN 0.595 nan 8.230 nan 0.000 0.454 184 Y N -2.257 117.888 120.300 -0.258 0.000 2.597 184 Y HA 0.633 5.182 4.550 -0.003 0.000 0.340 184 Y C -0.401 175.507 175.900 0.013 0.000 1.097 184 Y CA -1.613 56.452 58.100 -0.057 0.000 1.037 184 Y CB 0.841 39.334 38.460 0.054 0.000 1.305 184 Y HN -0.083 nan 8.280 nan 0.000 0.463 185 T N -0.544 114.090 114.554 0.134 0.000 2.932 185 T HA 0.805 5.153 4.350 -0.003 0.000 0.289 185 T C 0.452 175.272 174.700 0.200 0.000 1.039 185 T CA -0.224 61.909 62.100 0.054 0.000 1.024 185 T CB 1.075 69.978 68.868 0.059 0.000 1.090 185 T HN 2.295 nan 8.240 nan 0.000 0.496 186 G N 1.443 110.321 108.800 0.132 0.000 2.645 186 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.239 186 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.239 186 G C -0.178 174.878 174.900 0.260 0.000 1.331 186 G CA -0.286 44.920 45.100 0.177 0.000 0.890 186 G HN 1.185 nan 8.290 nan 0.000 0.572 187 S N -0.689 115.137 115.700 0.210 0.000 2.616 187 S HA 0.639 5.107 4.470 -0.003 0.000 0.277 187 S C 0.506 175.108 174.600 0.004 0.000 1.234 187 S CA -0.525 57.722 58.200 0.079 0.000 1.028 187 S CB 1.354 64.456 63.200 -0.163 0.000 0.988 187 S HN 0.632 nan 8.310 nan 0.000 0.522 188 L N 1.954 123.059 121.223 -0.197 0.000 2.305 188 L HA 0.374 4.712 4.340 -0.003 0.000 0.281 188 L C -1.128 175.359 176.870 -0.639 0.000 1.085 188 L CA -0.198 54.383 54.840 -0.431 0.000 0.813 188 L CB 0.571 42.298 42.059 -0.553 0.000 1.157 188 L HN 0.649 nan 8.230 nan 0.000 0.436 189 W N 2.750 123.619 121.300 -0.718 0.000 2.587 189 W HA 0.445 5.103 4.660 -0.003 0.000 0.324 189 W C -0.803 175.080 176.519 -1.061 0.000 1.040 189 W CA -0.292 56.483 57.345 -0.949 0.000 1.222 189 W CB 1.089 29.667 29.460 -1.471 0.000 1.381 189 W HN 0.208 nan 8.180 nan 0.000 0.483 190 Y N 1.662 121.791 120.300 -0.285 0.000 2.360 190 Y HA 0.516 5.064 4.550 -0.003 0.000 0.337 190 Y C 0.593 176.660 175.900 0.280 0.000 1.039 190 Y CA -0.659 57.426 58.100 -0.025 0.000 1.109 190 Y CB 2.129 40.553 38.460 -0.059 0.000 1.201 190 Y HN 0.155 nan 8.280 nan 0.000 0.458 191 T N 5.135 119.997 114.554 0.513 0.000 2.856 191 T HA 0.503 4.852 4.350 -0.003 0.000 0.283 191 T C -2.827 172.044 174.700 0.285 0.000 1.008 191 T CA -2.631 59.735 62.100 0.444 0.000 0.997 191 T CB 1.037 70.139 68.868 0.390 0.000 0.992 191 T HN 0.247 nan 8.240 nan 0.000 0.454 192 P HA 0.299 nan 4.420 nan 0.000 0.271 192 P C -0.546 176.857 177.300 0.173 0.000 1.218 192 P CA -0.243 62.957 63.100 0.166 0.000 0.780 192 P CB 0.327 32.106 31.700 0.131 0.000 0.901 193 I N 3.212 123.885 120.570 0.171 0.000 2.363 193 I HA 0.153 4.321 4.170 -0.003 0.000 0.292 193 I C 1.988 178.200 176.117 0.158 0.000 1.075 193 I CA -0.034 61.391 61.300 0.208 0.000 1.333 193 I CB 0.437 38.591 38.000 0.258 0.000 1.415 193 I HN 0.420 nan 8.210 nan 0.000 0.502 194 R N 5.273 125.878 120.500 0.175 0.000 2.081 194 R HA 0.024 4.362 4.340 -0.003 0.000 0.235 194 R C 0.768 177.130 176.300 0.103 0.000 1.131 194 R CA 1.332 57.515 56.100 0.139 0.000 0.960 194 R CB 0.308 30.709 30.300 0.168 0.000 0.856 194 R HN 0.547 nan 8.270 nan 0.000 0.436 195 R N 0.160 120.754 120.500 0.156 0.000 2.604 195 R HA 0.108 4.447 4.340 -0.003 0.000 0.270 195 R C -1.586 174.797 176.300 0.137 0.000 1.052 195 R CA -0.431 55.710 56.100 0.069 0.000 0.902 195 R CB 1.773 32.042 30.300 -0.052 0.000 1.233 195 R HN 0.100 nan 8.270 nan 0.000 0.455 196 E N 4.504 124.617 120.200 -0.145 0.000 1.856 196 E HA 0.093 4.441 4.350 -0.003 0.000 0.263 196 E C -0.020 176.490 176.600 -0.151 0.000 1.137 196 E CA -0.044 56.000 56.400 -0.593 0.000 1.007 196 E CB 0.297 29.301 29.700 -1.159 0.000 1.117 196 E HN 0.464 nan 8.360 nan 0.000 0.438 197 W N 1.664 122.890 121.300 -0.125 0.000 4.565 197 W HA 0.184 4.843 4.660 -0.001 0.000 0.169 197 W C -0.243 176.236 176.519 -0.066 0.000 3.393 197 W CA -0.297 57.013 57.345 -0.058 0.000 1.387 197 W CB -0.658 28.750 29.460 -0.086 0.000 1.999 197 W HN 0.056 nan 8.180 nan 0.000 0.487 198 Y N 0.889 120.931 120.300 -0.429 0.000 2.220 198 Y HA 0.208 4.756 4.550 -0.004 0.000 0.347 198 Y C 0.055 175.900 175.900 -0.092 0.000 1.311 198 Y CA -0.036 57.855 58.100 -0.348 0.000 1.593 198 Y CB -0.136 37.969 38.460 -0.593 0.000 1.419 198 Y HN -0.142 nan 8.280 nan 0.000 0.614 199 Y N 0.882 121.383 120.300 0.336 0.000 2.568 199 Y HA 0.104 4.652 4.550 -0.003 0.000 0.338 199 Y C 0.432 176.490 175.900 0.264 0.000 1.245 199 Y CA -0.254 58.060 58.100 0.357 0.000 1.667 199 Y CB -0.295 38.397 38.460 0.388 0.000 1.568 199 Y HN 0.419 nan 8.280 nan 0.000 0.471 200 E N 2.989 123.409 120.200 0.367 0.000 2.259 200 E HA 0.453 4.801 4.350 -0.003 0.000 0.281 200 E C -0.769 175.992 176.600 0.269 0.000 1.027 200 E CA -0.543 56.041 56.400 0.307 0.000 0.838 200 E CB 0.903 30.870 29.700 0.446 0.000 1.066 200 E HN 0.442 nan 8.360 nan 0.000 0.401 201 V N 1.489 121.528 119.914 0.207 0.000 3.155 201 V HA 0.643 4.762 4.120 -0.003 0.000 0.313 201 V C -0.520 175.650 176.094 0.127 0.000 1.162 201 V CA -0.986 61.413 62.300 0.166 0.000 1.048 201 V CB 1.678 33.591 31.823 0.151 0.000 1.092 201 V HN 0.606 nan 8.190 nan 0.000 0.447 202 I N 1.713 122.339 120.570 0.093 0.000 2.410 202 I HA 0.489 4.657 4.170 -0.003 0.000 0.286 202 I C -0.688 175.440 176.117 0.019 0.000 1.009 202 I CA -0.365 60.981 61.300 0.077 0.000 1.111 202 I CB 1.725 39.779 38.000 0.091 0.000 1.262 202 I HN 0.507 nan 8.210 nan 0.000 0.443 203 I N 6.790 127.376 120.570 0.026 0.000 2.342 203 I HA 0.130 4.298 4.170 -0.003 0.000 0.291 203 I C 1.113 177.267 176.117 0.061 0.000 1.010 203 I CA -0.227 61.054 61.300 -0.030 0.000 1.308 203 I CB 1.485 39.443 38.000 -0.070 0.000 1.400 203 I HN 0.489 nan 8.210 nan 0.000 0.488 204 V N 2.568 122.487 119.914 0.007 0.000 3.645 204 V HA 0.421 4.539 4.120 -0.003 0.000 0.275 204 V C 0.524 176.642 176.094 0.039 0.000 1.356 204 V CA 0.011 62.345 62.300 0.057 0.000 1.051 204 V CB -0.035 31.797 31.823 0.015 0.000 0.828 204 V HN 0.859 nan 8.190 nan 0.000 0.441 205 R N -0.416 120.027 120.500 -0.096 0.000 2.634 205 R HA 0.664 5.003 4.340 -0.003 0.000 0.263 205 R C -2.446 173.639 176.300 -0.358 0.000 1.060 205 R CA -0.365 55.597 56.100 -0.229 0.000 0.898 205 R CB 2.620 32.565 30.300 -0.592 0.000 1.253 205 R HN 0.058 nan 8.270 nan 0.000 0.461 206 V N 2.772 122.440 119.914 -0.409 0.000 2.588 206 V HA 0.486 4.604 4.120 -0.003 0.000 0.304 206 V C -0.722 175.280 176.094 -0.155 0.000 1.042 206 V CA -0.705 61.392 62.300 -0.338 0.000 0.877 206 V CB 1.948 33.444 31.823 -0.544 0.000 0.996 206 V HN 0.773 nan 8.190 nan 0.000 0.425 207 E N 4.302 124.458 120.200 -0.074 0.000 2.266 207 E HA 0.609 4.957 4.350 -0.003 0.000 0.268 207 E C -1.448 175.135 176.600 -0.029 0.000 0.879 207 E CA -0.826 55.550 56.400 -0.039 0.000 0.762 207 E CB 2.668 32.374 29.700 0.009 0.000 1.199 207 E HN 0.397 nan 8.360 nan 0.000 0.422 208 I N 2.845 123.402 120.570 -0.021 0.000 2.389 208 I HA 0.199 4.367 4.170 -0.003 0.000 0.288 208 I C 0.024 176.154 176.117 0.020 0.000 0.999 208 I CA -0.732 60.567 61.300 -0.001 0.000 1.129 208 I CB 0.966 38.955 38.000 -0.019 0.000 1.288 208 I HN 0.595 nan 8.210 nan 0.000 0.444 209 N N 4.996 123.726 118.700 0.050 0.000 2.716 209 N HA -0.217 4.521 4.740 -0.003 0.000 0.250 209 N C 1.201 176.731 175.510 0.033 0.000 1.033 209 N CA 1.375 54.458 53.050 0.054 0.000 0.727 209 N CB -0.720 37.803 38.487 0.061 0.000 0.950 209 N HN 1.134 nan 8.380 nan 0.000 0.541 210 G N -1.284 107.531 108.800 0.025 0.000 2.184 210 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.264 210 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.264 210 G C -0.076 174.822 174.900 -0.004 0.000 0.975 210 G CA 0.607 45.716 45.100 0.016 0.000 0.642 210 G HN 0.636 nan 8.290 nan 0.000 0.536 211 Q N 0.882 120.677 119.800 -0.009 0.000 2.331 211 Q HA 0.404 4.743 4.340 -0.003 0.000 0.257 211 Q C -0.489 175.487 176.000 -0.040 0.000 0.957 211 Q CA -0.739 55.050 55.803 -0.024 0.000 0.923 211 Q CB 0.660 29.387 28.738 -0.019 0.000 1.212 211 Q HN 0.250 nan 8.270 nan 0.000 0.443 212 D N 3.164 123.529 120.400 -0.058 0.000 2.488 212 D HA -0.101 4.537 4.640 -0.003 0.000 0.238 212 D C 0.615 176.892 176.300 -0.037 0.000 1.138 212 D CA 0.126 54.082 54.000 -0.073 0.000 0.873 212 D CB 0.995 41.740 40.800 -0.092 0.000 1.183 212 D HN 0.530 nan 8.370 nan 0.000 0.458 213 L N 3.674 124.890 121.223 -0.012 0.000 2.395 213 L HA 0.043 4.381 4.340 -0.003 0.000 0.218 213 L C 1.107 177.996 176.870 0.032 0.000 1.130 213 L CA 0.957 55.811 54.840 0.024 0.000 0.826 213 L CB -0.573 41.533 42.059 0.078 0.000 0.941 213 L HN 0.616 nan 8.230 nan 0.000 0.451 214 K N -0.358 120.058 120.400 0.027 0.000 3.071 214 K HA -0.228 4.090 4.320 -0.003 0.000 0.265 214 K C -0.091 176.492 176.600 -0.027 0.000 1.060 214 K CA 0.601 56.883 56.287 -0.008 0.000 0.767 214 K CB -1.712 30.772 32.500 -0.027 0.000 1.241 214 K HN 0.364 nan 8.250 nan 0.000 0.486 215 M N 0.234 119.818 119.600 -0.027 0.000 2.409 215 M HA 0.146 4.624 4.480 -0.003 0.000 0.329 215 M C 0.273 176.411 176.300 -0.270 0.000 1.180 215 M CA -0.699 54.502 55.300 -0.164 0.000 1.053 215 M CB 1.031 33.484 32.600 -0.246 0.000 1.586 215 M HN 0.018 nan 8.290 nan 0.000 0.461 216 D N 0.690 120.936 120.400 -0.256 0.000 2.493 216 D HA 0.001 4.640 4.640 -0.003 0.000 0.240 216 D C 1.172 177.219 176.300 -0.422 0.000 1.142 216 D CA -0.029 53.827 54.000 -0.241 0.000 0.872 216 D CB 0.862 41.563 40.800 -0.165 0.000 1.173 216 D HN 0.739 nan 8.370 nan 0.000 0.467 217 c N 3.610 122.039 118.600 -0.284 0.000 2.409 217 c HA -0.065 4.504 4.570 -0.003 0.000 0.284 217 c C 2.021 176.022 174.090 -0.149 0.000 1.354 217 c CA 0.116 56.309 56.329 -0.227 0.000 1.787 217 c CB -0.756 41.791 42.510 0.062 0.000 1.900 217 c HN 0.641 nan 8.230 nan 0.000 0.520 218 K N 0.913 121.248 120.400 -0.108 0.000 2.211 218 K HA -0.119 4.199 4.320 -0.003 0.000 0.204 218 K C 2.152 178.744 176.600 -0.013 0.000 1.047 218 K CA 1.597 57.878 56.287 -0.010 0.000 0.935 218 K CB -0.176 32.325 32.500 0.001 0.000 0.728 218 K HN 0.610 nan 8.250 nan 0.000 0.452 219 E N 0.154 120.251 120.200 -0.171 0.000 2.150 219 E HA -0.158 4.190 4.350 -0.003 0.000 0.193 219 E C 1.872 178.468 176.600 -0.007 0.000 0.985 219 E CA 1.181 57.504 56.400 -0.129 0.000 0.814 219 E CB -0.226 29.329 29.700 -0.243 0.000 0.752 219 E HN 0.543 nan 8.360 nan 0.000 0.466 220 Y N 0.998 121.329 120.300 0.052 0.000 2.333 220 Y HA -0.069 4.480 4.550 -0.003 0.000 0.290 220 Y C 1.497 177.427 175.900 0.050 0.000 1.144 220 Y CA 0.468 58.591 58.100 0.038 0.000 1.228 220 Y CB 0.128 38.593 38.460 0.008 0.000 0.985 220 Y HN 0.026 nan 8.280 nan 0.000 0.542 221 N N -1.080 117.746 118.700 0.211 0.000 2.291 221 N HA -0.020 4.718 4.740 -0.003 0.000 0.244 221 N C -0.912 174.686 175.510 0.147 0.000 1.216 221 N CA -0.149 53.000 53.050 0.165 0.000 0.879 221 N CB 0.153 38.746 38.487 0.176 0.000 1.167 221 N HN 0.187 nan 8.380 nan 0.000 0.515 222 Y N 2.819 123.120 120.300 0.001 0.000 2.496 222 Y HA 0.077 4.625 4.550 -0.004 0.000 0.334 222 Y C 1.147 176.927 175.900 -0.200 0.000 1.080 222 Y CA 0.369 58.397 58.100 -0.120 0.000 1.355 222 Y CB 0.172 38.552 38.460 -0.132 0.000 1.193 222 Y HN 0.130 nan 8.280 nan 0.000 0.523 223 D N 2.168 121.842 120.400 -1.210 0.000 4.210 223 D HA -0.243 4.395 4.640 -0.003 0.000 0.189 223 D C -0.853 175.382 176.300 -0.109 0.000 0.996 223 D CA 2.297 55.820 54.000 -0.795 0.000 2.266 223 D CB -0.994 39.412 40.800 -0.657 0.000 1.151 223 D HN 0.803 nan 8.370 nan 0.000 0.424 224 K N -1.150 119.202 120.400 -0.080 0.000 2.685 224 K HA 0.667 4.985 4.320 -0.003 0.000 0.290 224 K C -1.640 174.960 176.600 0.000 0.000 1.018 224 K CA -0.802 55.521 56.287 0.060 0.000 0.860 224 K CB 1.333 33.888 32.500 0.091 0.000 1.498 224 K HN 0.056 nan 8.250 nan 0.000 0.390 225 S N 1.177 116.906 115.700 0.049 0.000 2.519 225 S HA 0.636 5.104 4.470 -0.003 0.000 0.309 225 S C -0.481 174.137 174.600 0.031 0.000 1.100 225 S CA -0.845 57.371 58.200 0.027 0.000 1.059 225 S CB 0.442 63.679 63.200 0.061 0.000 1.008 225 S HN 0.564 nan 8.310 nan 0.000 0.478 226 I N -0.315 120.246 120.570 -0.014 0.000 2.892 226 I HA 0.809 4.977 4.170 -0.003 0.000 0.306 226 I C -1.198 174.978 176.117 0.098 0.000 1.078 226 I CA -1.239 60.078 61.300 0.028 0.000 1.032 226 I CB 1.830 39.746 38.000 -0.140 0.000 1.229 226 I HN 0.247 nan 8.210 nan 0.000 0.435 227 V N 2.897 122.936 119.914 0.208 0.000 2.370 227 V HA 0.418 4.536 4.120 -0.003 0.000 0.279 227 V C -0.932 175.310 176.094 0.247 0.000 1.029 227 V CA 0.052 62.492 62.300 0.233 0.000 0.870 227 V CB 1.013 32.994 31.823 0.264 0.000 0.984 227 V HN 0.784 nan 8.190 nan 0.000 0.451 228 D N 2.792 123.290 120.400 0.163 0.000 2.402 228 D HA 0.223 4.861 4.640 -0.003 0.000 0.252 228 D C 1.102 177.452 176.300 0.083 0.000 1.294 228 D CA -0.026 54.044 54.000 0.116 0.000 0.948 228 D CB 1.848 42.688 40.800 0.066 0.000 1.202 228 D HN 0.464 nan 8.370 nan 0.000 0.561 229 S N 1.460 117.199 115.700 0.065 0.000 2.465 229 S HA -0.057 4.412 4.470 -0.003 0.000 0.241 229 S C 1.758 176.372 174.600 0.023 0.000 1.000 229 S CA 0.837 59.058 58.200 0.035 0.000 0.964 229 S CB -0.043 63.144 63.200 -0.022 0.000 0.763 229 S HN 0.426 nan 8.310 nan 0.000 0.512 230 G N 0.166 108.956 108.800 -0.017 0.000 3.088 230 G HA2 0.299 4.257 3.960 -0.003 0.000 0.217 230 G HA3 0.299 4.257 3.960 -0.003 0.000 0.217 230 G C 0.085 174.967 174.900 -0.031 0.000 1.159 230 G CA -0.140 44.921 45.100 -0.066 0.000 0.760 230 G HN 0.461 nan 8.290 nan 0.000 0.550 231 T N 0.531 115.091 114.554 0.009 0.000 2.795 231 T HA 0.355 4.703 4.350 -0.003 0.000 0.282 231 T C 1.498 176.225 174.700 0.045 0.000 0.980 231 T CA -0.303 61.809 62.100 0.020 0.000 1.012 231 T CB 1.863 70.738 68.868 0.013 0.000 0.936 231 T HN 0.019 nan 8.240 nan 0.000 0.457 232 T N 3.276 117.857 114.554 0.044 0.000 2.701 232 T HA -0.037 4.311 4.350 -0.003 0.000 0.263 232 T C 1.083 175.811 174.700 0.047 0.000 1.040 232 T CA 0.936 63.070 62.100 0.057 0.000 1.147 232 T CB -0.113 68.783 68.868 0.046 0.000 0.865 232 T HN 0.412 nan 8.240 nan 0.000 0.426 233 N N 0.718 119.429 118.700 0.019 0.000 2.434 233 N HA 0.315 5.053 4.740 -0.003 0.000 0.266 233 N C -0.724 174.788 175.510 0.002 0.000 1.223 233 N CA -0.608 52.440 53.050 -0.004 0.000 0.972 233 N CB 0.297 38.762 38.487 -0.036 0.000 1.207 233 N HN 0.146 nan 8.380 nan 0.000 0.525 234 L N 1.648 122.861 121.223 -0.016 0.000 2.325 234 L HA 0.253 4.591 4.340 -0.003 0.000 0.284 234 L C -0.283 176.575 176.870 -0.020 0.000 1.089 234 L CA -0.217 54.617 54.840 -0.011 0.000 0.836 234 L CB -0.079 41.967 42.059 -0.022 0.000 1.184 234 L HN 0.317 nan 8.230 nan 0.000 0.444 235 R N 5.994 126.485 120.500 -0.015 0.000 2.346 235 R HA 0.640 4.978 4.340 -0.003 0.000 0.311 235 R C -1.144 175.158 176.300 0.003 0.000 0.983 235 R CA -0.671 55.414 56.100 -0.026 0.000 0.880 235 R CB 1.719 31.991 30.300 -0.046 0.000 1.100 235 R HN 0.574 nan 8.270 nan 0.000 0.453 236 L N 3.810 125.055 121.223 0.036 0.000 2.362 236 L HA 0.508 4.846 4.340 -0.003 0.000 0.271 236 L C -2.324 174.603 176.870 0.095 0.000 1.002 236 L CA -2.779 52.119 54.840 0.097 0.000 0.818 236 L CB 2.276 44.448 42.059 0.188 0.000 1.298 236 L HN 0.276 nan 8.230 nan 0.000 0.420 237 P HA -0.034 nan 4.420 nan 0.000 0.266 237 P C 0.108 177.499 177.300 0.152 0.000 1.193 237 P CA -0.139 63.025 63.100 0.106 0.000 0.770 237 P CB 0.702 32.484 31.700 0.137 0.000 0.836 238 K N 4.297 124.772 120.400 0.125 0.000 2.052 238 K HA -0.256 4.062 4.320 -0.003 0.000 0.215 238 K C 1.460 178.175 176.600 0.191 0.000 1.053 238 K CA 2.169 58.553 56.287 0.161 0.000 0.934 238 K CB -0.499 32.065 32.500 0.107 0.000 0.717 238 K HN 0.267 nan 8.250 nan 0.000 0.450 239 K N -0.351 120.124 120.400 0.125 0.000 2.097 239 K HA -0.086 4.232 4.320 -0.003 0.000 0.206 239 K C 2.025 178.680 176.600 0.093 0.000 1.049 239 K CA 1.476 57.812 56.287 0.082 0.000 0.933 239 K CB -0.105 32.412 32.500 0.028 0.000 0.717 239 K HN 0.010 nan 8.250 nan 0.000 0.442 240 V N 1.033 121.028 119.914 0.136 0.000 2.307 240 V HA -0.222 3.896 4.120 -0.003 0.000 0.245 240 V C 1.960 178.150 176.094 0.160 0.000 1.045 240 V CA 1.563 63.964 62.300 0.168 0.000 1.024 240 V CB -0.545 31.424 31.823 0.243 0.000 0.651 240 V HN 0.215 nan 8.190 nan 0.000 0.449 241 F N 1.517 121.505 119.950 0.064 0.000 2.091 241 F HA -0.225 4.300 4.527 -0.003 0.000 0.299 241 F C 2.367 178.198 175.800 0.052 0.000 1.103 241 F CA 2.255 60.292 58.000 0.061 0.000 1.228 241 F CB -0.326 38.714 39.000 0.066 0.000 0.984 241 F HN 0.221 nan 8.300 nan 0.000 0.477 242 E N 0.229 120.402 120.200 -0.045 0.000 2.051 242 E HA -0.206 4.143 4.350 -0.003 0.000 0.192 242 E C 2.410 178.898 176.600 -0.187 0.000 0.991 242 E CA 1.104 57.410 56.400 -0.156 0.000 0.799 242 E CB -0.518 29.196 29.700 0.022 0.000 0.748 242 E HN 0.513 nan 8.360 nan 0.000 0.449 243 A N 1.464 124.228 122.820 -0.093 0.000 1.902 243 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 243 A C 2.379 179.887 177.584 -0.127 0.000 1.181 243 A CA 1.753 53.739 52.037 -0.084 0.000 0.623 243 A CB -0.629 18.357 19.000 -0.022 0.000 0.818 243 A HN 0.299 nan 8.150 nan 0.000 0.443 244 A N -0.663 122.074 122.820 -0.138 0.000 1.898 244 A HA 0.019 4.338 4.320 -0.003 0.000 0.216 244 A C 2.241 179.675 177.584 -0.250 0.000 1.181 244 A CA 1.726 53.673 52.037 -0.149 0.000 0.620 244 A CB -0.921 18.022 19.000 -0.095 0.000 0.819 244 A HN 0.368 nan 8.150 nan 0.000 0.442 245 V N 0.299 119.967 119.914 -0.409 0.000 2.295 245 V HA -0.295 3.823 4.120 -0.003 0.000 0.246 245 V C 2.466 178.251 176.094 -0.515 0.000 1.049 245 V CA 2.407 64.386 62.300 -0.536 0.000 1.024 245 V CB -0.698 30.714 31.823 -0.685 0.000 0.648 245 V HN 0.562 nan 8.190 nan 0.000 0.447 246 K N -0.124 120.061 120.400 -0.358 0.000 2.074 246 K HA -0.211 4.107 4.320 -0.003 0.000 0.209 246 K C 2.495 178.951 176.600 -0.241 0.000 1.048 246 K CA 1.827 57.950 56.287 -0.273 0.000 0.926 246 K CB -0.440 31.956 32.500 -0.174 0.000 0.713 246 K HN 0.400 nan 8.250 nan 0.000 0.444 247 S N 0.919 116.499 115.700 -0.200 0.000 2.368 247 S HA -0.089 4.379 4.470 -0.003 0.000 0.224 247 S C 1.954 176.462 174.600 -0.154 0.000 1.029 247 S CA 0.915 59.029 58.200 -0.143 0.000 0.988 247 S CB -0.182 62.957 63.200 -0.101 0.000 0.838 247 S HN 0.190 nan 8.310 nan 0.000 0.462 248 I N 1.139 121.578 120.570 -0.219 0.000 2.226 248 I HA -0.185 3.983 4.170 -0.003 0.000 0.245 248 I C 2.548 178.502 176.117 -0.272 0.000 1.100 248 I CA 1.233 62.420 61.300 -0.188 0.000 1.374 248 I CB -0.289 37.599 38.000 -0.186 0.000 1.057 248 I HN 0.246 nan 8.210 nan 0.000 0.413 249 K N 0.988 121.049 120.400 -0.565 0.000 2.009 249 K HA -0.197 4.121 4.320 -0.003 0.000 0.210 249 K C 2.311 178.830 176.600 -0.134 0.000 1.049 249 K CA 1.730 57.746 56.287 -0.451 0.000 0.929 249 K CB -0.401 31.772 32.500 -0.545 0.000 0.714 249 K HN 0.324 nan 8.250 nan 0.000 0.440 250 A N 1.389 124.129 122.820 -0.134 0.000 1.883 250 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 250 A C 2.340 179.909 177.584 -0.024 0.000 1.186 250 A CA 2.115 54.113 52.037 -0.065 0.000 0.624 250 A CB -0.797 18.161 19.000 -0.069 0.000 0.822 250 A HN 0.380 nan 8.150 nan 0.000 0.444 251 A N -0.322 122.489 122.820 -0.014 0.000 2.066 251 A HA 0.099 4.417 4.320 -0.003 0.000 0.218 251 A C 2.059 179.678 177.584 0.057 0.000 1.157 251 A CA 1.721 53.774 52.037 0.027 0.000 0.670 251 A CB -0.509 18.519 19.000 0.046 0.000 0.804 251 A HN 1.042 nan 8.150 nan 0.000 0.453 252 S N -0.319 115.432 115.700 0.085 0.000 2.575 252 S HA 0.087 4.555 4.470 -0.003 0.000 0.237 252 S C 1.100 175.754 174.600 0.089 0.000 0.975 252 S CA 0.503 58.761 58.200 0.097 0.000 0.960 252 S CB -0.507 62.831 63.200 0.229 0.000 0.822 252 S HN 0.653 nan 8.310 nan 0.000 0.472 253 S N 1.179 116.909 115.700 0.050 0.000 2.660 253 S HA -0.068 4.400 4.470 -0.003 0.000 0.228 253 S C 1.584 176.173 174.600 -0.018 0.000 0.966 253 S CA 0.604 58.820 58.200 0.027 0.000 0.940 253 S CB -1.226 61.979 63.200 0.009 0.000 0.773 253 S HN 0.704 nan 8.310 nan 0.000 0.535 254 T N -1.550 112.985 114.554 -0.032 0.000 3.035 254 T HA 0.155 4.503 4.350 -0.003 0.000 0.268 254 T C 0.381 175.025 174.700 -0.094 0.000 1.109 254 T CA 0.489 62.554 62.100 -0.057 0.000 1.119 254 T CB -0.183 68.650 68.868 -0.058 0.000 0.900 254 T HN 0.601 nan 8.240 nan 0.000 0.503 255 E N -0.456 119.665 120.200 -0.132 0.000 2.390 255 E HA 0.561 4.909 4.350 -0.003 0.000 0.277 255 E C -1.564 174.789 176.600 -0.412 0.000 0.939 255 E CA -0.889 55.343 56.400 -0.279 0.000 0.769 255 E CB 1.852 31.348 29.700 -0.340 0.000 1.251 255 E HN 0.104 nan 8.360 nan 0.000 0.450 256 K N 1.613 121.714 120.400 -0.499 0.000 2.156 256 K HA 0.567 4.885 4.320 -0.003 0.000 0.254 256 K C -1.236 174.939 176.600 -0.708 0.000 0.950 256 K CA -0.487 55.575 56.287 -0.376 0.000 0.849 256 K CB 1.097 33.517 32.500 -0.133 0.000 1.100 256 K HN 0.223 nan 8.250 nan 0.000 0.434 257 F N 1.514 121.512 119.950 0.081 0.000 2.577 257 F HA 0.421 4.947 4.527 -0.003 0.000 0.318 257 F C -1.845 173.972 175.800 0.028 0.000 1.065 257 F CA -2.295 55.648 58.000 -0.096 0.000 0.929 257 F CB 1.014 39.771 39.000 -0.405 0.000 1.237 257 F HN 0.379 nan 8.300 nan 0.000 0.468 258 P HA 0.066 nan 4.420 nan 0.000 0.269 258 P C -0.026 177.422 177.300 0.247 0.000 1.215 258 P CA -0.032 63.161 63.100 0.157 0.000 0.780 258 P CB 0.961 32.720 31.700 0.098 0.000 0.898 259 D N 2.011 122.566 120.400 0.259 0.000 2.133 259 D HA -0.138 4.500 4.640 -0.003 0.000 0.195 259 D C 2.135 178.611 176.300 0.293 0.000 0.997 259 D CA 2.068 56.261 54.000 0.321 0.000 0.840 259 D CB -0.773 40.156 40.800 0.216 0.000 0.947 259 D HN 0.646 nan 8.370 nan 0.000 0.452 260 G N -0.423 108.500 108.800 0.205 0.000 2.471 260 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.219 260 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.219 260 G C 1.420 176.418 174.900 0.164 0.000 1.125 260 G CA 0.184 45.389 45.100 0.174 0.000 0.775 260 G HN 0.234 nan 8.290 nan 0.000 0.548 261 F N 0.804 120.723 119.950 -0.050 0.000 2.069 261 F HA -0.090 4.436 4.527 -0.003 0.000 0.298 261 F C 2.189 177.873 175.800 -0.194 0.000 1.113 261 F CA 1.363 59.235 58.000 -0.213 0.000 1.214 261 F CB -0.443 38.273 39.000 -0.473 0.000 0.978 261 F HN 0.253 nan 8.300 nan 0.000 0.474 262 W N 0.359 121.609 121.300 -0.083 0.000 2.538 262 W HA -0.034 4.624 4.660 -0.003 0.000 0.254 262 W C 1.648 178.257 176.519 0.150 0.000 1.249 262 W CA 0.266 57.430 57.345 -0.303 0.000 1.253 262 W CB -0.464 28.860 29.460 -0.228 0.000 1.130 262 W HN 0.055 nan 8.180 nan 0.000 0.618 263 L N -0.128 121.291 121.223 0.327 0.000 2.640 263 L HA 0.357 4.695 4.340 -0.003 0.000 0.230 263 L C 1.951 178.938 176.870 0.195 0.000 1.123 263 L CA 0.589 55.622 54.840 0.322 0.000 0.900 263 L CB -0.408 41.799 42.059 0.247 0.000 1.146 263 L HN 0.189 nan 8.230 nan 0.000 0.484 264 G N 0.380 109.264 108.800 0.140 0.000 2.179 264 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.260 264 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.260 264 G C 0.754 175.698 174.900 0.072 0.000 0.977 264 G CA 0.589 45.738 45.100 0.081 0.000 0.641 264 G HN 0.466 nan 8.290 nan 0.000 0.533 265 E N -0.253 120.000 120.200 0.088 0.000 2.318 265 E HA 0.117 4.465 4.350 -0.003 0.000 0.193 265 E C 1.116 177.770 176.600 0.090 0.000 0.998 265 E CA 0.593 57.043 56.400 0.084 0.000 0.859 265 E CB 0.157 29.910 29.700 0.089 0.000 0.812 265 E HN 0.672 nan 8.360 nan 0.000 0.492 266 Q N 0.626 120.496 119.800 0.118 0.000 2.375 266 Q HA 0.466 4.804 4.340 -0.003 0.000 0.271 266 Q C -0.989 175.146 176.000 0.226 0.000 1.074 266 Q CA -0.459 55.430 55.803 0.143 0.000 0.808 266 Q CB 2.485 31.312 28.738 0.148 0.000 1.327 266 Q HN 0.039 nan 8.270 nan 0.000 0.441 267 L N 1.474 122.801 121.223 0.174 0.000 2.334 267 L HA 0.670 5.008 4.340 -0.003 0.000 0.275 267 L C -0.490 176.448 176.870 0.112 0.000 1.036 267 L CA -1.108 53.858 54.840 0.209 0.000 0.807 267 L CB 1.369 43.498 42.059 0.117 0.000 1.231 267 L HN 0.274 nan 8.230 nan 0.000 0.438 268 V N 0.688 120.651 119.914 0.082 0.000 2.555 268 V HA 0.450 4.568 4.120 -0.003 0.000 0.302 268 V C -0.335 175.630 176.094 -0.215 0.000 1.038 268 V CA -0.528 61.620 62.300 -0.253 0.000 0.887 268 V CB 1.882 33.332 31.823 -0.622 0.000 0.991 268 V HN 0.879 nan 8.190 nan 0.000 0.434 269 c N 3.505 121.892 118.600 -0.354 0.000 2.561 269 c HA 0.681 5.249 4.570 -0.003 0.000 0.319 269 c C -0.574 173.327 174.090 -0.314 0.000 1.198 269 c CA -0.999 55.243 56.329 -0.144 0.000 1.665 269 c CB 1.395 43.863 42.510 -0.071 0.000 2.258 269 c HN 0.868 nan 8.230 nan 0.000 0.493 270 W N 0.595 121.935 121.300 0.067 0.000 2.781 270 W HA 0.394 5.052 4.660 -0.003 0.000 0.345 270 W C -0.276 176.260 176.519 0.027 0.000 1.085 270 W CA -0.474 56.893 57.345 0.037 0.000 1.198 270 W CB 1.144 30.619 29.460 0.025 0.000 1.423 270 W HN 0.682 nan 8.180 nan 0.000 0.532 271 Q N 1.045 120.983 119.800 0.231 0.000 2.349 271 Q HA 0.205 4.543 4.340 -0.003 0.000 0.287 271 Q C 0.438 176.531 176.000 0.155 0.000 1.044 271 Q CA 0.126 56.015 55.803 0.144 0.000 0.918 271 Q CB 0.652 29.452 28.738 0.103 0.000 1.242 271 Q HN 0.410 nan 8.270 nan 0.000 0.405 272 A N 2.420 125.307 122.820 0.111 0.000 2.591 272 A HA 0.282 4.601 4.320 -0.003 0.000 0.244 272 A C 1.190 178.834 177.584 0.099 0.000 1.031 272 A CA 0.736 52.835 52.037 0.104 0.000 0.767 272 A CB -0.782 18.261 19.000 0.071 0.000 0.942 272 A HN 1.118 nan 8.150 nan 0.000 0.514 273 G N 1.982 110.849 108.800 0.112 0.000 2.176 273 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.252 273 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.252 273 G C 0.626 175.563 174.900 0.061 0.000 1.024 273 G CA 1.279 46.437 45.100 0.097 0.000 0.755 273 G HN 2.272 nan 8.290 nan 0.000 0.507 274 T N -3.744 110.828 114.554 0.031 0.000 3.058 274 T HA 0.343 4.691 4.350 -0.003 0.000 0.278 274 T C 0.865 175.418 174.700 -0.245 0.000 0.974 274 T CA 0.872 62.962 62.100 -0.017 0.000 0.893 274 T CB 0.422 69.341 68.868 0.085 0.000 1.138 274 T HN 0.445 nan 8.240 nan 0.000 0.529 275 T N 6.019 120.270 114.554 -0.505 0.000 2.778 275 T HA 0.183 4.531 4.350 -0.003 0.000 0.282 275 T C -2.305 171.729 174.700 -1.111 0.000 0.983 275 T CA -0.490 60.842 62.100 -1.281 0.000 1.193 275 T CB 0.579 68.408 68.868 -1.732 0.000 0.938 275 T HN 0.240 nan 8.240 nan 0.000 0.523 276 P HA 0.123 nan 4.420 nan 0.000 0.230 276 P C 0.265 177.432 177.300 -0.221 0.000 1.791 276 P CA -0.411 62.454 63.100 -0.392 0.000 1.020 276 P CB -0.298 31.267 31.700 -0.224 0.000 1.977 277 W N 2.217 123.462 121.300 -0.091 0.000 2.305 277 W HA -0.318 4.340 4.660 -0.003 0.000 0.308 277 W C 2.052 178.631 176.519 0.100 0.000 1.226 277 W CA 1.584 58.935 57.345 0.011 0.000 1.253 277 W CB -1.580 27.856 29.460 -0.041 0.000 1.146 277 W HN 0.301 nan 8.180 nan 0.000 0.507 278 N N 1.592 120.436 118.700 0.240 0.000 2.258 278 N HA -0.238 4.500 4.740 -0.003 0.000 0.187 278 N C 1.378 176.925 175.510 0.061 0.000 1.012 278 N CA 2.125 55.240 53.050 0.108 0.000 0.870 278 N CB -1.292 37.174 38.487 -0.035 0.000 0.977 278 N HN 0.467 nan 8.380 nan 0.000 0.434 279 I N -4.194 116.376 120.570 0.002 0.000 2.928 279 I HA 0.203 4.371 4.170 -0.003 0.000 0.266 279 I C -0.368 175.671 176.117 -0.130 0.000 1.234 279 I CA 0.044 61.276 61.300 -0.114 0.000 1.483 279 I CB -0.204 37.660 38.000 -0.227 0.000 1.097 279 I HN -0.168 nan 8.210 nan 0.000 0.455 280 F N 3.406 123.470 119.950 0.191 0.000 2.385 280 F HA 0.555 5.081 4.527 -0.003 0.000 0.336 280 F C -1.984 173.977 175.800 0.268 0.000 1.100 280 F CA -2.784 55.387 58.000 0.284 0.000 1.116 280 F CB 0.361 39.548 39.000 0.312 0.000 1.166 280 F HN -0.140 nan 8.300 nan 0.000 0.511 281 P HA 0.204 nan 4.420 nan 0.000 0.276 281 P C -0.782 176.749 177.300 0.384 0.000 1.244 281 P CA -0.322 62.977 63.100 0.332 0.000 0.801 281 P CB 1.366 33.209 31.700 0.239 0.000 1.006 282 V N -0.444 119.620 119.914 0.251 0.000 2.834 282 V HA 0.483 4.601 4.120 -0.003 0.000 0.301 282 V C 0.063 176.259 176.094 0.170 0.000 1.066 282 V CA -0.473 61.964 62.300 0.227 0.000 1.052 282 V CB 0.284 32.190 31.823 0.139 0.000 1.021 282 V HN 0.298 nan 8.190 nan 0.000 0.480 283 I N 2.906 123.567 120.570 0.153 0.000 2.436 283 I HA 0.473 4.641 4.170 -0.003 0.000 0.289 283 I C -0.088 176.036 176.117 0.012 0.000 1.010 283 I CA -0.133 61.198 61.300 0.051 0.000 1.098 283 I CB 2.083 40.078 38.000 -0.008 0.000 1.266 283 I HN 0.708 nan 8.210 nan 0.000 0.434 284 S N 6.952 122.631 115.700 -0.035 0.000 2.478 284 S HA 0.636 5.104 4.470 -0.003 0.000 0.312 284 S C -0.477 174.046 174.600 -0.129 0.000 1.094 284 S CA -0.625 57.515 58.200 -0.101 0.000 1.081 284 S CB 1.277 64.409 63.200 -0.114 0.000 1.007 284 S HN 0.343 nan 8.310 nan 0.000 0.475 285 L N 3.644 124.732 121.223 -0.226 0.000 2.305 285 L HA 0.491 4.829 4.340 -0.003 0.000 0.284 285 L C -1.247 175.405 176.870 -0.364 0.000 1.013 285 L CA -0.821 53.862 54.840 -0.261 0.000 0.819 285 L CB 0.628 42.508 42.059 -0.298 0.000 1.227 285 L HN 0.599 nan 8.230 nan 0.000 0.417 286 Y N 3.859 123.896 120.300 -0.438 0.000 2.313 286 Y HA 0.471 5.019 4.550 -0.003 0.000 0.332 286 Y C 0.176 175.780 175.900 -0.493 0.000 1.071 286 Y CA -0.314 57.500 58.100 -0.477 0.000 1.169 286 Y CB 1.047 39.279 38.460 -0.380 0.000 1.192 286 Y HN 0.362 nan 8.280 nan 0.000 0.487 287 L N 4.304 125.153 121.223 -0.624 0.000 2.334 287 L HA 0.479 4.817 4.340 -0.003 0.000 0.273 287 L C 0.101 176.755 176.870 -0.361 0.000 1.013 287 L CA -1.140 53.365 54.840 -0.558 0.000 0.816 287 L CB 1.701 43.251 42.059 -0.848 0.000 1.278 287 L HN 0.616 nan 8.230 nan 0.000 0.431 288 M N 1.671 121.206 119.600 -0.107 0.000 2.261 288 M HA 0.154 4.632 4.480 -0.003 0.000 0.350 288 M C 0.504 176.897 176.300 0.155 0.000 1.343 288 M CA 0.453 55.774 55.300 0.036 0.000 1.003 288 M CB 0.561 33.204 32.600 0.071 0.000 1.848 288 M HN 0.727 nan 8.290 nan 0.000 0.456 289 G N 3.389 112.334 108.800 0.242 0.000 2.525 289 G HA2 0.223 4.182 3.960 -0.003 0.000 0.287 289 G HA3 0.223 4.182 3.960 -0.003 0.000 0.287 289 G C 0.015 175.077 174.900 0.270 0.000 1.350 289 G CA -0.431 44.904 45.100 0.390 0.000 1.039 289 G HN 0.884 nan 8.290 nan 0.000 0.513 290 E N -1.633 118.718 120.200 0.252 0.000 2.442 290 E HA 0.099 4.447 4.350 -0.003 0.000 0.195 290 E C 0.139 176.808 176.600 0.115 0.000 1.030 290 E CA 0.084 56.580 56.400 0.160 0.000 0.869 290 E CB 0.670 30.445 29.700 0.125 0.000 0.857 290 E HN 0.044 nan 8.360 nan 0.000 0.505 291 V N 1.510 121.502 119.914 0.130 0.000 2.667 291 V HA 0.104 4.222 4.120 -0.003 0.000 0.308 291 V C 0.274 176.427 176.094 0.099 0.000 1.048 291 V CA -0.709 61.650 62.300 0.097 0.000 0.928 291 V CB 1.912 33.789 31.823 0.090 0.000 1.004 291 V HN 0.041 nan 8.190 nan 0.000 0.444 292 T N 5.011 119.609 114.554 0.074 0.000 2.867 292 T HA -0.047 4.301 4.350 -0.003 0.000 0.290 292 T C 0.961 175.707 174.700 0.077 0.000 1.025 292 T CA 0.789 62.929 62.100 0.068 0.000 1.146 292 T CB -0.340 68.558 68.868 0.050 0.000 1.024 292 T HN 0.867 nan 8.240 nan 0.000 0.519 293 N N 0.259 119.005 118.700 0.076 0.000 2.732 293 N HA -0.164 4.574 4.740 -0.003 0.000 0.250 293 N C -0.014 175.560 175.510 0.107 0.000 1.097 293 N CA 1.037 54.135 53.050 0.080 0.000 0.812 293 N CB -0.564 37.961 38.487 0.064 0.000 1.148 293 N HN 0.773 nan 8.380 nan 0.000 0.572 294 Q N 1.134 121.013 119.800 0.132 0.000 2.293 294 Q HA 0.517 4.855 4.340 -0.003 0.000 0.261 294 Q C -0.295 175.836 176.000 0.218 0.000 0.960 294 Q CA -0.165 55.745 55.803 0.178 0.000 0.882 294 Q CB 1.494 30.345 28.738 0.188 0.000 1.275 294 Q HN 0.334 nan 8.270 nan 0.000 0.445 295 S N 3.016 118.870 115.700 0.256 0.000 2.709 295 S HA 0.876 5.344 4.470 -0.003 0.000 0.302 295 S C -0.595 174.206 174.600 0.334 0.000 1.127 295 S CA -0.699 57.651 58.200 0.250 0.000 0.905 295 S CB 1.270 64.587 63.200 0.194 0.000 1.151 295 S HN 0.565 nan 8.310 nan 0.000 0.510 296 F N -1.341 118.631 119.950 0.036 0.000 2.650 296 F HA 0.867 5.393 4.527 -0.003 0.000 0.320 296 F C -0.671 174.910 175.800 -0.365 0.000 1.091 296 F CA -1.340 56.533 58.000 -0.212 0.000 0.962 296 F CB 1.423 40.065 39.000 -0.597 0.000 1.363 296 F HN 0.933 nan 8.300 nan 0.000 0.482 297 R N 2.079 122.299 120.500 -0.467 0.000 2.686 297 R HA 0.805 5.143 4.340 -0.003 0.000 0.286 297 R C -1.514 174.484 176.300 -0.504 0.000 0.969 297 R CA -0.876 54.721 56.100 -0.838 0.000 0.898 297 R CB 2.356 31.764 30.300 -1.486 0.000 1.183 297 R HN 0.998 nan 8.270 nan 0.000 0.456 298 I N -0.512 119.723 120.570 -0.559 0.000 2.412 298 I HA 0.536 4.705 4.170 -0.003 0.000 0.296 298 I C -1.011 174.992 176.117 -0.190 0.000 0.987 298 I CA -0.682 60.346 61.300 -0.453 0.000 1.180 298 I CB 2.454 39.890 38.000 -0.939 0.000 1.340 298 I HN 0.517 nan 8.210 nan 0.000 0.455 299 T N 7.400 121.993 114.554 0.065 0.000 2.840 299 T HA 0.604 4.952 4.350 -0.003 0.000 0.287 299 T C -0.191 174.615 174.700 0.176 0.000 0.991 299 T CA -0.428 61.718 62.100 0.078 0.000 0.964 299 T CB 1.320 70.196 68.868 0.013 0.000 0.954 299 T HN 0.646 nan 8.240 nan 0.000 0.438 300 I N 1.023 121.678 120.570 0.142 0.000 2.648 300 I HA 0.740 4.908 4.170 -0.003 0.000 0.304 300 I C -0.854 175.340 176.117 0.129 0.000 1.009 300 I CA -1.315 60.043 61.300 0.096 0.000 1.114 300 I CB 1.224 39.306 38.000 0.137 0.000 1.293 300 I HN 0.415 nan 8.210 nan 0.000 0.449 301 L N 3.403 124.647 121.223 0.034 0.000 2.365 301 L HA 0.534 4.872 4.340 -0.003 0.000 0.267 301 L C -1.487 175.243 176.870 -0.234 0.000 1.033 301 L CA -1.753 53.083 54.840 -0.007 0.000 0.802 301 L CB 1.013 43.025 42.059 -0.078 0.000 1.267 301 L HN 0.422 nan 8.230 nan 0.000 0.457 302 P HA -0.184 nan 4.420 nan 0.000 0.219 302 P C 0.965 177.907 177.300 -0.598 0.000 1.146 302 P CA 1.240 63.775 63.100 -0.942 0.000 0.808 302 P CB 0.235 31.783 31.700 -0.254 0.000 0.779 303 Q N -0.539 118.882 119.800 -0.632 0.000 2.297 303 Q HA -0.180 4.159 4.340 -0.003 0.000 0.208 303 Q C 2.259 178.054 176.000 -0.342 0.000 0.981 303 Q CA 1.530 56.859 55.803 -0.789 0.000 0.876 303 Q CB -0.523 27.663 28.738 -0.920 0.000 0.921 303 Q HN 0.330 nan 8.270 nan 0.000 0.446 304 Q N -1.625 118.020 119.800 -0.258 0.000 2.134 304 Q HA -0.044 4.295 4.340 -0.003 0.000 0.195 304 Q C 1.300 177.287 176.000 -0.023 0.000 0.958 304 Q CA 1.043 56.787 55.803 -0.099 0.000 0.840 304 Q CB 0.024 28.731 28.738 -0.052 0.000 0.918 304 Q HN 0.693 nan 8.270 nan 0.000 0.467 305 Y N -1.450 118.829 120.300 -0.034 0.000 2.482 305 Y HA 0.400 4.949 4.550 -0.003 0.000 0.270 305 Y C -0.260 175.591 175.900 -0.081 0.000 1.152 305 Y CA -0.351 57.699 58.100 -0.083 0.000 1.292 305 Y CB -0.054 38.336 38.460 -0.117 0.000 1.070 305 Y HN -0.179 nan 8.280 nan 0.000 0.528 306 L N 3.278 124.433 121.223 -0.113 0.000 2.276 306 L HA 0.502 4.840 4.340 -0.003 0.000 0.286 306 L C -0.264 176.751 176.870 0.242 0.000 1.024 306 L CA -0.530 54.343 54.840 0.055 0.000 0.826 306 L CB 1.167 43.146 42.059 -0.134 0.000 1.211 306 L HN 0.046 nan 8.230 nan 0.000 0.422 307 R N 4.263 124.931 120.500 0.280 0.000 2.346 307 R HA 0.428 4.766 4.340 -0.003 0.000 0.311 307 R C -2.401 174.081 176.300 0.304 0.000 0.983 307 R CA -1.771 54.489 56.100 0.266 0.000 0.880 307 R CB 1.428 31.810 30.300 0.137 0.000 1.100 307 R HN 0.295 nan 8.270 nan 0.000 0.453 308 P HA 0.073 nan 4.420 nan 0.000 0.275 308 P C -0.369 176.893 177.300 -0.063 0.000 1.227 308 P CA -0.153 62.873 63.100 -0.123 0.000 0.781 308 P CB 1.032 32.661 31.700 -0.117 0.000 0.906 316 Q N 0.629 120.436 119.800 0.012 0.000 2.466 316 Q HA 0.163 4.501 4.340 -0.003 0.000 0.210 316 Q C -0.761 175.259 176.000 0.034 0.000 0.961 316 Q CA 0.603 56.420 55.803 0.023 0.000 0.953 316 Q CB -0.160 28.591 28.738 0.022 0.000 1.011 316 Q HN 0.415 nan 8.270 nan 0.000 0.516 317 D N 0.877 121.291 120.400 0.023 0.000 2.408 317 D HA 0.154 4.792 4.640 -0.003 0.000 0.243 317 D C -1.060 175.252 176.300 0.021 0.000 1.075 317 D CA -0.340 53.678 54.000 0.030 0.000 0.832 317 D CB 1.615 42.418 40.800 0.005 0.000 1.162 317 D HN -0.087 nan 8.370 nan 0.000 0.515 318 D N 1.733 122.174 120.400 0.069 0.000 2.456 318 D HA 0.172 4.810 4.640 -0.003 0.000 0.219 318 D C -0.212 176.042 176.300 -0.077 0.000 1.126 318 D CA -0.142 53.855 54.000 -0.005 0.000 0.890 318 D CB 0.470 41.359 40.800 0.147 0.000 1.025 318 D HN 0.191 nan 8.370 nan 0.000 0.511 319 c N 2.944 121.418 118.600 -0.210 0.000 2.388 319 c HA 0.435 5.003 4.570 -0.003 0.000 0.362 319 c C -0.113 173.788 174.090 -0.316 0.000 1.266 319 c CA -0.605 55.643 56.329 -0.135 0.000 2.028 319 c CB -0.885 41.586 42.510 -0.064 0.000 2.440 319 c HN 0.471 nan 8.230 nan 0.000 0.547 320 Y N 1.017 121.444 120.300 0.211 0.000 2.462 320 Y HA 0.503 5.051 4.550 -0.003 0.000 0.346 320 Y C 0.164 176.217 175.900 0.255 0.000 0.976 320 Y CA -0.680 57.564 58.100 0.240 0.000 1.044 320 Y CB 1.287 39.932 38.460 0.309 0.000 1.230 320 Y HN 0.539 nan 8.280 nan 0.000 0.455 321 K N 2.793 123.389 120.400 0.327 0.000 2.221 321 K HA 0.374 4.692 4.320 -0.003 0.000 0.258 321 K C -1.357 175.321 176.600 0.130 0.000 0.944 321 K CA -0.761 55.642 56.287 0.194 0.000 0.823 321 K CB 0.887 33.453 32.500 0.110 0.000 1.113 321 K HN 0.620 nan 8.250 nan 0.000 0.431 322 F N 3.571 123.340 119.950 -0.302 0.000 2.502 322 F HA 0.240 4.765 4.527 -0.003 0.000 0.371 322 F C 0.180 175.942 175.800 -0.063 0.000 1.083 322 F CA -0.087 57.723 58.000 -0.317 0.000 1.174 322 F CB 0.692 39.198 39.000 -0.822 0.000 1.096 322 F HN 0.622 nan 8.300 nan 0.000 0.545 323 A N 7.971 130.559 122.820 -0.386 0.000 2.708 323 A HA 0.409 4.727 4.320 -0.003 0.000 0.293 323 A C -0.019 177.365 177.584 -0.333 0.000 1.303 323 A CA -0.318 51.578 52.037 -0.236 0.000 0.949 323 A CB -0.955 18.007 19.000 -0.064 0.000 1.121 323 A HN 0.635 nan 8.150 nan 0.000 0.542 324 I N 1.548 121.707 120.570 -0.685 0.000 2.378 324 I HA 0.405 4.574 4.170 -0.003 0.000 0.291 324 I C 0.123 176.243 176.117 0.005 0.000 0.992 324 I CA -0.290 60.790 61.300 -0.367 0.000 1.154 324 I CB 1.996 39.709 38.000 -0.478 0.000 1.315 324 I HN 0.340 nan 8.210 nan 0.000 0.448 325 S N 4.493 120.186 115.700 -0.012 0.000 2.651 325 S HA 0.570 5.039 4.470 -0.003 0.000 0.279 325 S C -0.949 173.356 174.600 -0.492 0.000 1.148 325 S CA -1.031 57.007 58.200 -0.269 0.000 0.837 325 S CB 1.825 64.916 63.200 -0.181 0.000 1.138 325 S HN 0.623 nan 8.310 nan 0.000 0.478 326 Q N 0.215 119.521 119.800 -0.823 0.000 2.227 326 Q HA 0.754 5.092 4.340 -0.003 0.000 0.245 326 Q C -0.446 175.417 176.000 -0.227 0.000 0.926 326 Q CA -0.685 54.802 55.803 -0.526 0.000 0.895 326 Q CB 1.366 29.761 28.738 -0.571 0.000 1.230 326 Q HN 0.672 nan 8.270 nan 0.000 0.450 327 S N 0.162 115.792 115.700 -0.117 0.000 2.569 327 S HA 0.403 4.872 4.470 -0.003 0.000 0.280 327 S C -0.205 174.366 174.600 -0.049 0.000 1.111 327 S CA -0.206 57.948 58.200 -0.077 0.000 0.887 327 S CB 1.766 64.925 63.200 -0.069 0.000 1.095 327 S HN 0.773 nan 8.310 nan 0.000 0.476 328 S N 0.765 116.436 115.700 -0.048 0.000 2.539 328 S HA 0.142 4.610 4.470 -0.003 0.000 0.221 328 S C 0.813 175.364 174.600 -0.081 0.000 0.987 328 S CA 0.435 58.613 58.200 -0.037 0.000 0.929 328 S CB -0.236 62.955 63.200 -0.015 0.000 0.832 328 S HN 0.974 nan 8.310 nan 0.000 0.492 329 T N -1.688 112.803 114.554 -0.104 0.000 3.296 329 T HA 0.621 4.970 4.350 -0.003 0.000 0.285 329 T C 0.887 175.471 174.700 -0.192 0.000 1.014 329 T CA 0.085 62.096 62.100 -0.149 0.000 0.920 329 T CB -0.050 68.746 68.868 -0.121 0.000 1.143 329 T HN 1.211 nan 8.240 nan 0.000 0.522 330 G N 1.161 109.857 108.800 -0.173 0.000 2.660 330 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.247 330 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.247 330 G C -0.442 174.410 174.900 -0.081 0.000 1.328 330 G CA -0.637 44.375 45.100 -0.146 0.000 0.884 330 G HN 0.504 nan 8.290 nan 0.000 0.531 331 T N 0.223 114.751 114.554 -0.043 0.000 2.884 331 T HA 0.488 4.836 4.350 -0.003 0.000 0.298 331 T C 0.335 175.007 174.700 -0.047 0.000 0.998 331 T CA 0.180 62.269 62.100 -0.017 0.000 1.124 331 T CB 1.293 70.172 68.868 0.020 0.000 0.931 331 T HN 1.132 nan 8.240 nan 0.000 0.531 332 V N 5.264 125.157 119.914 -0.035 0.000 2.407 332 V HA 0.321 4.439 4.120 -0.003 0.000 0.291 332 V C -0.002 176.097 176.094 0.008 0.000 1.018 332 V CA -0.738 61.545 62.300 -0.029 0.000 0.842 332 V CB 1.374 33.170 31.823 -0.045 0.000 0.996 332 V HN 0.900 nan 8.190 nan 0.000 0.426 333 M N 4.652 124.275 119.600 0.038 0.000 2.497 333 M HA 0.407 4.885 4.480 -0.003 0.000 0.336 333 M C 0.944 177.300 176.300 0.094 0.000 1.378 333 M CA 0.148 55.490 55.300 0.070 0.000 1.375 333 M CB 0.524 33.182 32.600 0.097 0.000 1.337 333 M HN 0.787 nan 8.290 nan 0.000 0.461 334 G N 1.027 109.872 108.800 0.074 0.000 2.630 334 G HA2 0.531 4.490 3.960 -0.003 0.000 0.223 334 G HA3 0.531 4.490 3.960 -0.003 0.000 0.223 334 G C 0.858 175.818 174.900 0.100 0.000 1.434 334 G CA 0.003 45.150 45.100 0.078 0.000 1.057 334 G HN 0.670 nan 8.290 nan 0.000 0.570 335 A N -1.383 121.499 122.820 0.103 0.000 2.019 335 A HA 0.042 4.360 4.320 -0.003 0.000 0.219 335 A C 2.492 180.141 177.584 0.108 0.000 1.164 335 A CA 1.806 53.917 52.037 0.124 0.000 0.644 335 A CB -0.647 18.474 19.000 0.201 0.000 0.805 335 A HN 0.448 nan 8.150 nan 0.000 0.449 336 V N 0.358 120.327 119.914 0.092 0.000 2.324 336 V HA -0.279 3.839 4.120 -0.003 0.000 0.250 336 V C 2.404 178.556 176.094 0.097 0.000 1.060 336 V CA 1.934 64.283 62.300 0.081 0.000 1.042 336 V CB -0.571 31.289 31.823 0.062 0.000 0.650 336 V HN 0.534 nan 8.190 nan 0.000 0.450 337 I N -0.875 119.775 120.570 0.133 0.000 2.235 337 I HA -0.153 4.016 4.170 -0.003 0.000 0.241 337 I C 2.398 178.692 176.117 0.294 0.000 1.085 337 I CA 1.738 63.176 61.300 0.231 0.000 1.378 337 I CB -0.976 37.157 38.000 0.221 0.000 1.076 337 I HN 0.288 nan 8.210 nan 0.000 0.415 338 M N 0.074 119.806 119.600 0.219 0.000 2.279 338 M HA -0.186 4.292 4.480 -0.003 0.000 0.264 338 M C 1.863 178.209 176.300 0.076 0.000 1.062 338 M CA 1.454 56.868 55.300 0.190 0.000 1.099 338 M CB -0.483 32.180 32.600 0.104 0.000 1.394 338 M HN 0.229 nan 8.290 nan 0.000 0.426 339 E N -0.005 120.204 120.200 0.015 0.000 2.338 339 E HA -0.092 4.256 4.350 -0.003 0.000 0.197 339 E C 2.000 178.528 176.600 -0.120 0.000 1.007 339 E CA 0.748 57.130 56.400 -0.031 0.000 0.849 339 E CB -0.178 29.537 29.700 0.025 0.000 0.774 339 E HN 0.616 nan 8.360 nan 0.000 0.506 340 G N 0.119 108.709 108.800 -0.350 0.000 2.572 340 G HA2 -0.008 3.951 3.960 -0.003 0.000 0.216 340 G HA3 -0.008 3.951 3.960 -0.003 0.000 0.216 340 G C 0.251 174.523 174.900 -1.048 0.000 1.133 340 G CA 0.131 44.682 45.100 -0.915 0.000 0.791 340 G HN 0.029 nan 8.290 nan 0.000 0.538 341 F N -2.576 117.411 119.950 0.061 0.000 2.599 341 F HA 0.450 4.975 4.527 -0.003 0.000 0.311 341 F C -0.967 174.896 175.800 0.105 0.000 1.076 341 F CA -1.674 56.380 58.000 0.089 0.000 0.937 341 F CB 1.580 40.678 39.000 0.163 0.000 1.282 341 F HN -0.105 nan 8.300 nan 0.000 0.460 342 Y N 2.459 122.847 120.300 0.147 0.000 2.365 342 Y HA 0.615 5.163 4.550 -0.003 0.000 0.340 342 Y C -0.939 174.855 175.900 -0.177 0.000 1.016 342 Y CA -1.189 56.904 58.100 -0.012 0.000 1.196 342 Y CB 0.761 39.215 38.460 -0.010 0.000 1.167 342 Y HN 0.297 nan 8.280 nan 0.000 0.509 343 V N 7.606 127.203 119.914 -0.528 0.000 2.378 343 V HA 0.329 4.447 4.120 -0.003 0.000 0.288 343 V C -0.709 174.825 176.094 -0.933 0.000 1.016 343 V CA -1.018 60.791 62.300 -0.819 0.000 0.840 343 V CB 1.373 32.778 31.823 -0.696 0.000 0.994 343 V HN 0.550 nan 8.190 nan 0.000 0.431 344 V N 5.766 125.062 119.914 -1.030 0.000 2.350 344 V HA 0.396 4.514 4.120 -0.003 0.000 0.276 344 V C -0.329 175.281 176.094 -0.807 0.000 1.028 344 V CA -0.250 61.580 62.300 -0.784 0.000 0.860 344 V CB 0.930 32.405 31.823 -0.579 0.000 0.990 344 V HN 0.716 nan 8.190 nan 0.000 0.453 345 F N 2.990 122.438 119.950 -0.836 0.000 2.499 345 F HA 0.267 4.792 4.527 -0.003 0.000 0.353 345 F C 0.819 176.253 175.800 -0.610 0.000 1.196 345 F CA -0.434 57.002 58.000 -0.941 0.000 1.244 345 F CB 0.395 38.273 39.000 -1.870 0.000 1.577 345 F HN 0.436 nan 8.300 nan 0.000 0.614 346 D N 2.728 123.010 120.400 -0.197 0.000 2.517 346 D HA 0.102 4.740 4.640 -0.003 0.000 0.220 346 D C 1.406 177.722 176.300 0.028 0.000 1.158 346 D CA 0.055 54.012 54.000 -0.071 0.000 0.992 346 D CB 0.270 41.039 40.800 -0.050 0.000 1.058 346 D HN 0.417 nan 8.370 nan 0.000 0.516 347 R N 1.684 122.232 120.500 0.080 0.000 2.096 347 R HA -0.107 4.231 4.340 -0.003 0.000 0.235 347 R C 2.090 178.498 176.300 0.181 0.000 1.127 347 R CA 1.442 57.678 56.100 0.227 0.000 0.968 347 R CB -0.059 30.405 30.300 0.272 0.000 0.861 347 R HN 0.378 nan 8.270 nan 0.000 0.440 348 A N 1.099 123.996 122.820 0.128 0.000 1.940 348 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 348 A C 1.767 179.381 177.584 0.051 0.000 1.176 348 A CA 1.293 53.387 52.037 0.094 0.000 0.631 348 A CB -0.178 18.868 19.000 0.077 0.000 0.814 348 A HN 0.223 nan 8.150 nan 0.000 0.446 349 R N -1.668 118.843 120.500 0.018 0.000 2.468 349 R HA 0.206 4.545 4.340 -0.003 0.000 0.280 349 R C 0.007 176.309 176.300 0.003 0.000 0.963 349 R CA 0.230 56.317 56.100 -0.022 0.000 1.083 349 R CB 0.115 30.352 30.300 -0.104 0.000 1.200 349 R HN 0.478 nan 8.270 nan 0.000 0.541 350 K N 1.942 122.379 120.400 0.062 0.000 3.257 350 K HA -0.228 4.091 4.320 -0.003 0.000 0.270 350 K C -1.150 175.511 176.600 0.101 0.000 0.984 350 K CA 0.813 57.159 56.287 0.099 0.000 0.739 350 K CB -0.677 31.860 32.500 0.060 0.000 1.351 350 K HN 0.450 nan 8.250 nan 0.000 0.463 351 R N -0.209 120.349 120.500 0.096 0.000 2.710 351 R HA 0.626 4.964 4.340 -0.003 0.000 0.270 351 R C -0.984 175.374 176.300 0.096 0.000 1.021 351 R CA -1.156 55.015 56.100 0.119 0.000 0.889 351 R CB 1.125 31.474 30.300 0.082 0.000 1.243 351 R HN 0.071 nan 8.270 nan 0.000 0.464 352 I N 1.173 121.796 120.570 0.088 0.000 2.436 352 I HA 0.454 4.622 4.170 -0.003 0.000 0.289 352 I C 0.066 176.041 176.117 -0.237 0.000 1.010 352 I CA -0.828 60.335 61.300 -0.229 0.000 1.098 352 I CB 2.330 40.083 38.000 -0.412 0.000 1.266 352 I HN 0.873 nan 8.210 nan 0.000 0.434 353 G N 5.270 113.696 108.800 -0.624 0.000 2.389 353 G HA2 0.710 4.668 3.960 -0.003 0.000 0.328 353 G HA3 0.710 4.668 3.960 -0.003 0.000 0.328 353 G C -1.288 173.049 174.900 -0.938 0.000 1.133 353 G CA -0.222 44.238 45.100 -1.068 0.000 0.891 353 G HN 0.325 nan 8.290 nan 0.000 0.485 354 F N 0.510 120.098 119.950 -0.602 0.000 2.529 354 F HA 0.721 5.246 4.527 -0.003 0.000 0.320 354 F C 0.433 176.040 175.800 -0.322 0.000 1.118 354 F CA -0.542 57.204 58.000 -0.422 0.000 0.915 354 F CB 2.672 41.435 39.000 -0.396 0.000 1.161 354 F HN 0.710 nan 8.300 nan 0.000 0.445 355 A N 1.573 124.395 122.820 0.003 0.000 2.556 355 A HA 0.775 5.093 4.320 -0.003 0.000 0.294 355 A C -1.299 176.504 177.584 0.365 0.000 1.091 355 A CA -0.877 51.243 52.037 0.139 0.000 0.704 355 A CB 1.147 20.136 19.000 -0.019 0.000 1.300 355 A HN 0.455 nan 8.150 nan 0.000 0.406 356 V N 1.673 121.801 119.914 0.357 0.000 2.557 356 V HA 0.192 4.311 4.120 -0.003 0.000 0.301 356 V C 1.188 177.452 176.094 0.283 0.000 1.026 356 V CA 0.500 62.971 62.300 0.285 0.000 1.137 356 V CB 0.975 32.898 31.823 0.167 0.000 0.917 356 V HN 0.902 nan 8.190 nan 0.000 0.484 357 S N 4.149 119.979 115.700 0.215 0.000 2.548 357 S HA 0.386 4.854 4.470 -0.003 0.000 0.277 357 S C 1.308 176.054 174.600 0.243 0.000 1.315 357 S CA -0.161 58.178 58.200 0.232 0.000 1.050 357 S CB 1.256 64.556 63.200 0.167 0.000 0.918 357 S HN 1.000 nan 8.310 nan 0.000 0.497 358 A N 3.307 126.206 122.820 0.132 0.000 2.178 358 A HA -0.043 4.275 4.320 -0.003 0.000 0.218 358 A C 1.930 179.540 177.584 0.043 0.000 1.157 358 A CA 1.360 53.438 52.037 0.068 0.000 0.689 358 A CB -1.095 17.901 19.000 -0.008 0.000 0.787 358 A HN 1.255 nan 8.150 nan 0.000 0.465 359 c N -1.455 117.177 118.600 0.053 0.000 3.336 359 c HA 0.319 4.887 4.570 -0.003 0.000 0.291 359 c C 0.970 175.053 174.090 -0.012 0.000 1.363 359 c CA -0.096 56.234 56.329 0.001 0.000 1.737 359 c CB -1.630 40.880 42.510 -0.001 0.000 2.274 359 c HN 0.693 nan 8.230 nan 0.000 0.663 360 H N 1.272 120.337 119.070 -0.009 0.000 2.897 360 H HA 0.355 4.909 4.556 -0.003 0.000 0.347 360 H C -0.665 174.654 175.328 -0.014 0.000 1.068 360 H CA 0.352 56.373 56.048 -0.045 0.000 1.426 360 H CB 0.664 30.355 29.762 -0.118 0.000 1.410 360 H HN 0.192 nan 8.280 nan 0.000 0.597 361 V N 6.959 126.791 119.914 -0.137 0.000 2.508 361 V HA 0.138 4.256 4.120 -0.003 0.000 0.281 361 V C 0.726 176.668 176.094 -0.253 0.000 1.041 361 V CA 0.223 62.362 62.300 -0.268 0.000 1.016 361 V CB 0.012 31.705 31.823 -0.218 0.000 0.984 361 V HN 1.022 nan 8.190 nan 0.000 0.478 362 H N 2.790 121.633 119.070 -0.379 0.000 2.984 362 H HA 0.695 5.250 4.556 -0.003 0.000 0.277 362 H C -1.430 173.733 175.328 -0.275 0.000 1.502 362 H CA -0.884 54.978 56.048 -0.309 0.000 1.195 362 H CB 1.884 31.530 29.762 -0.194 0.000 1.866 362 H HN 0.607 nan 8.280 nan 0.000 0.594 363 D N -1.532 118.867 120.400 -0.002 0.000 2.727 363 D HA 0.098 4.736 4.640 -0.003 0.000 0.264 363 D C 0.873 177.207 176.300 0.056 0.000 1.101 363 D CA -0.498 53.492 54.000 -0.017 0.000 1.122 363 D CB 0.854 41.694 40.800 0.068 0.000 1.390 363 D HN 0.724 nan 8.370 nan 0.000 0.606 364 E N -0.833 119.273 120.200 -0.158 0.000 2.427 364 E HA -0.034 4.314 4.350 -0.003 0.000 0.196 364 E C 0.744 177.097 176.600 -0.412 0.000 1.028 364 E CA 0.626 56.820 56.400 -0.344 0.000 0.864 364 E CB -0.410 28.960 29.700 -0.550 0.000 0.813 364 E HN 0.458 nan 8.360 nan 0.000 0.514 365 F N 0.874 120.863 119.950 0.065 0.000 2.500 365 F HA 0.331 4.856 4.527 -0.003 0.000 0.285 365 F C 1.359 177.187 175.800 0.047 0.000 1.088 365 F CA -0.160 57.872 58.000 0.054 0.000 1.432 365 F CB 0.434 39.470 39.000 0.060 0.000 1.131 365 F HN -0.250 nan 8.300 nan 0.000 0.582 366 R N -0.644 119.992 120.500 0.226 0.000 2.795 366 R HA 0.595 4.934 4.340 -0.003 0.000 0.275 366 R C -0.938 175.406 176.300 0.073 0.000 0.981 366 R CA -0.590 55.590 56.100 0.133 0.000 0.917 366 R CB 2.193 32.577 30.300 0.139 0.000 1.202 366 R HN -0.152 nan 8.270 nan 0.000 0.469 367 T N -0.092 114.475 114.554 0.021 0.000 2.900 367 T HA 0.589 4.937 4.350 -0.003 0.000 0.303 367 T C -0.788 173.902 174.700 -0.017 0.000 1.142 367 T CA -0.446 61.647 62.100 -0.013 0.000 1.007 367 T CB 1.502 70.257 68.868 -0.188 0.000 1.156 367 T HN 0.689 nan 8.240 nan 0.000 0.490 368 A N 2.034 124.774 122.820 -0.134 0.000 2.547 368 A HA 0.639 4.957 4.320 -0.003 0.000 0.233 368 A C 0.509 178.002 177.584 -0.152 0.000 1.067 368 A CA 0.304 52.140 52.037 -0.335 0.000 0.763 368 A CB -0.501 17.941 19.000 -0.931 0.000 1.007 368 A HN 1.510 nan 8.150 nan 0.000 0.506 369 A N 0.786 123.634 122.820 0.047 0.000 2.515 369 A HA 0.649 4.967 4.320 -0.003 0.000 0.298 369 A C -1.093 176.575 177.584 0.140 0.000 1.059 369 A CA -0.433 51.656 52.037 0.085 0.000 0.698 369 A CB 1.623 20.640 19.000 0.029 0.000 1.289 369 A HN 1.388 nan 8.150 nan 0.000 0.404 370 V N 1.788 121.746 119.914 0.073 0.000 2.443 370 V HA 0.543 4.661 4.120 -0.003 0.000 0.293 370 V C -0.451 175.532 176.094 -0.185 0.000 1.021 370 V CA -0.292 61.968 62.300 -0.067 0.000 0.848 370 V CB 1.113 32.941 31.823 0.009 0.000 0.998 370 V HN 0.969 nan 8.190 nan 0.000 0.424 371 E N 2.240 122.240 120.200 -0.335 0.000 2.317 371 E HA 0.871 5.219 4.350 -0.003 0.000 0.270 371 E C 0.039 176.231 176.600 -0.680 0.000 0.885 371 E CA -0.520 55.663 56.400 -0.362 0.000 0.760 371 E CB 2.816 32.471 29.700 -0.075 0.000 1.227 371 E HN 0.916 nan 8.360 nan 0.000 0.434 372 G N 1.381 109.631 108.800 -0.915 0.000 2.340 372 G HA2 0.375 4.333 3.960 -0.003 0.000 0.299 372 G HA3 0.375 4.333 3.960 -0.003 0.000 0.299 372 G C -2.891 171.678 174.900 -0.553 0.000 1.291 372 G CA -0.766 43.655 45.100 -1.132 0.000 0.841 372 G HN 0.395 nan 8.290 nan 0.000 0.500 373 P HA 0.747 nan 4.420 nan 0.000 0.281 373 P C -1.400 175.551 177.300 -0.583 0.000 1.264 373 P CA -0.449 62.493 63.100 -0.264 0.000 0.824 373 P CB 1.186 32.966 31.700 0.133 0.000 1.092 374 F N -1.270 118.715 119.950 0.059 0.000 2.579 374 F HA 0.394 4.919 4.527 -0.003 0.000 0.324 374 F C 0.141 175.993 175.800 0.087 0.000 1.058 374 F CA -1.132 56.919 58.000 0.086 0.000 0.944 374 F CB 1.679 40.774 39.000 0.157 0.000 1.245 374 F HN -0.087 nan 8.300 nan 0.000 0.477 375 V N 1.393 121.458 119.914 0.251 0.000 2.383 375 V HA 0.458 4.576 4.120 -0.003 0.000 0.275 375 V C -0.506 175.664 176.094 0.127 0.000 1.036 375 V CA -0.235 62.157 62.300 0.153 0.000 0.889 375 V CB 1.062 32.947 31.823 0.104 0.000 0.985 375 V HN 0.805 nan 8.190 nan 0.000 0.459 376 T N 6.540 121.156 114.554 0.102 0.000 2.949 376 T HA 0.554 4.902 4.350 -0.003 0.000 0.300 376 T C -0.414 174.313 174.700 0.046 0.000 0.988 376 T CA -0.431 61.701 62.100 0.053 0.000 0.993 376 T CB 0.990 69.883 68.868 0.043 0.000 0.984 376 T HN 0.310 nan 8.240 nan 0.000 0.442 377 L N 2.351 123.591 121.223 0.028 0.000 2.399 377 L HA 0.457 4.795 4.340 -0.003 0.000 0.265 377 L C 0.381 177.263 176.870 0.021 0.000 1.089 377 L CA -0.651 54.205 54.840 0.026 0.000 0.802 377 L CB 0.368 42.438 42.059 0.019 0.000 1.180 377 L HN 0.643 nan 8.230 nan 0.000 0.454 378 D N 0.914 121.328 120.400 0.023 0.000 2.945 378 D HA -0.219 4.419 4.640 -0.003 0.000 0.225 378 D C 1.150 177.465 176.300 0.026 0.000 1.158 378 D CA 0.885 54.897 54.000 0.020 0.000 0.805 378 D CB -0.620 40.187 40.800 0.011 0.000 1.098 378 D HN 0.616 nan 8.370 nan 0.000 0.426 379 M N -0.541 119.080 119.600 0.035 0.000 2.279 379 M HA -0.194 4.284 4.480 -0.003 0.000 0.264 379 M C 2.089 178.418 176.300 0.048 0.000 1.062 379 M CA 1.541 56.867 55.300 0.043 0.000 1.099 379 M CB -0.080 32.552 32.600 0.053 0.000 1.394 379 M HN -0.022 nan 8.290 nan 0.000 0.426 380 E N 1.080 121.306 120.200 0.043 0.000 2.153 380 E HA -0.203 4.145 4.350 -0.003 0.000 0.194 380 E C 1.108 177.732 176.600 0.040 0.000 0.988 380 E CA 1.611 58.036 56.400 0.042 0.000 0.811 380 E CB -0.100 29.620 29.700 0.033 0.000 0.746 380 E HN 0.413 nan 8.360 nan 0.000 0.466 381 D N -1.256 119.164 120.400 0.033 0.000 2.265 381 D HA -0.151 4.487 4.640 -0.003 0.000 0.208 381 D C 1.409 177.737 176.300 0.046 0.000 0.977 381 D CA 1.135 55.153 54.000 0.031 0.000 0.871 381 D CB -0.086 40.725 40.800 0.018 0.000 0.925 381 D HN 0.308 nan 8.370 nan 0.000 0.485 382 c N 0.365 118.999 118.600 0.056 0.000 2.437 382 c HA 0.142 4.711 4.570 -0.003 0.000 0.283 382 c C 1.619 175.777 174.090 0.113 0.000 1.424 382 c CA 0.085 56.459 56.329 0.075 0.000 1.782 382 c CB -1.310 41.250 42.510 0.084 0.000 1.833 382 c HN 0.284 nan 8.230 nan 0.000 0.532 383 G N -1.408 107.460 108.800 0.113 0.000 2.444 383 G HA2 0.418 4.376 3.960 -0.003 0.000 0.268 383 G HA3 0.418 4.376 3.960 -0.003 0.000 0.268 383 G C -0.969 174.045 174.900 0.190 0.000 1.203 383 G CA -0.087 45.103 45.100 0.150 0.000 0.835 383 G HN 0.367 nan 8.290 nan 0.000 0.543 384 Y N 2.280 122.647 120.300 0.112 0.000 2.304 384 Y HA 0.330 4.879 4.550 -0.002 0.000 0.328 384 Y C 0.355 176.309 175.900 0.089 0.000 1.123 384 Y CA -0.811 57.365 58.100 0.128 0.000 1.218 384 Y CB 0.632 39.193 38.460 0.169 0.000 1.207 384 Y HN 0.473 nan 8.280 nan 0.000 0.495 385 N N 0.000 118.318 118.700 -0.637 0.000 1.763 385 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 385 N CA 0.000 52.704 53.050 -0.577 0.000 0.885 385 N CB 0.000 38.324 38.487 -0.272 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667