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 3k5d_1_C DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXXX GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNI 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 0.000 176.645 176.600 0.074 0.000 1.382 1 E CA 0.000 56.436 56.400 0.060 0.000 0.976 1 E CB 0.000 29.745 29.700 0.075 0.000 0.812 2 M N 1.109 120.748 119.600 0.065 0.000 2.492 2 M HA 0.202 4.682 4.480 -0.000 0.000 0.255 2 M C 0.388 176.712 176.300 0.041 0.000 1.139 2 M CA 0.181 55.525 55.300 0.073 0.000 1.096 2 M CB 1.105 33.755 32.600 0.084 0.000 1.360 2 M HN -0.155 nan 8.290 nan 0.000 0.480 3 V N 2.317 122.243 119.914 0.021 0.000 2.673 3 V HA -0.083 4.037 4.120 -0.000 0.000 0.303 3 V C 0.045 176.124 176.094 -0.025 0.000 1.046 3 V CA 0.356 62.657 62.300 0.002 0.000 1.126 3 V CB 0.205 32.022 31.823 -0.009 0.000 0.934 3 V HN 0.493 nan 8.190 nan 0.000 0.487 4 D N 3.037 123.424 120.400 -0.022 0.000 2.746 4 D HA -0.152 4.488 4.640 -0.000 0.000 0.241 4 D C 0.582 176.842 176.300 -0.067 0.000 1.140 4 D CA 1.199 55.175 54.000 -0.041 0.000 0.707 4 D CB -0.740 40.028 40.800 -0.054 0.000 1.034 4 D HN 0.940 nan 8.370 nan 0.000 0.423 5 N N -0.375 118.305 118.700 -0.033 0.000 2.177 5 N HA 0.073 4.812 4.740 -0.000 0.000 0.218 5 N C -0.002 175.501 175.510 -0.012 0.000 1.182 5 N CA -0.064 52.976 53.050 -0.017 0.000 0.882 5 N CB 0.272 38.793 38.487 0.056 0.000 1.052 5 N HN 0.322 nan 8.380 nan 0.000 0.519 6 L N 0.786 121.986 121.223 -0.038 0.000 2.322 6 L HA 0.557 4.897 4.340 -0.000 0.000 0.281 6 L C 0.183 176.966 176.870 -0.145 0.000 1.014 6 L CA -0.792 54.001 54.840 -0.078 0.000 0.815 6 L CB 1.853 43.908 42.059 -0.007 0.000 1.247 6 L HN -0.112 nan 8.230 nan 0.000 0.421 7 R N 1.176 121.412 120.500 -0.440 0.000 2.902 7 R HA 0.896 5.236 4.340 -0.000 0.000 0.258 7 R C -0.120 175.782 176.300 -0.663 0.000 1.071 7 R CA -0.577 55.217 56.100 -0.510 0.000 1.024 7 R CB 2.015 32.005 30.300 -0.516 0.000 1.184 7 R HN 0.828 nan 8.270 nan 0.000 0.492 8 G N 0.734 109.352 108.800 -0.303 0.000 2.422 8 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.607 8 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.607 8 G C -1.527 173.182 174.900 -0.319 0.000 1.270 8 G CA -0.565 44.434 45.100 -0.168 0.000 0.992 8 G HN 0.593 nan 8.290 nan 0.000 0.499 9 K N -1.720 118.447 120.400 -0.388 0.000 2.263 9 K HA 0.791 5.111 4.320 -0.000 0.000 0.249 9 K C 1.416 177.647 176.600 -0.615 0.000 1.076 9 K CA 0.286 56.313 56.287 -0.433 0.000 0.884 9 K CB 0.897 33.313 32.500 -0.140 0.000 1.394 9 K HN 1.385 nan 8.250 nan 0.000 0.476 10 S N -1.096 114.449 115.700 -0.260 0.000 2.453 10 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 10 S C 1.871 176.470 174.600 -0.003 0.000 1.005 10 S CA 0.841 59.028 58.200 -0.022 0.000 0.949 10 S CB -0.788 62.508 63.200 0.159 0.000 0.774 10 S HN 0.768 nan 8.310 nan 0.000 0.510 11 G N 0.923 109.712 108.800 -0.018 0.000 2.422 11 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.218 11 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.218 11 G C 1.350 176.266 174.900 0.026 0.000 1.140 11 G CA 0.435 45.543 45.100 0.013 0.000 0.775 11 G HN 0.624 nan 8.290 nan 0.000 0.545 12 Q N -0.553 119.262 119.800 0.024 0.000 2.118 12 Q HA 0.393 4.733 4.340 -0.000 0.000 0.219 12 Q C 0.596 176.722 176.000 0.210 0.000 0.794 12 Q CA 0.075 55.956 55.803 0.129 0.000 1.035 12 Q CB 1.677 30.487 28.738 0.120 0.000 1.177 12 Q HN 0.474 nan 8.270 nan 0.000 0.478 13 G N 0.871 109.680 108.800 0.015 0.000 2.730 13 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.686 13 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.686 13 G C -1.225 173.601 174.900 -0.125 0.000 1.343 13 G CA -0.920 44.161 45.100 -0.031 0.000 0.826 13 G HN 0.162 nan 8.290 nan 0.000 0.582 14 Y N 0.092 120.381 120.300 -0.019 0.000 2.342 14 Y HA 0.658 5.208 4.550 -0.000 0.000 0.334 14 Y C 0.758 176.632 175.900 -0.043 0.000 1.067 14 Y CA -0.290 57.780 58.100 -0.051 0.000 1.128 14 Y CB 1.570 39.984 38.460 -0.077 0.000 1.200 14 Y HN 0.768 nan 8.280 nan 0.000 0.464 15 Y N 0.129 120.474 120.300 0.074 0.000 2.562 15 Y HA 0.847 5.397 4.550 -0.000 0.000 0.343 15 Y C -1.389 174.541 175.900 0.050 0.000 1.025 15 Y CA -1.662 56.448 58.100 0.017 0.000 1.082 15 Y CB 0.993 39.497 38.460 0.073 0.000 1.264 15 Y HN 0.438 nan 8.280 nan 0.000 0.478 16 V N 1.326 121.350 119.914 0.184 0.000 2.960 16 V HA 0.416 4.536 4.120 -0.000 0.000 0.315 16 V C -0.867 175.331 176.094 0.173 0.000 1.087 16 V CA -0.902 61.467 62.300 0.114 0.000 0.982 16 V CB 1.893 33.729 31.823 0.022 0.000 1.039 16 V HN 0.990 nan 8.190 nan 0.000 0.437 17 E N 4.448 124.740 120.200 0.153 0.000 2.283 17 E HA 0.579 4.929 4.350 -0.000 0.000 0.278 17 E C -1.006 175.619 176.600 0.042 0.000 1.027 17 E CA -0.419 56.057 56.400 0.126 0.000 0.843 17 E CB 1.178 30.961 29.700 0.138 0.000 1.062 17 E HN 0.686 nan 8.360 nan 0.000 0.401 18 M N 1.781 121.396 119.600 0.025 0.000 2.618 18 M HA 0.333 4.813 4.480 -0.000 0.000 0.281 18 M C -0.885 175.414 176.300 -0.001 0.000 1.267 18 M CA -0.939 54.351 55.300 -0.015 0.000 0.845 18 M CB 2.565 35.131 32.600 -0.057 0.000 1.732 18 M HN 0.571 nan 8.290 nan 0.000 0.461 19 T N -0.336 114.214 114.554 -0.005 0.000 2.876 19 T HA 0.840 5.190 4.350 -0.000 0.000 0.289 19 T C -0.714 173.991 174.700 0.009 0.000 1.014 19 T CA -0.801 61.300 62.100 0.002 0.000 0.986 19 T CB 1.586 70.454 68.868 0.001 0.000 1.021 19 T HN 0.707 nan 8.240 nan 0.000 0.458 20 V N -1.145 118.761 119.914 -0.012 0.000 2.876 20 V HA 1.013 5.133 4.120 -0.000 0.000 0.312 20 V C 0.424 176.545 176.094 0.045 0.000 1.085 20 V CA 0.047 62.328 62.300 -0.031 0.000 0.945 20 V CB 0.740 32.410 31.823 -0.255 0.000 1.017 20 V HN 2.046 nan 8.190 nan 0.000 0.428 21 G N 2.652 111.517 108.800 0.108 0.000 2.710 21 G HA2 0.194 4.154 3.960 -0.000 0.000 0.668 21 G HA3 0.194 4.154 3.960 -0.000 0.000 0.668 21 G C -0.466 174.502 174.900 0.113 0.000 1.320 21 G CA -0.325 44.880 45.100 0.175 0.000 0.860 21 G HN 1.892 nan 8.290 nan 0.000 0.538 22 S N 2.213 117.978 115.700 0.107 0.000 2.733 22 S HA 0.707 5.177 4.470 -0.000 0.000 0.294 22 S C -2.280 172.355 174.600 0.058 0.000 1.149 22 S CA -0.652 57.590 58.200 0.070 0.000 1.034 22 S CB 2.726 65.965 63.200 0.064 0.000 1.015 22 S HN 0.820 nan 8.310 nan 0.000 0.486 23 P HA 0.274 nan 4.420 nan 0.000 0.272 23 P C -2.893 174.432 177.300 0.042 0.000 1.230 23 P CA -1.523 61.597 63.100 0.034 0.000 0.788 23 P CB -0.865 30.847 31.700 0.021 0.000 0.949 24 P HA 0.073 nan 4.420 nan 0.000 0.264 24 P C -0.409 176.909 177.300 0.030 0.000 1.193 24 P CA 0.678 63.798 63.100 0.033 0.000 0.763 24 P CB 0.147 31.858 31.700 0.018 0.000 0.810 25 Q N 1.558 121.382 119.800 0.040 0.000 2.290 25 Q HA 0.313 4.653 4.340 -0.000 0.000 0.259 25 Q C -0.246 175.763 176.000 0.015 0.000 0.941 25 Q CA -0.451 55.372 55.803 0.032 0.000 0.912 25 Q CB 1.192 29.975 28.738 0.076 0.000 1.244 25 Q HN 0.352 nan 8.270 nan 0.000 0.441 26 T N 3.664 118.222 114.554 0.007 0.000 2.817 26 T HA 0.531 4.881 4.350 -0.000 0.000 0.293 26 T C -0.250 174.459 174.700 0.015 0.000 0.964 26 T CA -0.178 61.927 62.100 0.009 0.000 1.085 26 T CB 0.294 69.168 68.868 0.009 0.000 0.921 26 T HN 0.330 nan 8.240 nan 0.000 0.502 27 L N 3.160 124.399 121.223 0.027 0.000 2.466 27 L HA 0.441 4.781 4.340 -0.000 0.000 0.258 27 L C -0.144 176.765 176.870 0.065 0.000 0.973 27 L CA -0.943 53.919 54.840 0.037 0.000 0.826 27 L CB 2.320 44.400 42.059 0.034 0.000 1.372 27 L HN 0.561 nan 8.230 nan 0.000 0.409 28 N N 2.605 121.343 118.700 0.063 0.000 2.414 28 N HA 0.444 5.184 4.740 -0.000 0.000 0.256 28 N C -1.110 174.485 175.510 0.142 0.000 1.029 28 N CA -0.589 52.519 53.050 0.097 0.000 0.948 28 N CB 1.175 39.601 38.487 -0.101 0.000 1.102 28 N HN 0.216 nan 8.380 nan 0.000 0.496 29 I N 3.161 123.827 120.570 0.160 0.000 2.404 29 I HA 0.245 4.415 4.170 -0.000 0.000 0.293 29 I C 0.208 176.347 176.117 0.037 0.000 0.992 29 I CA -0.790 60.578 61.300 0.115 0.000 1.149 29 I CB 1.367 39.416 38.000 0.081 0.000 1.315 29 I HN 0.432 nan 8.210 nan 0.000 0.446 30 L N 7.008 128.129 121.223 -0.170 0.000 2.416 30 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 30 L C -0.349 176.372 176.870 -0.248 0.000 1.161 30 L CA -0.051 54.539 54.840 -0.416 0.000 0.845 30 L CB 1.005 42.356 42.059 -1.180 0.000 1.119 30 L HN 0.327 nan 8.230 nan 0.000 0.464 31 V N 4.570 124.378 119.914 -0.175 0.000 2.368 31 V HA 0.233 4.353 4.120 -0.000 0.000 0.266 31 V C -0.605 175.400 176.094 -0.148 0.000 1.045 31 V CA -0.212 61.993 62.300 -0.157 0.000 0.899 31 V CB 0.992 32.740 31.823 -0.124 0.000 1.006 31 V HN 0.750 nan 8.190 nan 0.000 0.470 32 D N 2.999 123.312 120.400 -0.145 0.000 2.469 32 D HA 0.289 4.929 4.640 -0.000 0.000 0.251 32 D C 0.999 177.268 176.300 -0.053 0.000 1.173 32 D CA -0.271 53.676 54.000 -0.088 0.000 0.882 32 D CB 1.709 42.465 40.800 -0.073 0.000 1.129 32 D HN 0.559 nan 8.370 nan 0.000 0.549 33 T N 0.010 114.544 114.554 -0.034 0.000 3.169 33 T HA 0.220 4.570 4.350 -0.000 0.000 0.250 33 T C 1.386 176.206 174.700 0.199 0.000 1.111 33 T CA 0.044 62.162 62.100 0.031 0.000 1.010 33 T CB 0.356 69.146 68.868 -0.130 0.000 0.984 33 T HN 0.304 nan 8.240 nan 0.000 0.537 34 G N 0.792 109.685 108.800 0.155 0.000 3.192 34 G HA2 0.432 4.392 3.960 -0.000 0.000 0.239 34 G HA3 0.432 4.392 3.960 -0.000 0.000 0.239 34 G C 0.342 175.363 174.900 0.201 0.000 1.084 34 G CA 0.143 45.385 45.100 0.236 0.000 0.784 34 G HN 0.720 nan 8.290 nan 0.000 0.540 35 S N -1.645 114.131 115.700 0.127 0.000 2.732 35 S HA 0.703 5.173 4.470 -0.000 0.000 0.293 35 S C 0.003 174.632 174.600 0.049 0.000 1.159 35 S CA -0.246 58.021 58.200 0.111 0.000 0.847 35 S CB 1.932 65.324 63.200 0.320 0.000 1.169 35 S HN -0.080 nan 8.310 nan 0.000 0.501 36 S N 0.126 115.862 115.700 0.060 0.000 2.960 36 S HA 0.385 4.855 4.470 -0.000 0.000 0.256 36 S C -0.779 173.905 174.600 0.140 0.000 1.017 36 S CA -0.459 57.778 58.200 0.061 0.000 1.144 36 S CB -0.349 62.857 63.200 0.010 0.000 1.109 36 S HN 0.694 nan 8.310 nan 0.000 0.638 37 N N 1.330 120.155 118.700 0.209 0.000 2.392 37 N HA 0.442 5.182 4.740 -0.000 0.000 0.283 37 N C -1.311 174.416 175.510 0.362 0.000 1.003 37 N CA -0.415 52.811 53.050 0.293 0.000 0.892 37 N CB 1.126 39.824 38.487 0.350 0.000 1.193 37 N HN 0.292 nan 8.380 nan 0.000 0.487 38 F N 2.579 122.617 119.950 0.148 0.000 2.390 38 F HA 0.642 5.169 4.527 -0.000 0.000 0.361 38 F C -0.351 175.463 175.800 0.023 0.000 1.124 38 F CA -0.638 57.401 58.000 0.065 0.000 1.149 38 F CB 0.282 39.319 39.000 0.062 0.000 1.160 38 F HN 0.445 nan 8.300 nan 0.000 0.501 39 A N 6.032 128.694 122.820 -0.263 0.000 2.449 39 A HA 0.747 5.066 4.320 -0.000 0.000 0.302 39 A C -1.386 175.933 177.584 -0.441 0.000 1.048 39 A CA -0.531 51.182 52.037 -0.540 0.000 0.708 39 A CB 1.682 20.112 19.000 -0.949 0.000 1.274 39 A HN 0.919 nan 8.150 nan 0.000 0.410 40 V N -0.578 119.105 119.914 -0.386 0.000 2.962 40 V HA 0.933 5.053 4.120 -0.000 0.000 0.313 40 V C 0.428 176.533 176.094 0.018 0.000 1.099 40 V CA -0.308 61.916 62.300 -0.126 0.000 0.971 40 V CB 1.331 33.045 31.823 -0.181 0.000 1.028 40 V HN 1.672 nan 8.190 nan 0.000 0.430 41 G N 1.282 110.177 108.800 0.158 0.000 2.313 41 G HA2 0.500 4.460 3.960 -0.000 0.000 0.250 41 G HA3 0.500 4.460 3.960 -0.000 0.000 0.250 41 G C 0.549 175.527 174.900 0.130 0.000 1.281 41 G CA 0.170 45.350 45.100 0.134 0.000 0.917 41 G HN 1.839 nan 8.290 nan 0.000 0.501 42 A N 1.602 124.456 122.820 0.057 0.000 2.538 42 A HA 0.781 5.101 4.320 -0.000 0.000 0.269 42 A C 0.849 178.373 177.584 -0.100 0.000 1.231 42 A CA 0.747 52.821 52.037 0.061 0.000 0.948 42 A CB 0.150 19.150 19.000 -0.000 0.000 1.110 42 A HN 1.814 nan 8.150 nan 0.000 0.529 43 A N 0.359 122.938 122.820 -0.402 0.000 2.604 43 A HA 0.732 5.052 4.320 -0.000 0.000 0.295 43 A C -3.207 173.792 177.584 -0.976 0.000 1.067 43 A CA -1.429 50.207 52.037 -0.668 0.000 0.683 43 A CB 0.814 19.656 19.000 -0.263 0.000 1.281 43 A HN 0.027 nan 8.150 nan 0.000 0.407 44 P HA 0.213 nan 4.420 nan 0.000 0.269 44 P C -0.841 176.320 177.300 -0.232 0.000 1.211 44 P CA 0.665 63.444 63.100 -0.535 0.000 0.781 44 P CB 0.344 31.903 31.700 -0.236 0.000 0.877 45 H N 1.144 120.059 119.070 -0.258 0.000 3.121 45 H HA 0.180 4.735 4.556 -0.000 0.000 0.337 45 H C -2.286 172.918 175.328 -0.205 0.000 1.198 45 H CA -1.282 54.631 56.048 -0.224 0.000 1.274 45 H CB 1.489 31.106 29.762 -0.240 0.000 1.954 45 H HN 0.054 nan 8.280 nan 0.000 0.531 46 P HA -0.057 nan 4.420 nan 0.000 0.217 46 P C 0.985 178.420 177.300 0.224 0.000 1.148 46 P CA 1.453 64.469 63.100 -0.139 0.000 0.828 46 P CB 0.004 31.432 31.700 -0.453 0.000 0.783 47 F N -2.185 117.919 119.950 0.256 0.000 2.695 47 F HA 0.198 4.725 4.527 -0.000 0.000 0.303 47 F C 0.832 176.360 175.800 -0.455 0.000 1.091 47 F CA -0.646 57.276 58.000 -0.130 0.000 1.300 47 F CB 0.336 39.262 39.000 -0.123 0.000 1.071 47 F HN -0.228 nan 8.300 nan 0.000 0.578 48 L N 0.746 121.832 121.223 -0.227 0.000 2.282 48 L HA 0.274 4.614 4.340 -0.000 0.000 0.288 48 L C 1.083 177.817 176.870 -0.225 0.000 1.033 48 L CA -0.664 53.945 54.840 -0.386 0.000 0.807 48 L CB 1.067 42.892 42.059 -0.390 0.000 1.209 48 L HN 0.104 nan 8.230 nan 0.000 0.423 49 H N 3.083 122.101 119.070 -0.087 0.000 2.343 49 H HA 0.074 4.630 4.556 0.000 0.000 0.303 49 H C 0.514 175.836 175.328 -0.010 0.000 1.068 49 H CA 0.835 56.857 56.048 -0.043 0.000 1.359 49 H CB 0.311 30.031 29.762 -0.071 0.000 1.402 49 H HN 0.568 nan 8.280 nan 0.000 0.515 50 R N -0.628 119.932 120.500 0.100 0.000 2.905 50 R HA 0.494 4.834 4.340 -0.000 0.000 0.260 50 R C -1.409 174.950 176.300 0.098 0.000 1.086 50 R CA -0.943 55.171 56.100 0.024 0.000 0.978 50 R CB 1.989 32.271 30.300 -0.030 0.000 1.215 50 R HN 0.104 nan 8.270 nan 0.000 0.480 51 Y N -3.125 117.159 120.300 -0.027 0.000 2.713 51 Y HA 0.403 4.953 4.550 0.000 0.000 0.335 51 Y C -1.686 174.251 175.900 0.061 0.000 1.222 51 Y CA -1.730 56.362 58.100 -0.015 0.000 1.061 51 Y CB 0.483 38.910 38.460 -0.054 0.000 1.314 51 Y HN 0.582 nan 8.280 nan 0.000 0.453 52 Y N 2.786 123.153 120.300 0.111 0.000 2.544 52 Y HA 0.331 4.881 4.550 -0.000 0.000 0.330 52 Y C -0.532 175.391 175.900 0.039 0.000 1.136 52 Y CA -0.615 57.491 58.100 0.010 0.000 1.417 52 Y CB 0.856 39.300 38.460 -0.026 0.000 1.229 52 Y HN 0.692 nan 8.280 nan 0.000 0.532 53 Q N 7.116 126.797 119.800 -0.200 0.000 2.508 53 Q HA 0.291 4.631 4.340 -0.000 0.000 0.247 53 Q C 0.817 176.478 176.000 -0.565 0.000 1.047 53 Q CA -0.459 55.148 55.803 -0.327 0.000 0.783 53 Q CB 1.081 29.706 28.738 -0.189 0.000 1.172 53 Q HN 0.788 nan 8.270 nan 0.000 0.515 54 R N 0.846 120.797 120.500 -0.915 0.000 2.159 54 R HA -0.230 4.109 4.340 -0.000 0.000 0.237 54 R C 1.663 177.707 176.300 -0.427 0.000 1.131 54 R CA 1.711 57.228 56.100 -0.971 0.000 0.982 54 R CB 0.027 29.449 30.300 -1.463 0.000 0.868 54 R HN 0.607 nan 8.270 nan 0.000 0.453 55 Q N 0.311 119.940 119.800 -0.285 0.000 2.364 55 Q HA -0.093 4.247 4.340 -0.000 0.000 0.209 55 Q C 1.211 177.167 176.000 -0.073 0.000 0.977 55 Q CA 1.099 56.828 55.803 -0.124 0.000 0.885 55 Q CB -0.029 28.653 28.738 -0.092 0.000 0.941 55 Q HN 0.365 nan 8.270 nan 0.000 0.464 56 L N -0.011 121.157 121.223 -0.091 0.000 2.808 56 L HA 0.318 4.658 4.340 -0.000 0.000 0.246 56 L C 0.282 177.157 176.870 0.008 0.000 1.153 56 L CA -0.439 54.379 54.840 -0.036 0.000 0.956 56 L CB 0.842 42.874 42.059 -0.046 0.000 1.270 56 L HN 0.013 nan 8.230 nan 0.000 0.528 57 S N -0.252 115.465 115.700 0.027 0.000 2.474 57 S HA 0.201 4.671 4.470 -0.000 0.000 0.321 57 S C 1.124 175.798 174.600 0.124 0.000 1.080 57 S CA -0.516 57.747 58.200 0.105 0.000 1.106 57 S CB 1.292 64.609 63.200 0.196 0.000 0.984 57 S HN 0.302 nan 8.310 nan 0.000 0.464 58 S N 2.877 118.634 115.700 0.096 0.000 2.607 58 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 58 S C 1.170 175.826 174.600 0.093 0.000 0.969 58 S CA 0.749 58.999 58.200 0.082 0.000 0.927 58 S CB -0.551 62.682 63.200 0.055 0.000 0.772 58 S HN 0.842 nan 8.310 nan 0.000 0.533 59 T N -2.907 111.724 114.554 0.128 0.000 3.040 59 T HA 0.248 4.598 4.350 -0.000 0.000 0.266 59 T C 0.068 174.866 174.700 0.164 0.000 1.005 59 T CA -0.594 61.578 62.100 0.119 0.000 0.906 59 T CB -0.558 68.374 68.868 0.107 0.000 1.082 59 T HN 0.383 nan 8.240 nan 0.000 0.531 60 Y N 3.446 123.798 120.300 0.088 0.000 2.526 60 Y HA 0.455 5.005 4.550 -0.000 0.000 0.330 60 Y C 0.046 175.988 175.900 0.069 0.000 1.156 60 Y CA -1.114 57.048 58.100 0.103 0.000 1.419 60 Y CB 0.409 38.920 38.460 0.085 0.000 1.250 60 Y HN 0.047 nan 8.280 nan 0.000 0.540 61 R N 4.899 125.006 120.500 -0.655 0.000 2.513 61 R HA 0.187 4.527 4.340 -0.000 0.000 0.301 61 R C -1.378 174.401 176.300 -0.867 0.000 0.968 61 R CA -1.024 54.703 56.100 -0.622 0.000 0.872 61 R CB 1.259 31.417 30.300 -0.238 0.000 1.177 61 R HN 0.653 nan 8.270 nan 0.000 0.444 62 D N 3.331 123.310 120.400 -0.701 0.000 2.312 62 D HA 0.075 4.715 4.640 -0.000 0.000 0.252 62 D C 0.625 176.846 176.300 -0.132 0.000 1.150 62 D CA -0.067 53.733 54.000 -0.333 0.000 0.870 62 D CB 1.308 42.051 40.800 -0.095 0.000 1.153 62 D HN 0.491 nan 8.370 nan 0.000 0.457 63 L N 3.195 124.394 121.223 -0.040 0.000 2.567 63 L HA 0.153 4.493 4.340 -0.000 0.000 0.225 63 L C 0.834 177.715 176.870 0.017 0.000 1.119 63 L CA -0.096 54.741 54.840 -0.004 0.000 0.871 63 L CB -0.040 42.036 42.059 0.028 0.000 1.036 63 L HN 0.454 nan 8.230 nan 0.000 0.459 64 R N 0.728 121.246 120.500 0.030 0.000 3.416 64 R HA -0.180 4.160 4.340 -0.000 0.000 0.263 64 R C -0.733 175.592 176.300 0.041 0.000 1.053 64 R CA 0.715 56.837 56.100 0.036 0.000 0.705 64 R CB -1.600 28.712 30.300 0.021 0.000 1.124 64 R HN 0.279 nan 8.270 nan 0.000 0.444 65 K N -0.762 119.671 120.400 0.056 0.000 2.513 65 K HA 0.446 4.766 4.320 -0.000 0.000 0.251 65 K C 0.277 176.923 176.600 0.076 0.000 0.939 65 K CA -0.269 56.053 56.287 0.057 0.000 0.793 65 K CB 2.198 34.730 32.500 0.054 0.000 1.241 65 K HN 0.164 nan 8.250 nan 0.000 0.431 66 G N 0.832 109.673 108.800 0.069 0.000 2.572 66 G HA2 0.505 4.464 3.960 -0.000 0.000 0.261 66 G HA3 0.505 4.464 3.960 -0.000 0.000 0.261 66 G C -1.028 173.931 174.900 0.098 0.000 1.197 66 G CA -0.346 44.806 45.100 0.087 0.000 0.870 66 G HN 0.340 nan 8.290 nan 0.000 0.548 67 V N 0.411 120.405 119.914 0.132 0.000 3.120 67 V HA 0.744 4.864 4.120 -0.000 0.000 0.303 67 V C -2.100 174.060 176.094 0.109 0.000 1.238 67 V CA -0.955 61.419 62.300 0.122 0.000 1.008 67 V CB 2.091 34.015 31.823 0.169 0.000 1.064 67 V HN 0.926 nan 8.190 nan 0.000 0.434 68 Y N 4.637 124.818 120.300 -0.198 0.000 2.396 68 Y HA 0.782 5.332 4.550 -0.000 0.000 0.332 68 Y C -1.588 173.941 175.900 -0.618 0.000 1.034 68 Y CA -0.625 57.251 58.100 -0.374 0.000 1.057 68 Y CB 2.156 40.478 38.460 -0.229 0.000 1.220 68 Y HN 0.494 nan 8.280 nan 0.000 0.440 69 V N 8.668 127.541 119.914 -1.734 0.000 2.483 69 V HA 0.522 4.642 4.120 -0.000 0.000 0.297 69 V C -2.530 172.492 176.094 -1.787 0.000 1.027 69 V CA -1.705 59.570 62.300 -1.708 0.000 0.855 69 V CB 1.923 32.636 31.823 -1.850 0.000 0.995 69 V HN 0.667 nan 8.190 nan 0.000 0.424 70 P HA 0.511 nan 4.420 nan 0.000 0.296 70 P C -1.669 175.229 177.300 -0.670 0.000 1.306 70 P CA -0.412 62.211 63.100 -0.796 0.000 0.818 70 P CB 1.188 32.648 31.700 -0.400 0.000 0.969 71 Y N -0.229 119.969 120.300 -0.169 0.000 2.631 71 Y HA 0.286 4.836 4.550 -0.000 0.000 0.328 71 Y C 2.345 178.242 175.900 -0.005 0.000 1.118 71 Y CA -0.442 57.632 58.100 -0.043 0.000 1.206 71 Y CB 0.206 38.692 38.460 0.043 0.000 1.337 71 Y HN 0.199 nan 8.280 nan 0.000 0.515 72 T N -0.309 114.364 114.554 0.198 0.000 2.685 72 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 72 T C 0.322 175.087 174.700 0.110 0.000 1.034 72 T CA 1.668 63.833 62.100 0.108 0.000 1.149 72 T CB -0.190 68.723 68.868 0.076 0.000 0.860 72 T HN 0.479 nan 8.240 nan 0.000 0.449 73 Q N -0.871 119.022 119.800 0.154 0.000 2.305 73 Q HA 0.486 4.825 4.340 -0.000 0.000 0.271 73 Q C -0.669 175.466 176.000 0.224 0.000 1.046 73 Q CA -0.176 55.715 55.803 0.147 0.000 0.798 73 Q CB 1.925 30.728 28.738 0.109 0.000 1.286 73 Q HN 0.459 nan 8.270 nan 0.000 0.435 74 G N 2.620 111.553 108.800 0.222 0.000 2.692 74 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 74 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 74 G C -1.452 173.623 174.900 0.291 0.000 1.243 74 G CA -0.236 45.050 45.100 0.310 0.000 0.782 74 G HN 0.751 nan 8.290 nan 0.000 0.625 75 K N -0.370 120.132 120.400 0.169 0.000 2.597 75 K HA 0.768 5.088 4.320 -0.000 0.000 0.282 75 K C -0.792 175.711 176.600 -0.162 0.000 0.975 75 K CA -1.104 55.076 56.287 -0.179 0.000 0.867 75 K CB 1.658 34.025 32.500 -0.223 0.000 1.465 75 K HN 1.631 nan 8.250 nan 0.000 0.417 76 W N 0.390 121.461 121.300 -0.383 0.000 3.217 76 W HA 0.524 5.184 4.660 0.000 0.000 0.323 76 W C -1.426 174.997 176.519 -0.160 0.000 1.216 76 W CA -0.591 56.583 57.345 -0.286 0.000 1.194 76 W CB 0.898 30.058 29.460 -0.500 0.000 1.397 76 W HN 0.641 nan 8.180 nan 0.000 0.537 77 E N 0.672 121.064 120.200 0.321 0.000 2.214 77 E HA 0.711 5.061 4.350 -0.000 0.000 0.274 77 E C 0.060 176.903 176.600 0.405 0.000 0.977 77 E CA -0.464 56.128 56.400 0.320 0.000 0.827 77 E CB 2.316 32.147 29.700 0.217 0.000 1.130 77 E HN 0.686 nan 8.360 nan 0.000 0.394 78 G N 1.041 110.064 108.800 0.371 0.000 2.606 78 G HA2 0.357 4.317 3.960 -0.000 0.000 0.300 78 G HA3 0.357 4.317 3.960 -0.000 0.000 0.300 78 G C -1.632 173.388 174.900 0.201 0.000 1.360 78 G CA -0.805 44.452 45.100 0.261 0.000 0.783 78 G HN 0.509 nan 8.290 nan 0.000 0.484 79 E N 0.299 120.590 120.200 0.152 0.000 2.187 79 E HA 0.565 4.915 4.350 -0.000 0.000 0.268 79 E C -0.399 176.296 176.600 0.159 0.000 0.896 79 E CA -0.802 55.684 56.400 0.142 0.000 0.766 79 E CB 2.434 32.207 29.700 0.121 0.000 1.142 79 E HN 0.357 nan 8.360 nan 0.000 0.408 80 L N 1.552 122.866 121.223 0.151 0.000 2.456 80 L HA 0.554 4.894 4.340 -0.000 0.000 0.246 80 L C 0.797 177.769 176.870 0.169 0.000 1.238 80 L CA 0.468 55.399 54.840 0.151 0.000 0.826 80 L CB 0.321 42.453 42.059 0.122 0.000 1.150 80 L HN 0.957 nan 8.230 nan 0.000 0.514 81 G N -0.812 108.080 108.800 0.154 0.000 2.350 81 G HA2 0.370 4.330 3.960 -0.000 0.000 0.305 81 G HA3 0.370 4.330 3.960 -0.000 0.000 0.305 81 G C -1.086 173.904 174.900 0.149 0.000 1.479 81 G CA -0.199 44.979 45.100 0.130 0.000 0.949 81 G HN 0.731 nan 8.290 nan 0.000 0.651 82 T N -1.569 113.030 114.554 0.075 0.000 2.930 82 T HA 0.864 5.214 4.350 -0.000 0.000 0.290 82 T C -1.047 173.758 174.700 0.174 0.000 1.052 82 T CA -0.457 61.718 62.100 0.123 0.000 1.017 82 T CB 2.993 71.901 68.868 0.067 0.000 1.137 82 T HN 0.908 nan 8.240 nan 0.000 0.511 83 D N -0.405 120.109 120.400 0.190 0.000 2.755 83 D HA 0.241 4.881 4.640 -0.000 0.000 0.277 83 D C -1.166 175.230 176.300 0.160 0.000 1.261 83 D CA -0.614 53.509 54.000 0.205 0.000 0.759 83 D CB 1.569 42.555 40.800 0.311 0.000 1.279 83 D HN 0.683 nan 8.370 nan 0.000 0.420 84 L N 1.143 122.446 121.223 0.134 0.000 2.367 84 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 84 L C -0.022 176.917 176.870 0.116 0.000 1.129 84 L CA -0.536 54.367 54.840 0.105 0.000 0.839 84 L CB 1.106 43.211 42.059 0.076 0.000 1.133 84 L HN 0.085 nan 8.230 nan 0.000 0.453 85 V N 2.216 122.211 119.914 0.135 0.000 2.735 85 V HA 0.573 4.693 4.120 -0.000 0.000 0.310 85 V C -0.215 175.948 176.094 0.115 0.000 1.061 85 V CA -0.421 61.968 62.300 0.149 0.000 0.913 85 V CB 2.174 34.156 31.823 0.264 0.000 1.005 85 V HN 0.829 nan 8.190 nan 0.000 0.428 86 S N 3.253 118.991 115.700 0.064 0.000 2.569 86 S HA 0.721 5.191 4.470 -0.000 0.000 0.280 86 S C -0.896 173.707 174.600 0.005 0.000 1.111 86 S CA -0.518 57.706 58.200 0.040 0.000 0.887 86 S CB 1.899 65.109 63.200 0.016 0.000 1.095 86 S HN 0.547 nan 8.310 nan 0.000 0.476 87 I N 3.127 123.700 120.570 0.006 0.000 2.390 87 I HA 0.286 4.456 4.170 -0.000 0.000 0.283 87 I C -1.932 174.160 176.117 -0.041 0.000 1.016 87 I CA -2.244 59.045 61.300 -0.019 0.000 1.151 87 I CB 1.744 39.746 38.000 0.004 0.000 1.293 87 I HN 0.403 nan 8.210 nan 0.000 0.458 88 P HA -0.196 nan 4.420 nan 0.000 0.211 88 P C 0.543 177.693 177.300 -0.249 0.000 1.181 88 P CA 1.532 64.496 63.100 -0.227 0.000 0.929 88 P CB 0.055 31.537 31.700 -0.364 0.000 0.789 89 H N -0.463 118.619 119.070 0.021 0.000 2.794 89 H HA 0.484 5.040 4.556 -0.000 0.000 0.256 89 H C 1.028 176.371 175.328 0.025 0.000 1.637 89 H CA 0.294 56.355 56.048 0.022 0.000 1.222 89 H CB -0.847 28.927 29.762 0.020 0.000 1.545 89 H HN 0.158 nan 8.280 nan 0.000 0.518 90 G N 0.748 109.597 108.800 0.082 0.000 2.870 90 G HA2 0.295 4.255 3.960 -0.000 0.000 0.299 90 G HA3 0.295 4.255 3.960 -0.000 0.000 0.299 90 G C -2.781 172.153 174.900 0.057 0.000 1.324 90 G CA -1.423 43.722 45.100 0.075 0.000 0.808 90 G HN -0.069 nan 8.290 nan 0.000 0.535 91 P HA 0.048 nan 4.420 nan 0.000 0.264 91 P C -0.570 176.742 177.300 0.020 0.000 1.183 91 P CA -0.109 63.014 63.100 0.039 0.000 0.763 91 P CB 0.518 32.238 31.700 0.033 0.000 0.807 92 N N 2.041 120.750 118.700 0.015 0.000 3.178 92 N HA 0.162 4.902 4.740 -0.000 0.000 0.300 92 N C 0.012 175.517 175.510 -0.008 0.000 1.242 92 N CA 0.145 53.198 53.050 0.004 0.000 1.192 92 N CB -0.221 38.270 38.487 0.006 0.000 1.463 92 N HN 0.274 nan 8.380 nan 0.000 0.539 93 V N -2.056 117.851 119.914 -0.012 0.000 3.130 93 V HA 0.679 4.799 4.120 -0.000 0.000 0.310 93 V C 0.012 176.095 176.094 -0.019 0.000 1.158 93 V CA -0.729 61.554 62.300 -0.029 0.000 1.029 93 V CB 2.182 33.973 31.823 -0.054 0.000 1.057 93 V HN 0.034 nan 8.190 nan 0.000 0.436 94 T N 2.027 116.565 114.554 -0.027 0.000 2.861 94 T HA 0.790 5.140 4.350 -0.000 0.000 0.287 94 T C -0.499 174.183 174.700 -0.029 0.000 1.003 94 T CA -0.314 61.781 62.100 -0.009 0.000 0.977 94 T CB 1.515 70.384 68.868 0.001 0.000 0.996 94 T HN 1.598 nan 8.240 nan 0.000 0.448 95 V N 1.042 120.947 119.914 -0.016 0.000 2.962 95 V HA 0.755 4.875 4.120 -0.000 0.000 0.313 95 V C -0.571 175.526 176.094 0.005 0.000 1.099 95 V CA -1.516 60.752 62.300 -0.053 0.000 0.971 95 V CB 2.020 33.743 31.823 -0.167 0.000 1.028 95 V HN 0.854 nan 8.190 nan 0.000 0.430 96 R N 2.166 122.663 120.500 -0.005 0.000 2.229 96 R HA 0.821 5.161 4.340 -0.000 0.000 0.328 96 R C -0.364 175.962 176.300 0.044 0.000 1.009 96 R CA 0.360 56.484 56.100 0.039 0.000 0.864 96 R CB 0.972 31.287 30.300 0.026 0.000 1.085 96 R HN 1.325 nan 8.270 nan 0.000 0.453 97 A N 4.003 126.900 122.820 0.128 0.000 2.515 97 A HA 0.427 4.747 4.320 -0.000 0.000 0.296 97 A C -1.176 176.553 177.584 0.241 0.000 1.094 97 A CA -1.111 51.029 52.037 0.172 0.000 0.718 97 A CB 1.370 20.525 19.000 0.259 0.000 1.307 97 A HN 0.791 nan 8.150 nan 0.000 0.408 98 N N 0.436 119.275 118.700 0.232 0.000 2.492 98 N HA 0.369 5.109 4.740 -0.000 0.000 0.262 98 N C -0.856 174.818 175.510 0.274 0.000 1.202 98 N CA 0.693 53.874 53.050 0.218 0.000 0.926 98 N CB 0.546 39.142 38.487 0.182 0.000 1.078 98 N HN 0.519 nan 8.380 nan 0.000 0.454 99 I N 0.737 121.403 120.570 0.159 0.000 2.512 99 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 99 I C -0.331 175.786 176.117 0.000 0.000 1.069 99 I CA -1.015 60.260 61.300 -0.042 0.000 1.056 99 I CB 1.910 39.832 38.000 -0.130 0.000 1.229 99 I HN 0.367 nan 8.210 nan 0.000 0.429 100 A N 4.781 127.548 122.820 -0.087 0.000 2.320 100 A HA 0.753 5.072 4.320 -0.000 0.000 0.287 100 A C 0.304 177.819 177.584 -0.116 0.000 1.181 100 A CA -0.378 51.642 52.037 -0.027 0.000 0.831 100 A CB 0.589 19.597 19.000 0.013 0.000 1.102 100 A HN 0.827 nan 8.150 nan 0.000 0.513 101 A N 4.096 126.926 122.820 0.016 0.000 2.415 101 A HA 0.520 4.840 4.320 -0.000 0.000 0.309 101 A C 0.142 177.716 177.584 -0.016 0.000 1.356 101 A CA -0.353 51.697 52.037 0.022 0.000 0.998 101 A CB -0.508 18.516 19.000 0.041 0.000 1.145 101 A HN 0.767 nan 8.150 nan 0.000 0.545 102 I N 3.289 123.802 120.570 -0.096 0.000 2.587 102 I HA 0.018 4.188 4.170 -0.000 0.000 0.284 102 I C 1.605 177.756 176.117 0.057 0.000 1.134 102 I CA 0.577 61.842 61.300 -0.058 0.000 1.410 102 I CB 0.947 38.853 38.000 -0.155 0.000 1.392 102 I HN 0.844 nan 8.210 nan 0.000 0.545 103 T N 1.293 115.905 114.554 0.097 0.000 2.978 103 T HA 0.250 4.600 4.350 -0.000 0.000 0.248 103 T C 0.507 175.272 174.700 0.107 0.000 1.018 103 T CA -0.145 61.999 62.100 0.074 0.000 1.026 103 T CB 0.533 69.435 68.868 0.057 0.000 1.032 103 T HN 0.424 nan 8.240 nan 0.000 0.485 104 E N 1.686 121.979 120.200 0.156 0.000 2.314 104 E HA 0.653 5.003 4.350 -0.000 0.000 0.272 104 E C -1.132 175.597 176.600 0.215 0.000 0.884 104 E CA -0.524 55.974 56.400 0.164 0.000 0.753 104 E CB 2.346 32.123 29.700 0.129 0.000 1.213 104 E HN 0.468 nan 8.360 nan 0.000 0.432 105 S N 0.944 116.775 115.700 0.220 0.000 2.565 105 S HA 0.583 5.053 4.470 -0.000 0.000 0.269 105 S C -1.519 173.207 174.600 0.211 0.000 1.153 105 S CA -0.964 57.368 58.200 0.220 0.000 0.835 105 S CB 2.597 65.924 63.200 0.211 0.000 1.122 105 S HN 0.387 nan 8.310 nan 0.000 0.462 106 D N 0.486 121.005 120.400 0.198 0.000 2.855 106 D HA 0.297 4.937 4.640 -0.000 0.000 0.241 106 D C -0.865 175.564 176.300 0.214 0.000 1.277 106 D CA -0.333 53.777 54.000 0.183 0.000 0.918 106 D CB 1.236 42.117 40.800 0.135 0.000 1.462 106 D HN 0.790 nan 8.370 nan 0.000 0.559 107 K N 2.187 122.721 120.400 0.223 0.000 3.035 107 K HA -0.246 4.074 4.320 -0.000 0.000 0.262 107 K C 0.179 176.946 176.600 0.277 0.000 1.024 107 K CA 0.568 56.990 56.287 0.225 0.000 0.748 107 K CB -1.185 31.421 32.500 0.176 0.000 1.247 107 K HN 0.402 nan 8.250 nan 0.000 0.482 108 F N 0.086 120.082 119.950 0.078 0.000 2.485 108 F HA 0.282 4.809 4.527 -0.000 0.000 0.274 108 F C 0.659 176.447 175.800 -0.020 0.000 0.963 108 F CA -0.066 57.934 58.000 -0.000 0.000 1.169 108 F CB 0.214 39.130 39.000 -0.139 0.000 1.145 108 F HN -0.049 nan 8.300 nan 0.000 0.682 109 F N 2.110 122.017 119.950 -0.071 0.000 2.506 109 F HA 0.246 4.773 4.527 0.000 0.000 0.351 109 F C 0.151 175.819 175.800 -0.220 0.000 1.136 109 F CA -0.073 57.667 58.000 -0.432 0.000 1.298 109 F CB 0.215 38.951 39.000 -0.440 0.000 1.145 109 F HN -0.221 nan 8.300 nan 0.000 0.593 110 I N 1.877 122.253 120.570 -0.323 0.000 2.493 110 I HA 0.149 4.319 4.170 -0.000 0.000 0.298 110 I C -0.022 175.731 176.117 -0.607 0.000 0.998 110 I CA -0.769 60.331 61.300 -0.332 0.000 1.137 110 I CB 1.621 39.438 38.000 -0.304 0.000 1.310 110 I HN 0.568 nan 8.210 nan 0.000 0.445 111 N N 4.129 122.247 118.700 -0.971 0.000 2.429 111 N HA 0.077 4.817 4.740 -0.000 0.000 0.271 111 N C 0.748 175.906 175.510 -0.586 0.000 1.272 111 N CA 0.533 52.839 53.050 -1.239 0.000 0.921 111 N CB 0.325 38.085 38.487 -1.212 0.000 1.128 111 N HN 0.989 nan 8.380 nan 0.000 0.481 112 G N 2.556 111.075 108.800 -0.467 0.000 2.314 112 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.292 112 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.292 112 G C 0.745 175.498 174.900 -0.245 0.000 1.059 112 G CA 0.559 45.506 45.100 -0.255 0.000 0.982 112 G HN 0.740 nan 8.290 nan 0.000 0.505 113 S N -0.863 114.598 115.700 -0.399 0.000 2.470 113 S HA 0.120 4.590 4.470 -0.000 0.000 0.222 113 S C 1.409 175.801 174.600 -0.346 0.000 1.024 113 S CA 1.090 59.048 58.200 -0.403 0.000 0.931 113 S CB 0.025 62.737 63.200 -0.815 0.000 0.791 113 S HN 1.682 nan 8.310 nan 0.000 0.513 114 N N 0.293 118.763 118.700 -0.383 0.000 2.980 114 N HA -0.123 4.617 4.740 -0.000 0.000 0.219 114 N C -0.325 174.898 175.510 -0.478 0.000 0.883 114 N CA 1.525 54.406 53.050 -0.282 0.000 1.018 114 N CB -1.856 36.522 38.487 -0.183 0.000 1.041 114 N HN 0.868 nan 8.380 nan 0.000 0.592 115 W N 0.407 121.401 121.300 -0.510 0.000 2.496 115 W HA 0.696 5.356 4.660 -0.000 0.000 0.327 115 W C -0.238 176.155 176.519 -0.210 0.000 1.086 115 W CA -0.505 56.590 57.345 -0.416 0.000 1.222 115 W CB 0.536 29.800 29.460 -0.326 0.000 1.304 115 W HN 0.017 nan 8.180 nan 0.000 0.547 116 E N 1.896 122.209 120.200 0.188 0.000 2.758 116 E HA 0.387 4.737 4.350 -0.000 0.000 0.215 116 E C 0.371 177.174 176.600 0.339 0.000 0.985 116 E CA -0.157 56.282 56.400 0.066 0.000 1.102 116 E CB 1.239 30.886 29.700 -0.088 0.000 1.042 116 E HN 0.642 nan 8.360 nan 0.000 0.480 117 G N 0.152 109.258 108.800 0.511 0.000 2.608 117 G HA2 0.634 4.594 3.960 -0.000 0.000 0.291 117 G HA3 0.634 4.594 3.960 -0.000 0.000 0.291 117 G C -1.776 173.261 174.900 0.229 0.000 1.425 117 G CA -0.679 44.628 45.100 0.345 0.000 0.787 117 G HN 0.087 nan 8.290 nan 0.000 0.484 118 I N -0.343 120.327 120.570 0.168 0.000 2.647 118 I HA 0.715 4.885 4.170 -0.000 0.000 0.295 118 I C -1.681 174.550 176.117 0.191 0.000 1.078 118 I CA -1.304 60.041 61.300 0.075 0.000 1.048 118 I CB 2.232 40.344 38.000 0.187 0.000 1.239 118 I HN 0.468 nan 8.210 nan 0.000 0.421 119 L N 7.116 128.375 121.223 0.059 0.000 2.345 119 L HA 0.666 5.006 4.340 -0.000 0.000 0.274 119 L C -0.214 176.650 176.870 -0.010 0.000 0.999 119 L CA -0.053 54.794 54.840 0.012 0.000 0.849 119 L CB 1.284 43.194 42.059 -0.248 0.000 1.220 119 L HN 0.612 nan 8.230 nan 0.000 0.422 120 G N 5.190 114.045 108.800 0.092 0.000 2.351 120 G HA2 0.416 4.376 3.960 -0.000 0.000 0.287 120 G HA3 0.416 4.376 3.960 -0.000 0.000 0.287 120 G C 0.313 175.216 174.900 0.005 0.000 1.159 120 G CA -0.380 44.763 45.100 0.071 0.000 0.929 120 G HN 0.725 nan 8.290 nan 0.000 0.435 121 L N 2.009 123.189 121.223 -0.071 0.000 2.667 121 L HA 0.281 4.621 4.340 -0.000 0.000 0.232 121 L C 1.766 178.602 176.870 -0.057 0.000 1.138 121 L CA -0.191 54.552 54.840 -0.162 0.000 0.921 121 L CB -0.001 41.787 42.059 -0.452 0.000 1.180 121 L HN 0.592 nan 8.230 nan 0.000 0.487 122 A N -0.853 121.915 122.820 -0.087 0.000 2.336 122 A HA 0.449 4.769 4.320 -0.000 0.000 0.278 122 A C -0.664 176.699 177.584 -0.368 0.000 1.371 122 A CA -0.127 51.696 52.037 -0.356 0.000 0.842 122 A CB 0.071 18.918 19.000 -0.256 0.000 1.363 122 A HN 0.091 nan 8.150 nan 0.000 0.517 123 Y N -1.870 118.311 120.300 -0.199 0.000 2.374 123 Y HA 0.433 4.983 4.550 0.000 0.000 0.322 123 Y C 1.646 177.532 175.900 -0.024 0.000 1.275 123 Y CA 0.216 58.276 58.100 -0.067 0.000 1.307 123 Y CB 1.016 39.444 38.460 -0.052 0.000 1.282 123 Y HN 0.656 nan 8.280 nan 0.000 0.509 124 A N 0.598 123.537 122.820 0.199 0.000 1.978 124 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 124 A C 1.983 179.624 177.584 0.094 0.000 1.170 124 A CA 1.952 54.061 52.037 0.120 0.000 0.636 124 A CB -0.824 18.243 19.000 0.112 0.000 0.810 124 A HN 0.965 nan 8.150 nan 0.000 0.448 125 E N 0.227 120.497 120.200 0.118 0.000 2.187 125 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 125 E C 1.475 178.126 176.600 0.086 0.000 1.004 125 E CA 1.644 58.105 56.400 0.101 0.000 0.813 125 E CB -0.319 29.462 29.700 0.134 0.000 0.736 125 E HN 0.837 nan 8.360 nan 0.000 0.468 126 I N -2.613 117.979 120.570 0.036 0.000 3.914 126 I HA 0.427 4.597 4.170 -0.000 0.000 0.333 126 I C 0.446 176.526 176.117 -0.062 0.000 1.449 126 I CA -0.605 60.662 61.300 -0.054 0.000 1.135 126 I CB 0.449 38.263 38.000 -0.311 0.000 1.073 126 I HN -0.054 nan 8.210 nan 0.000 0.401 127 A N 1.814 124.630 122.820 -0.007 0.000 2.351 127 A HA 0.659 4.979 4.320 -0.000 0.000 0.257 127 A C 0.054 177.634 177.584 -0.006 0.000 1.087 127 A CA -0.360 51.682 52.037 0.008 0.000 0.798 127 A CB 0.450 19.480 19.000 0.051 0.000 1.033 127 A HN 0.366 nan 8.150 nan 0.000 0.488 128 R N 1.184 121.674 120.500 -0.017 0.000 2.664 128 R HA 0.402 4.742 4.340 -0.000 0.000 0.286 128 R C -2.344 173.969 176.300 0.022 0.000 0.967 128 R CA -2.306 53.776 56.100 -0.029 0.000 0.933 128 R CB 0.691 30.916 30.300 -0.124 0.000 1.146 128 R HN 0.393 nan 8.270 nan 0.000 0.468 129 P HA -0.077 nan 4.420 nan 0.000 0.219 129 P C -0.386 176.923 177.300 0.015 0.000 1.150 129 P CA 1.297 64.408 63.100 0.018 0.000 0.814 129 P CB 0.361 32.079 31.700 0.030 0.000 0.787 130 D N -2.770 117.645 120.400 0.025 0.000 2.643 130 D HA 0.001 4.641 4.640 -0.000 0.000 0.283 130 D C -0.181 176.139 176.300 0.034 0.000 1.242 130 D CA -0.666 53.349 54.000 0.025 0.000 0.863 130 D CB -0.275 40.538 40.800 0.022 0.000 1.382 130 D HN -0.108 nan 8.370 nan 0.000 0.444 131 D N -0.826 119.594 120.400 0.034 0.000 2.390 131 D HA -0.118 4.522 4.640 -0.000 0.000 0.235 131 D C 0.853 177.180 176.300 0.046 0.000 1.040 131 D CA 0.544 54.570 54.000 0.044 0.000 0.923 131 D CB -0.280 40.545 40.800 0.041 0.000 0.886 131 D HN 0.273 nan 8.370 nan 0.000 0.532 132 S N -0.429 115.296 115.700 0.041 0.000 2.524 132 S HA 0.018 4.488 4.470 -0.000 0.000 0.216 132 S C 0.889 175.518 174.600 0.049 0.000 0.987 132 S CA -0.592 57.632 58.200 0.040 0.000 0.909 132 S CB -0.254 62.965 63.200 0.032 0.000 0.781 132 S HN 0.161 nan 8.310 nan 0.000 0.521 133 L N 3.514 124.772 121.223 0.059 0.000 2.375 133 L HA 0.382 4.722 4.340 -0.000 0.000 0.276 133 L C 0.211 177.132 176.870 0.085 0.000 1.162 133 L CA -0.302 54.582 54.840 0.074 0.000 0.991 133 L CB -0.195 41.915 42.059 0.085 0.000 1.315 133 L HN 0.291 nan 8.230 nan 0.000 0.431 134 E N 5.807 126.052 120.200 0.075 0.000 2.729 134 E HA -0.025 4.325 4.350 -0.000 0.000 0.246 134 E C -2.084 174.576 176.600 0.099 0.000 0.984 134 E CA -1.084 55.360 56.400 0.074 0.000 0.951 134 E CB 0.458 30.186 29.700 0.047 0.000 0.914 134 E HN 0.418 nan 8.360 nan 0.000 0.509 135 P HA -0.036 nan 4.420 nan 0.000 0.272 135 P C 0.041 177.431 177.300 0.150 0.000 1.230 135 P CA -0.224 62.967 63.100 0.152 0.000 0.788 135 P CB 0.389 32.165 31.700 0.127 0.000 0.949 136 F N 1.763 121.746 119.950 0.055 0.000 2.063 136 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 136 F C 1.975 177.761 175.800 -0.023 0.000 1.109 136 F CA 1.663 59.647 58.000 -0.028 0.000 1.212 136 F CB -0.741 38.139 39.000 -0.200 0.000 0.973 136 F HN 0.203 nan 8.300 nan 0.000 0.480 137 F N 1.379 121.271 119.950 -0.097 0.000 2.171 137 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 137 F C 2.391 178.081 175.800 -0.183 0.000 1.090 137 F CA 2.054 59.944 58.000 -0.183 0.000 1.293 137 F CB -0.698 38.264 39.000 -0.064 0.000 1.013 137 F HN 0.020 nan 8.300 nan 0.000 0.486 138 D N -0.584 119.827 120.400 0.019 0.000 2.123 138 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 138 D C 2.390 178.599 176.300 -0.151 0.000 0.992 138 D CA 1.700 55.688 54.000 -0.019 0.000 0.833 138 D CB -0.243 40.590 40.800 0.056 0.000 0.954 138 D HN 0.268 nan 8.370 nan 0.000 0.455 139 S N 0.899 116.468 115.700 -0.218 0.000 2.348 139 S HA -0.154 4.316 4.470 -0.000 0.000 0.221 139 S C 1.947 176.323 174.600 -0.373 0.000 1.033 139 S CA 0.429 58.473 58.200 -0.260 0.000 1.010 139 S CB -0.391 62.643 63.200 -0.277 0.000 0.891 139 S HN 0.156 nan 8.310 nan 0.000 0.442 140 L N 2.082 122.931 121.223 -0.623 0.000 2.043 140 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 140 L C 2.159 178.758 176.870 -0.452 0.000 1.075 140 L CA 1.721 56.183 54.840 -0.629 0.000 0.752 140 L CB -0.778 40.758 42.059 -0.872 0.000 0.891 140 L HN 0.163 nan 8.230 nan 0.000 0.432 141 V N -0.682 118.956 119.914 -0.461 0.000 2.453 141 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 141 V C 2.596 178.603 176.094 -0.145 0.000 1.048 141 V CA 1.800 63.930 62.300 -0.283 0.000 1.049 141 V CB -0.614 31.079 31.823 -0.217 0.000 0.672 141 V HN 0.440 nan 8.190 nan 0.000 0.457 142 K N -0.206 120.112 120.400 -0.136 0.000 2.025 142 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 142 K C 2.231 178.781 176.600 -0.083 0.000 1.049 142 K CA 1.562 57.802 56.287 -0.078 0.000 0.933 142 K CB -0.150 32.310 32.500 -0.067 0.000 0.714 142 K HN 0.494 nan 8.250 nan 0.000 0.438 143 Q N -0.017 119.707 119.800 -0.127 0.000 2.378 143 Q HA -0.043 4.297 4.340 -0.000 0.000 0.205 143 Q C 0.928 176.839 176.000 -0.149 0.000 0.954 143 Q CA 0.974 56.703 55.803 -0.123 0.000 0.901 143 Q CB 0.429 29.087 28.738 -0.133 0.000 0.981 143 Q HN 0.382 nan 8.270 nan 0.000 0.483 144 T N -4.256 110.203 114.554 -0.158 0.000 2.676 144 T HA 0.247 4.597 4.350 -0.000 0.000 0.269 144 T C 0.172 174.821 174.700 -0.085 0.000 0.952 144 T CA -0.713 61.274 62.100 -0.187 0.000 1.040 144 T CB 0.712 69.484 68.868 -0.159 0.000 1.352 144 T HN 0.111 nan 8.240 nan 0.000 0.554 145 H N -1.229 117.804 119.070 -0.061 0.000 2.594 145 H HA 0.450 5.006 4.556 -0.000 0.000 0.279 145 H C 0.010 175.315 175.328 -0.039 0.000 1.042 145 H CA -0.591 55.433 56.048 -0.041 0.000 1.177 145 H CB 0.583 30.331 29.762 -0.022 0.000 1.524 145 H HN 0.189 nan 8.280 nan 0.000 0.537 146 V N 3.792 123.730 119.914 0.039 0.000 2.557 146 V HA -0.021 4.099 4.120 -0.000 0.000 0.301 146 V C -1.852 174.250 176.094 0.013 0.000 1.026 146 V CA -1.179 61.124 62.300 0.005 0.000 1.137 146 V CB 0.343 32.119 31.823 -0.079 0.000 0.917 146 V HN 0.176 nan 8.190 nan 0.000 0.484 147 P HA 0.045 nan 4.420 nan 0.000 0.268 147 P C -0.172 177.222 177.300 0.156 0.000 1.205 147 P CA -0.206 62.949 63.100 0.091 0.000 0.771 147 P CB 0.264 32.023 31.700 0.098 0.000 0.858 148 N N 3.456 122.259 118.700 0.172 0.000 2.819 148 N HA 0.237 4.977 4.740 -0.000 0.000 0.284 148 N C -0.981 174.749 175.510 0.367 0.000 1.196 148 N CA 0.285 53.522 53.050 0.312 0.000 1.114 148 N CB -1.050 37.582 38.487 0.241 0.000 1.437 148 N HN 0.365 nan 8.380 nan 0.000 0.518 149 L N 2.729 124.242 121.223 0.484 0.000 2.781 149 L HA 0.476 4.816 4.340 -0.000 0.000 0.256 149 L C -1.927 175.155 176.870 0.354 0.000 0.930 149 L CA -0.850 54.149 54.840 0.265 0.000 0.967 149 L CB 0.702 42.850 42.059 0.149 0.000 1.551 149 L HN 0.269 nan 8.230 nan 0.000 0.445 150 F N 1.793 121.750 119.950 0.011 0.000 2.686 150 F HA 0.912 5.439 4.527 -0.000 0.000 0.311 150 F C -1.252 174.515 175.800 -0.055 0.000 1.128 150 F CA -0.315 57.667 58.000 -0.029 0.000 0.946 150 F CB 1.769 40.663 39.000 -0.176 0.000 1.336 150 F HN 0.456 nan 8.300 nan 0.000 0.457 151 S N 1.761 117.505 115.700 0.073 0.000 2.546 151 S HA 0.843 5.313 4.470 -0.000 0.000 0.274 151 S C -1.661 172.955 174.600 0.026 0.000 1.121 151 S CA -0.874 57.239 58.200 -0.144 0.000 0.887 151 S CB 1.895 64.853 63.200 -0.405 0.000 1.094 151 S HN 0.886 nan 8.310 nan 0.000 0.474 152 L N 1.732 122.919 121.223 -0.060 0.000 2.365 152 L HA 0.607 4.947 4.340 -0.000 0.000 0.273 152 L C -0.389 176.496 176.870 0.025 0.000 1.000 152 L CA -0.465 54.389 54.840 0.024 0.000 0.819 152 L CB 2.033 44.124 42.059 0.052 0.000 1.284 152 L HN 0.775 nan 8.230 nan 0.000 0.418 153 Q N 4.538 124.398 119.800 0.099 0.000 2.347 153 Q HA 0.505 4.845 4.340 -0.000 0.000 0.265 153 Q C -1.800 174.165 176.000 -0.058 0.000 1.024 153 Q CA -0.534 55.341 55.803 0.120 0.000 0.731 153 Q CB 1.482 30.341 28.738 0.202 0.000 1.245 153 Q HN 0.614 nan 8.270 nan 0.000 0.472 154 L N 3.150 124.279 121.223 -0.156 0.000 2.295 154 L HA 0.606 4.946 4.340 -0.000 0.000 0.285 154 L C -0.586 176.206 176.870 -0.129 0.000 1.035 154 L CA -0.871 53.729 54.840 -0.400 0.000 0.806 154 L CB 1.490 43.113 42.059 -0.727 0.000 1.214 154 L HN 0.644 nan 8.230 nan 0.000 0.426 155 c N 1.897 120.496 118.600 -0.003 0.000 2.456 155 c HA 0.778 5.348 4.570 -0.000 0.000 0.325 155 c C 0.988 175.187 174.090 0.182 0.000 1.217 155 c CA -0.661 55.720 56.329 0.087 0.000 1.687 155 c CB 1.187 43.737 42.510 0.068 0.000 2.270 155 c HN 0.968 nan 8.230 nan 0.000 0.499 156 G N 0.695 109.570 108.800 0.125 0.000 2.531 156 G HA2 0.659 4.619 3.960 -0.000 0.000 0.281 156 G HA3 0.659 4.619 3.960 -0.000 0.000 0.281 156 G C -0.183 174.767 174.900 0.084 0.000 1.382 156 G CA 0.088 45.262 45.100 0.123 0.000 1.045 156 G HN 1.123 nan 8.290 nan 0.000 0.533 172 G N -0.759 108.082 108.800 0.069 0.000 2.323 172 G HA2 0.593 4.553 3.960 -0.000 0.000 0.291 172 G HA3 0.593 4.553 3.960 -0.000 0.000 0.291 172 G C -1.210 173.684 174.900 -0.009 0.000 1.278 172 G CA 0.768 45.869 45.100 0.003 0.000 0.860 172 G HN 1.582 nan 8.290 nan 0.000 0.504 173 S N -1.227 114.470 115.700 -0.005 0.000 2.541 173 S HA 0.736 5.206 4.470 -0.000 0.000 0.280 173 S C -0.541 174.086 174.600 0.045 0.000 1.112 173 S CA -0.591 57.622 58.200 0.021 0.000 0.925 173 S CB 2.030 65.250 63.200 0.034 0.000 1.067 173 S HN 1.116 nan 8.310 nan 0.000 0.479 174 M N 3.898 123.527 119.600 0.048 0.000 2.043 174 M HA 0.438 4.918 4.480 -0.000 0.000 0.322 174 M C -1.698 174.667 176.300 0.109 0.000 0.962 174 M CA -0.892 54.451 55.300 0.072 0.000 0.927 174 M CB 0.367 32.976 32.600 0.014 0.000 1.466 174 M HN 0.607 nan 8.290 nan 0.000 0.412 175 I N 6.529 127.192 120.570 0.155 0.000 2.308 175 I HA 0.191 4.361 4.170 -0.000 0.000 0.293 175 I C 0.063 176.301 176.117 0.201 0.000 1.078 175 I CA -0.382 61.014 61.300 0.161 0.000 1.292 175 I CB -0.157 37.949 38.000 0.176 0.000 1.423 175 I HN 0.591 nan 8.210 nan 0.000 0.493 176 I N 5.784 126.468 120.570 0.190 0.000 2.337 176 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 176 I C 1.289 177.547 176.117 0.236 0.000 1.046 176 I CA 0.208 61.664 61.300 0.260 0.000 1.324 176 I CB 0.296 38.422 38.000 0.210 0.000 1.409 176 I HN 0.883 nan 8.210 nan 0.000 0.494 177 G N 4.347 113.329 108.800 0.303 0.000 2.179 177 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.220 177 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.220 177 G C 0.333 175.331 174.900 0.164 0.000 0.990 177 G CA -0.158 45.075 45.100 0.222 0.000 0.646 177 G HN 1.165 nan 8.290 nan 0.000 0.517 178 G N -1.173 107.719 108.800 0.154 0.000 2.490 178 G HA2 0.610 4.570 3.960 -0.000 0.000 0.308 178 G HA3 0.610 4.570 3.960 -0.000 0.000 0.308 178 G C -1.508 173.443 174.900 0.086 0.000 1.286 178 G CA -0.378 44.785 45.100 0.106 0.000 0.825 178 G HN 0.744 nan 8.290 nan 0.000 0.479 179 I N 0.380 120.978 120.570 0.048 0.000 2.509 179 I HA 0.371 4.541 4.170 -0.000 0.000 0.293 179 I C -1.380 174.697 176.117 -0.067 0.000 1.020 179 I CA -0.557 60.765 61.300 0.035 0.000 1.088 179 I CB 2.326 40.296 38.000 -0.051 0.000 1.267 179 I HN 0.436 nan 8.210 nan 0.000 0.430 180 D N 3.791 124.207 120.400 0.027 0.000 2.427 180 D HA 0.239 4.879 4.640 -0.000 0.000 0.226 180 D C 0.953 177.161 176.300 -0.154 0.000 1.076 180 D CA -0.240 53.718 54.000 -0.070 0.000 0.849 180 D CB 0.657 41.448 40.800 -0.015 0.000 1.052 180 D HN 0.397 nan 8.370 nan 0.000 0.515 181 H N 1.598 120.669 119.070 0.002 0.000 2.545 181 H HA -0.057 4.499 4.556 -0.000 0.000 0.282 181 H C 1.672 176.748 175.328 -0.419 0.000 1.020 181 H CA 1.022 56.952 56.048 -0.196 0.000 1.243 181 H CB 0.209 29.881 29.762 -0.149 0.000 1.377 181 H HN 0.398 nan 8.280 nan 0.000 0.581 182 S N 0.154 115.751 115.700 -0.172 0.000 2.558 182 S HA 0.055 4.525 4.470 -0.000 0.000 0.217 182 S C 1.778 176.242 174.600 -0.227 0.000 0.975 182 S CA -0.054 58.035 58.200 -0.184 0.000 0.912 182 S CB -0.270 62.870 63.200 -0.101 0.000 0.776 182 S HN 0.263 nan 8.310 nan 0.000 0.526 183 L N 0.438 121.477 121.223 -0.307 0.000 2.567 183 L HA 0.350 4.690 4.340 -0.000 0.000 0.225 183 L C 0.162 176.845 176.870 -0.312 0.000 1.119 183 L CA -0.231 54.403 54.840 -0.344 0.000 0.871 183 L CB -0.189 41.559 42.059 -0.519 0.000 1.036 183 L HN 0.569 nan 8.230 nan 0.000 0.459 184 Y N -2.220 117.846 120.300 -0.390 0.000 2.562 184 Y HA 0.650 5.200 4.550 -0.000 0.000 0.345 184 Y C -0.198 175.622 175.900 -0.133 0.000 1.045 184 Y CA -1.526 56.432 58.100 -0.238 0.000 1.028 184 Y CB 0.814 39.171 38.460 -0.171 0.000 1.297 184 Y HN -0.067 nan 8.280 nan 0.000 0.463 185 T N -0.537 114.000 114.554 -0.028 0.000 2.948 185 T HA 0.809 5.159 4.350 -0.000 0.000 0.285 185 T C 0.540 175.298 174.700 0.096 0.000 1.019 185 T CA -0.190 61.865 62.100 -0.076 0.000 1.013 185 T CB 0.999 69.796 68.868 -0.119 0.000 1.117 185 T HN 2.234 nan 8.240 nan 0.000 0.533 186 G N 1.049 109.881 108.800 0.054 0.000 2.697 186 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.240 186 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.240 186 G C -0.193 174.830 174.900 0.205 0.000 1.346 186 G CA -0.270 44.902 45.100 0.120 0.000 0.887 186 G HN 1.160 nan 8.290 nan 0.000 0.569 187 S N -0.722 115.081 115.700 0.171 0.000 2.617 187 S HA 0.646 5.116 4.470 -0.000 0.000 0.283 187 S C 0.579 175.168 174.600 -0.017 0.000 1.189 187 S CA -0.585 57.655 58.200 0.066 0.000 1.036 187 S CB 1.350 64.475 63.200 -0.124 0.000 1.014 187 S HN 0.633 nan 8.310 nan 0.000 0.522 188 L N 1.911 123.025 121.223 -0.182 0.000 2.349 188 L HA 0.325 4.665 4.340 -0.000 0.000 0.275 188 L C -1.066 175.438 176.870 -0.610 0.000 1.115 188 L CA -0.146 54.455 54.840 -0.399 0.000 0.820 188 L CB 0.468 42.224 42.059 -0.505 0.000 1.135 188 L HN 0.643 nan 8.230 nan 0.000 0.445 189 W N 2.618 123.544 121.300 -0.623 0.000 2.587 189 W HA 0.446 5.106 4.660 -0.000 0.000 0.324 189 W C -0.720 175.252 176.519 -0.911 0.000 1.040 189 W CA -0.291 56.566 57.345 -0.814 0.000 1.222 189 W CB 0.952 29.590 29.460 -1.370 0.000 1.381 189 W HN 0.196 nan 8.180 nan 0.000 0.483 190 Y N 1.526 121.733 120.300 -0.155 0.000 2.387 190 Y HA 0.538 5.087 4.550 -0.000 0.000 0.336 190 Y C 0.614 176.732 175.900 0.364 0.000 1.067 190 Y CA -0.692 57.438 58.100 0.050 0.000 1.114 190 Y CB 2.085 40.543 38.460 -0.003 0.000 1.208 190 Y HN 0.170 nan 8.280 nan 0.000 0.458 191 T N 4.657 119.548 114.554 0.561 0.000 2.856 191 T HA 0.499 4.849 4.350 -0.000 0.000 0.283 191 T C -2.867 172.012 174.700 0.298 0.000 1.008 191 T CA -2.659 59.718 62.100 0.462 0.000 0.997 191 T CB 1.057 70.153 68.868 0.381 0.000 0.992 191 T HN 0.239 nan 8.240 nan 0.000 0.454 192 P HA 0.268 nan 4.420 nan 0.000 0.271 192 P C -0.508 176.902 177.300 0.182 0.000 1.216 192 P CA -0.159 63.046 63.100 0.176 0.000 0.776 192 P CB 0.235 32.019 31.700 0.140 0.000 0.881 193 I N 3.602 124.286 120.570 0.189 0.000 2.396 193 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 193 I C 1.986 178.208 176.117 0.175 0.000 1.056 193 I CA -0.081 61.352 61.300 0.222 0.000 1.365 193 I CB 0.664 38.833 38.000 0.281 0.000 1.407 193 I HN 0.455 nan 8.210 nan 0.000 0.509 194 R N 5.391 126.006 120.500 0.192 0.000 2.062 194 R HA 0.068 4.408 4.340 -0.000 0.000 0.231 194 R C 0.807 177.185 176.300 0.130 0.000 1.136 194 R CA 1.208 57.403 56.100 0.158 0.000 0.948 194 R CB 0.345 30.757 30.300 0.187 0.000 0.845 194 R HN 0.556 nan 8.270 nan 0.000 0.430 195 R N 0.447 121.068 120.500 0.202 0.000 2.651 195 R HA 0.134 4.474 4.340 -0.000 0.000 0.278 195 R C -1.423 174.997 176.300 0.199 0.000 1.010 195 R CA -0.441 55.724 56.100 0.109 0.000 0.896 195 R CB 1.877 32.143 30.300 -0.057 0.000 1.211 195 R HN 0.167 nan 8.270 nan 0.000 0.456 196 E N 4.761 124.890 120.200 -0.118 0.000 1.802 196 E HA 0.051 4.401 4.350 -0.000 0.000 0.265 196 E C 0.006 176.506 176.600 -0.167 0.000 1.168 196 E CA -0.011 56.019 56.400 -0.616 0.000 1.033 196 E CB 0.261 29.216 29.700 -1.241 0.000 1.095 196 E HN 0.506 nan 8.360 nan 0.000 0.436 197 W N 1.682 122.898 121.300 -0.140 0.000 5.056 197 W HA 0.161 4.821 4.660 -0.000 0.000 0.174 197 W C -0.177 176.309 176.519 -0.056 0.000 2.712 197 W CA -0.233 57.090 57.345 -0.036 0.000 2.038 197 W CB -0.485 28.951 29.460 -0.040 0.000 1.247 197 W HN 0.065 nan 8.180 nan 0.000 0.926 198 Y N 0.786 120.695 120.300 -0.651 0.000 2.289 198 Y HA 0.292 4.842 4.550 -0.000 0.000 0.332 198 Y C -0.059 175.723 175.900 -0.196 0.000 1.324 198 Y CA -0.319 57.486 58.100 -0.492 0.000 1.478 198 Y CB 0.129 38.152 38.460 -0.728 0.000 1.378 198 Y HN -0.197 nan 8.280 nan 0.000 0.558 199 Y N 0.957 121.433 120.300 0.292 0.000 2.568 199 Y HA 0.100 4.650 4.550 -0.000 0.000 0.338 199 Y C 0.349 176.386 175.900 0.228 0.000 1.245 199 Y CA -0.318 57.979 58.100 0.328 0.000 1.667 199 Y CB -0.263 38.419 38.460 0.370 0.000 1.568 199 Y HN 0.411 nan 8.280 nan 0.000 0.471 200 E N 3.046 123.436 120.200 0.318 0.000 2.229 200 E HA 0.454 4.804 4.350 -0.000 0.000 0.283 200 E C -0.821 175.927 176.600 0.246 0.000 1.030 200 E CA -0.651 55.901 56.400 0.253 0.000 0.836 200 E CB 0.849 30.770 29.700 0.369 0.000 1.068 200 E HN 0.412 nan 8.360 nan 0.000 0.401 201 V N 1.789 121.813 119.914 0.183 0.000 3.113 201 V HA 0.629 4.749 4.120 -0.000 0.000 0.316 201 V C -0.386 175.771 176.094 0.105 0.000 1.125 201 V CA -1.007 61.381 62.300 0.148 0.000 1.026 201 V CB 1.652 33.553 31.823 0.130 0.000 1.080 201 V HN 0.647 nan 8.190 nan 0.000 0.444 202 I N 2.043 122.656 120.570 0.071 0.000 2.382 202 I HA 0.459 4.629 4.170 -0.000 0.000 0.286 202 I C -0.550 175.561 176.117 -0.009 0.000 1.002 202 I CA -0.422 60.911 61.300 0.056 0.000 1.135 202 I CB 1.671 39.714 38.000 0.072 0.000 1.288 202 I HN 0.514 nan 8.210 nan 0.000 0.448 203 I N 6.908 127.475 120.570 -0.005 0.000 2.371 203 I HA 0.080 4.250 4.170 -0.000 0.000 0.290 203 I C 1.114 177.228 176.117 -0.006 0.000 1.028 203 I CA -0.176 61.081 61.300 -0.072 0.000 1.345 203 I CB 1.378 39.319 38.000 -0.100 0.000 1.407 203 I HN 0.474 nan 8.210 nan 0.000 0.501 204 V N 2.968 122.844 119.914 -0.062 0.000 3.528 204 V HA 0.454 4.574 4.120 -0.000 0.000 0.294 204 V C 0.386 176.456 176.094 -0.040 0.000 1.404 204 V CA -0.091 62.207 62.300 -0.003 0.000 1.065 204 V CB -0.272 31.533 31.823 -0.029 0.000 0.904 204 V HN 0.923 nan 8.190 nan 0.000 0.435 205 R N -0.574 119.807 120.500 -0.198 0.000 3.112 205 R HA 0.571 4.911 4.340 -0.000 0.000 0.271 205 R C -2.597 173.414 176.300 -0.482 0.000 1.008 205 R CA -0.291 55.620 56.100 -0.315 0.000 0.903 205 R CB 2.064 32.076 30.300 -0.480 0.000 1.267 205 R HN 0.047 nan 8.270 nan 0.000 0.514 206 V N 2.372 121.991 119.914 -0.492 0.000 2.760 206 V HA 0.523 4.643 4.120 -0.000 0.000 0.309 206 V C -0.858 175.158 176.094 -0.130 0.000 1.077 206 V CA -0.766 61.324 62.300 -0.349 0.000 0.910 206 V CB 2.134 33.632 31.823 -0.542 0.000 1.008 206 V HN 0.741 nan 8.190 nan 0.000 0.424 207 E N 4.054 124.230 120.200 -0.039 0.000 2.293 207 E HA 0.596 4.946 4.350 -0.000 0.000 0.270 207 E C -1.583 175.023 176.600 0.010 0.000 0.879 207 E CA -0.860 55.541 56.400 0.001 0.000 0.756 207 E CB 2.895 32.630 29.700 0.058 0.000 1.208 207 E HN 0.372 nan 8.360 nan 0.000 0.428 208 I N 2.994 123.575 120.570 0.019 0.000 2.382 208 I HA 0.191 4.361 4.170 -0.000 0.000 0.285 208 I C -0.013 176.136 176.117 0.054 0.000 1.007 208 I CA -0.636 60.687 61.300 0.038 0.000 1.142 208 I CB 0.799 38.814 38.000 0.026 0.000 1.289 208 I HN 0.596 nan 8.210 nan 0.000 0.453 209 N N 5.143 123.889 118.700 0.077 0.000 2.727 209 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 209 N C 1.174 176.718 175.510 0.057 0.000 1.048 209 N CA 1.354 54.449 53.050 0.075 0.000 0.714 209 N CB -0.733 37.799 38.487 0.075 0.000 0.959 209 N HN 1.132 nan 8.380 nan 0.000 0.544 210 G N -1.089 107.743 108.800 0.055 0.000 2.225 210 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.254 210 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.254 210 G C -0.085 174.835 174.900 0.033 0.000 0.988 210 G CA 0.624 45.755 45.100 0.051 0.000 0.625 210 G HN 0.663 nan 8.290 nan 0.000 0.527 211 Q N 0.974 120.789 119.800 0.025 0.000 2.303 211 Q HA 0.483 4.823 4.340 -0.000 0.000 0.257 211 Q C -0.360 175.639 176.000 -0.002 0.000 0.941 211 Q CA -0.621 55.188 55.803 0.010 0.000 0.931 211 Q CB 0.715 29.459 28.738 0.010 0.000 1.215 211 Q HN 0.294 nan 8.270 nan 0.000 0.437 212 D N 3.026 123.414 120.400 -0.019 0.000 2.455 212 D HA -0.078 4.562 4.640 -0.000 0.000 0.241 212 D C 0.553 176.852 176.300 -0.002 0.000 1.138 212 D CA -0.069 53.910 54.000 -0.033 0.000 0.877 212 D CB 0.858 41.622 40.800 -0.060 0.000 1.187 212 D HN 0.565 nan 8.370 nan 0.000 0.451 213 L N 3.545 124.784 121.223 0.026 0.000 2.465 213 L HA 0.044 4.384 4.340 -0.000 0.000 0.224 213 L C 0.923 177.831 176.870 0.064 0.000 1.145 213 L CA 0.848 55.726 54.840 0.063 0.000 0.834 213 L CB -1.149 40.990 42.059 0.134 0.000 0.944 213 L HN 0.743 nan 8.230 nan 0.000 0.451 214 K N 0.523 120.956 120.400 0.054 0.000 4.838 214 K HA -0.234 4.086 4.320 -0.000 0.000 0.300 214 K C -0.748 175.846 176.600 -0.010 0.000 0.861 214 K CA 0.636 56.933 56.287 0.017 0.000 0.929 214 K CB -0.726 31.769 32.500 -0.008 0.000 1.772 214 K HN 0.339 nan 8.250 nan 0.000 0.422 215 M N 1.009 120.587 119.600 -0.036 0.000 2.667 215 M HA 0.212 4.692 4.480 -0.000 0.000 0.286 215 M C -0.467 175.691 176.300 -0.237 0.000 1.270 215 M CA -1.095 54.096 55.300 -0.182 0.000 0.826 215 M CB 1.339 33.737 32.600 -0.337 0.000 1.743 215 M HN 0.189 nan 8.290 nan 0.000 0.460 216 D N 1.321 121.579 120.400 -0.237 0.000 2.434 216 D HA 0.037 4.677 4.640 -0.000 0.000 0.252 216 D C 1.132 177.251 176.300 -0.302 0.000 1.185 216 D CA -0.087 53.799 54.000 -0.189 0.000 0.886 216 D CB 1.076 41.795 40.800 -0.134 0.000 1.148 216 D HN 0.832 nan 8.370 nan 0.000 0.483 217 c N 3.715 122.227 118.600 -0.147 0.000 2.409 217 c HA -0.028 4.542 4.570 -0.000 0.000 0.288 217 c C 2.181 176.268 174.090 -0.006 0.000 1.395 217 c CA -0.042 56.278 56.329 -0.015 0.000 1.792 217 c CB -0.699 41.907 42.510 0.160 0.000 1.847 217 c HN 0.629 nan 8.230 nan 0.000 0.534 218 K N 0.723 121.106 120.400 -0.027 0.000 2.103 218 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 218 K C 2.234 178.856 176.600 0.036 0.000 1.048 218 K CA 1.589 57.909 56.287 0.055 0.000 0.930 218 K CB -0.121 32.422 32.500 0.070 0.000 0.716 218 K HN 0.515 nan 8.250 nan 0.000 0.444 219 E N -0.176 119.938 120.200 -0.144 0.000 2.153 219 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 219 E C 1.780 178.343 176.600 -0.062 0.000 0.988 219 E CA 1.242 57.541 56.400 -0.168 0.000 0.811 219 E CB -0.167 29.341 29.700 -0.320 0.000 0.746 219 E HN 0.526 nan 8.360 nan 0.000 0.466 220 Y N 0.662 120.991 120.300 0.049 0.000 2.352 220 Y HA -0.050 4.500 4.550 -0.000 0.000 0.292 220 Y C 1.553 177.484 175.900 0.050 0.000 1.136 220 Y CA 0.488 58.610 58.100 0.036 0.000 1.227 220 Y CB 0.176 38.640 38.460 0.007 0.000 0.991 220 Y HN 0.003 nan 8.280 nan 0.000 0.545 221 N N -0.764 118.067 118.700 0.217 0.000 2.273 221 N HA -0.044 4.696 4.740 -0.000 0.000 0.231 221 N C -0.673 174.914 175.510 0.128 0.000 1.134 221 N CA -0.153 52.994 53.050 0.161 0.000 0.856 221 N CB -0.166 38.425 38.487 0.174 0.000 1.068 221 N HN 0.195 nan 8.380 nan 0.000 0.510 222 Y N 3.005 123.279 120.300 -0.042 0.000 2.770 222 Y HA -0.060 4.489 4.550 -0.000 0.000 0.342 222 Y C 1.113 176.816 175.900 -0.330 0.000 1.221 222 Y CA 0.462 58.427 58.100 -0.225 0.000 1.560 222 Y CB -0.224 38.122 38.460 -0.191 0.000 1.213 222 Y HN 0.178 nan 8.280 nan 0.000 0.525 223 D N 2.060 121.870 120.400 -0.983 0.000 3.955 223 D HA -0.231 4.409 4.640 -0.000 0.000 0.201 223 D C -0.758 175.491 176.300 -0.084 0.000 1.010 223 D CA 2.209 55.812 54.000 -0.662 0.000 2.311 223 D CB -1.081 39.326 40.800 -0.655 0.000 1.173 223 D HN 0.772 nan 8.370 nan 0.000 0.455 224 K N -1.176 119.174 120.400 -0.083 0.000 2.711 224 K HA 0.681 5.001 4.320 -0.000 0.000 0.294 224 K C -1.652 174.935 176.600 -0.022 0.000 1.037 224 K CA -0.799 55.508 56.287 0.033 0.000 0.858 224 K CB 1.331 33.861 32.500 0.050 0.000 1.521 224 K HN 0.045 nan 8.250 nan 0.000 0.386 225 S N 1.118 116.828 115.700 0.017 0.000 2.561 225 S HA 0.626 5.096 4.470 -0.000 0.000 0.303 225 S C -0.479 174.119 174.600 -0.004 0.000 1.110 225 S CA -0.857 57.341 58.200 -0.002 0.000 1.034 225 S CB 0.497 63.718 63.200 0.035 0.000 1.010 225 S HN 0.569 nan 8.310 nan 0.000 0.482 226 I N -0.509 120.035 120.570 -0.044 0.000 2.892 226 I HA 0.800 4.970 4.170 -0.000 0.000 0.306 226 I C -1.189 174.980 176.117 0.087 0.000 1.078 226 I CA -1.272 60.031 61.300 0.005 0.000 1.032 226 I CB 1.819 39.729 38.000 -0.151 0.000 1.229 226 I HN 0.243 nan 8.210 nan 0.000 0.435 227 V N 2.841 122.874 119.914 0.199 0.000 2.350 227 V HA 0.378 4.498 4.120 -0.000 0.000 0.276 227 V C -0.959 175.286 176.094 0.251 0.000 1.028 227 V CA 0.090 62.523 62.300 0.221 0.000 0.860 227 V CB 0.792 32.762 31.823 0.245 0.000 0.990 227 V HN 0.772 nan 8.190 nan 0.000 0.453 228 D N 2.789 123.291 120.400 0.170 0.000 2.473 228 D HA 0.268 4.908 4.640 -0.000 0.000 0.253 228 D C 1.040 177.404 176.300 0.106 0.000 1.233 228 D CA -0.101 53.985 54.000 0.143 0.000 0.908 228 D CB 1.957 42.822 40.800 0.109 0.000 1.170 228 D HN 0.438 nan 8.370 nan 0.000 0.558 229 S N 1.440 117.191 115.700 0.085 0.000 2.481 229 S HA 0.011 4.480 4.470 -0.000 0.000 0.231 229 S C 1.881 176.517 174.600 0.060 0.000 0.996 229 S CA 0.532 58.771 58.200 0.065 0.000 0.942 229 S CB 0.085 63.292 63.200 0.013 0.000 0.768 229 S HN 0.441 nan 8.310 nan 0.000 0.520 230 G N 0.576 109.392 108.800 0.026 0.000 2.813 230 G HA2 0.206 4.166 3.960 -0.000 0.000 0.209 230 G HA3 0.206 4.166 3.960 -0.000 0.000 0.209 230 G C 0.288 175.191 174.900 0.005 0.000 1.150 230 G CA 0.121 45.208 45.100 -0.021 0.000 0.785 230 G HN 0.478 nan 8.290 nan 0.000 0.535 231 T N 0.248 114.827 114.554 0.042 0.000 2.867 231 T HA 0.394 4.744 4.350 -0.000 0.000 0.282 231 T C 1.296 176.035 174.700 0.064 0.000 1.000 231 T CA -0.304 61.823 62.100 0.045 0.000 1.042 231 T CB 1.941 70.834 68.868 0.040 0.000 0.973 231 T HN -0.033 nan 8.240 nan 0.000 0.465 232 T N 3.014 117.602 114.554 0.057 0.000 2.735 232 T HA 0.023 4.373 4.350 -0.000 0.000 0.256 232 T C 1.134 175.870 174.700 0.060 0.000 1.042 232 T CA 0.641 62.783 62.100 0.069 0.000 1.147 232 T CB -0.117 68.784 68.868 0.055 0.000 0.865 232 T HN 0.397 nan 8.240 nan 0.000 0.421 233 N N 1.009 119.727 118.700 0.031 0.000 2.317 233 N HA 0.235 4.975 4.740 -0.000 0.000 0.245 233 N C -0.665 174.852 175.510 0.011 0.000 1.294 233 N CA -0.336 52.718 53.050 0.006 0.000 0.924 233 N CB 0.183 38.654 38.487 -0.026 0.000 1.186 233 N HN 0.150 nan 8.380 nan 0.000 0.495 234 L N 1.607 122.823 121.223 -0.012 0.000 2.270 234 L HA 0.310 4.650 4.340 -0.000 0.000 0.286 234 L C -0.432 176.433 176.870 -0.009 0.000 1.059 234 L CA -0.406 54.431 54.840 -0.005 0.000 0.839 234 L CB -0.048 42.001 42.059 -0.016 0.000 1.221 234 L HN 0.338 nan 8.230 nan 0.000 0.431 235 R N 5.871 126.370 120.500 -0.003 0.000 2.265 235 R HA 0.603 4.943 4.340 -0.000 0.000 0.319 235 R C -1.033 175.277 176.300 0.017 0.000 1.006 235 R CA -0.542 55.553 56.100 -0.009 0.000 0.880 235 R CB 1.496 31.777 30.300 -0.031 0.000 1.077 235 R HN 0.581 nan 8.270 nan 0.000 0.454 236 L N 3.944 125.202 121.223 0.058 0.000 2.341 236 L HA 0.544 4.884 4.340 -0.000 0.000 0.267 236 L C -2.299 174.630 176.870 0.099 0.000 1.009 236 L CA -2.820 52.085 54.840 0.107 0.000 0.819 236 L CB 2.151 44.326 42.059 0.194 0.000 1.323 236 L HN 0.282 nan 8.230 nan 0.000 0.425 237 P HA 0.025 nan 4.420 nan 0.000 0.269 237 P C 0.007 177.395 177.300 0.147 0.000 1.209 237 P CA -0.329 62.847 63.100 0.127 0.000 0.776 237 P CB 0.750 32.556 31.700 0.176 0.000 0.876 238 K N 4.334 124.805 120.400 0.118 0.000 2.044 238 K HA -0.281 4.039 4.320 -0.000 0.000 0.224 238 K C 1.420 178.103 176.600 0.139 0.000 1.056 238 K CA 2.342 58.699 56.287 0.116 0.000 0.962 238 K CB -0.720 31.825 32.500 0.075 0.000 0.730 238 K HN 0.275 nan 8.250 nan 0.000 0.453 239 K N -0.358 120.084 120.400 0.070 0.000 2.097 239 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 239 K C 2.084 178.720 176.600 0.060 0.000 1.049 239 K CA 1.535 57.841 56.287 0.032 0.000 0.933 239 K CB -0.145 32.328 32.500 -0.045 0.000 0.717 239 K HN 0.043 nan 8.250 nan 0.000 0.442 240 V N 0.969 120.942 119.914 0.098 0.000 2.379 240 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 240 V C 1.945 178.125 176.094 0.144 0.000 1.044 240 V CA 1.453 63.832 62.300 0.133 0.000 1.036 240 V CB -0.513 31.432 31.823 0.203 0.000 0.664 240 V HN 0.208 nan 8.190 nan 0.000 0.453 241 F N 1.476 121.453 119.950 0.044 0.000 2.126 241 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 241 F C 2.457 178.278 175.800 0.034 0.000 1.096 241 F CA 1.852 59.878 58.000 0.043 0.000 1.255 241 F CB -0.157 38.871 39.000 0.047 0.000 0.997 241 F HN 0.141 nan 8.300 nan 0.000 0.479 242 E N 0.867 121.109 120.200 0.070 0.000 2.023 242 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 242 E C 2.505 179.021 176.600 -0.139 0.000 1.003 242 E CA 1.342 57.712 56.400 -0.051 0.000 0.809 242 E CB -1.257 28.466 29.700 0.040 0.000 0.755 242 E HN 0.481 nan 8.360 nan 0.000 0.449 243 A N 1.775 124.554 122.820 -0.068 0.000 1.917 243 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 243 A C 2.462 179.983 177.584 -0.105 0.000 1.182 243 A CA 2.645 54.643 52.037 -0.066 0.000 0.633 243 A CB -0.750 18.242 19.000 -0.012 0.000 0.819 243 A HN 0.295 nan 8.150 nan 0.000 0.448 244 A N -0.718 122.028 122.820 -0.124 0.000 1.877 244 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 244 A C 2.245 179.693 177.584 -0.226 0.000 1.186 244 A CA 1.855 53.807 52.037 -0.142 0.000 0.620 244 A CB -1.014 17.912 19.000 -0.124 0.000 0.822 244 A HN 0.450 nan 8.150 nan 0.000 0.443 245 V N 0.567 120.242 119.914 -0.399 0.000 2.343 245 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 245 V C 2.538 178.336 176.094 -0.492 0.000 1.051 245 V CA 2.363 64.354 62.300 -0.516 0.000 1.036 245 V CB -0.752 30.647 31.823 -0.707 0.000 0.654 245 V HN 0.725 nan 8.190 nan 0.000 0.451 246 K N 0.083 120.278 120.400 -0.342 0.000 2.044 246 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 246 K C 2.462 178.939 176.600 -0.206 0.000 1.049 246 K CA 2.080 58.214 56.287 -0.255 0.000 0.927 246 K CB -0.346 32.058 32.500 -0.160 0.000 0.713 246 K HN 0.399 nan 8.250 nan 0.000 0.443 247 S N 0.307 115.912 115.700 -0.157 0.000 2.368 247 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 247 S C 1.890 176.451 174.600 -0.066 0.000 1.029 247 S CA 1.013 59.160 58.200 -0.088 0.000 0.988 247 S CB -0.206 62.962 63.200 -0.053 0.000 0.838 247 S HN 0.371 nan 8.310 nan 0.000 0.462 248 I N 0.924 121.436 120.570 -0.097 0.000 2.394 248 I HA -0.131 4.038 4.170 -0.000 0.000 0.251 248 I C 2.514 178.625 176.117 -0.011 0.000 1.136 248 I CA 0.961 62.275 61.300 0.022 0.000 1.425 248 I CB -0.272 37.781 38.000 0.090 0.000 1.079 248 I HN 0.243 nan 8.210 nan 0.000 0.425 249 K N 1.212 121.427 120.400 -0.310 0.000 2.002 249 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 249 K C 2.369 178.960 176.600 -0.014 0.000 1.048 249 K CA 1.569 57.714 56.287 -0.236 0.000 0.930 249 K CB -0.324 31.903 32.500 -0.455 0.000 0.714 249 K HN 0.271 nan 8.250 nan 0.000 0.438 250 A N 1.652 124.436 122.820 -0.059 0.000 1.903 250 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 250 A C 2.388 179.979 177.584 0.012 0.000 1.191 250 A CA 2.302 54.327 52.037 -0.021 0.000 0.638 250 A CB -0.913 18.067 19.000 -0.034 0.000 0.823 250 A HN 0.400 nan 8.150 nan 0.000 0.451 251 A N -0.224 122.614 122.820 0.031 0.000 1.933 251 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 251 A C 2.158 179.754 177.584 0.020 0.000 1.175 251 A CA 2.158 54.221 52.037 0.043 0.000 0.628 251 A CB -0.690 18.366 19.000 0.092 0.000 0.814 251 A HN 1.172 nan 8.150 nan 0.000 0.444 252 S N -0.345 115.388 115.700 0.056 0.000 2.574 252 S HA 0.149 4.619 4.470 -0.000 0.000 0.242 252 S C 1.233 175.893 174.600 0.099 0.000 0.982 252 S CA 0.539 58.735 58.200 -0.006 0.000 0.977 252 S CB -0.301 62.847 63.200 -0.087 0.000 0.814 252 S HN 0.697 nan 8.310 nan 0.000 0.464 253 S N 0.884 116.621 115.700 0.063 0.000 2.442 253 S HA -0.149 4.321 4.470 -0.000 0.000 0.236 253 S C 1.739 176.326 174.600 -0.022 0.000 1.007 253 S CA 1.421 59.646 58.200 0.041 0.000 0.965 253 S CB -1.333 61.877 63.200 0.017 0.000 0.773 253 S HN 0.571 nan 8.310 nan 0.000 0.504 254 T N 1.226 115.754 114.554 -0.043 0.000 2.969 254 T HA -0.038 4.312 4.350 -0.000 0.000 0.271 254 T C 0.320 174.958 174.700 -0.103 0.000 1.127 254 T CA 0.985 63.044 62.100 -0.069 0.000 1.102 254 T CB -0.330 68.492 68.868 -0.078 0.000 0.855 254 T HN 0.695 nan 8.240 nan 0.000 0.536 255 E N -0.323 119.787 120.200 -0.151 0.000 2.446 255 E HA 0.503 4.853 4.350 -0.000 0.000 0.276 255 E C -1.186 175.087 176.600 -0.544 0.000 0.969 255 E CA -1.115 55.105 56.400 -0.301 0.000 0.800 255 E CB 1.486 31.017 29.700 -0.281 0.000 1.341 255 E HN -0.104 nan 8.360 nan 0.000 0.460 256 K N 0.970 120.951 120.400 -0.698 0.000 2.318 256 K HA 0.629 4.949 4.320 -0.000 0.000 0.249 256 K C -1.221 174.817 176.600 -0.935 0.000 0.942 256 K CA -0.581 55.322 56.287 -0.640 0.000 0.808 256 K CB 1.175 33.538 32.500 -0.228 0.000 1.189 256 K HN 0.370 nan 8.250 nan 0.000 0.428 257 F N 0.889 120.826 119.950 -0.021 0.000 2.588 257 F HA 0.413 4.940 4.527 -0.000 0.000 0.310 257 F C -2.008 173.759 175.800 -0.055 0.000 1.082 257 F CA -2.298 55.577 58.000 -0.209 0.000 0.929 257 F CB 0.788 39.405 39.000 -0.638 0.000 1.254 257 F HN 0.279 nan 8.300 nan 0.000 0.455 258 P HA 0.039 nan 4.420 nan 0.000 0.267 258 P C 0.080 177.519 177.300 0.231 0.000 1.200 258 P CA 0.065 63.250 63.100 0.142 0.000 0.772 258 P CB 1.073 32.824 31.700 0.085 0.000 0.855 259 D N 2.026 122.587 120.400 0.267 0.000 2.263 259 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 259 D C 2.022 178.492 176.300 0.284 0.000 0.971 259 D CA 1.363 55.579 54.000 0.360 0.000 0.867 259 D CB -0.371 40.596 40.800 0.278 0.000 0.929 259 D HN 0.619 nan 8.370 nan 0.000 0.492 260 G N 0.044 108.964 108.800 0.200 0.000 2.509 260 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 260 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 260 G C 1.331 176.328 174.900 0.161 0.000 1.124 260 G CA -0.015 45.182 45.100 0.162 0.000 0.776 260 G HN 0.242 nan 8.290 nan 0.000 0.547 261 F N 0.246 120.174 119.950 -0.037 0.000 2.128 261 F HA 0.085 4.611 4.527 -0.000 0.000 0.295 261 F C 2.001 177.702 175.800 -0.165 0.000 1.100 261 F CA 0.704 58.589 58.000 -0.192 0.000 1.260 261 F CB -0.263 38.467 39.000 -0.449 0.000 1.009 261 F HN 0.206 nan 8.300 nan 0.000 0.476 262 W N 0.610 121.894 121.300 -0.027 0.000 2.848 262 W HA 0.051 4.711 4.660 -0.000 0.000 0.241 262 W C 1.227 177.857 176.519 0.186 0.000 1.289 262 W CA 0.101 57.369 57.345 -0.127 0.000 1.396 262 W CB -0.261 29.177 29.460 -0.037 0.000 1.138 262 W HN 0.037 nan 8.180 nan 0.000 0.677 263 L N -0.030 121.370 121.223 0.294 0.000 2.766 263 L HA 0.354 4.694 4.340 -0.000 0.000 0.242 263 L C 1.846 178.808 176.870 0.152 0.000 1.136 263 L CA 0.483 55.475 54.840 0.253 0.000 0.933 263 L CB -0.262 41.911 42.059 0.190 0.000 1.241 263 L HN 0.171 nan 8.230 nan 0.000 0.522 264 G N 0.517 109.375 108.800 0.096 0.000 2.162 264 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 264 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 264 G C 0.731 175.660 174.900 0.049 0.000 0.976 264 G CA 0.843 45.970 45.100 0.044 0.000 0.655 264 G HN 0.462 nan 8.290 nan 0.000 0.533 265 E N 0.114 120.354 120.200 0.067 0.000 2.011 265 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 265 E C 1.530 178.173 176.600 0.072 0.000 0.979 265 E CA 1.096 57.536 56.400 0.067 0.000 0.822 265 E CB -0.113 29.633 29.700 0.076 0.000 0.782 265 E HN 0.829 nan 8.360 nan 0.000 0.459 266 Q N 1.579 121.435 119.800 0.093 0.000 2.230 266 Q HA 0.410 4.750 4.340 -0.000 0.000 0.253 266 Q C -0.423 175.669 176.000 0.154 0.000 0.919 266 Q CA -0.862 54.998 55.803 0.095 0.000 0.908 266 Q CB 1.217 30.003 28.738 0.080 0.000 1.245 266 Q HN 0.022 nan 8.270 nan 0.000 0.437 267 L N 0.061 121.349 121.223 0.110 0.000 2.469 267 L HA 0.734 5.074 4.340 -0.000 0.000 0.253 267 L C -0.391 176.491 176.870 0.021 0.000 1.143 267 L CA -0.901 54.022 54.840 0.138 0.000 0.804 267 L CB 0.400 42.496 42.059 0.062 0.000 1.214 267 L HN 0.471 nan 8.230 nan 0.000 0.476 268 V N -0.805 119.062 119.914 -0.079 0.000 2.656 268 V HA 0.596 4.716 4.120 -0.000 0.000 0.307 268 V C -0.445 175.376 176.094 -0.454 0.000 1.051 268 V CA -0.331 61.717 62.300 -0.420 0.000 0.893 268 V CB 1.718 33.029 31.823 -0.853 0.000 0.999 268 V HN 1.072 nan 8.190 nan 0.000 0.426 269 c N 3.306 121.565 118.600 -0.569 0.000 2.719 269 c HA 0.788 5.358 4.570 -0.000 0.000 0.327 269 c C -0.912 172.830 174.090 -0.580 0.000 1.238 269 c CA -0.821 55.264 56.329 -0.408 0.000 1.727 269 c CB 1.904 44.285 42.510 -0.214 0.000 2.256 269 c HN 0.869 nan 8.230 nan 0.000 0.489 270 W N -0.163 121.148 121.300 0.019 0.000 3.118 270 W HA 0.354 5.013 4.660 -0.000 0.000 0.328 270 W C -0.960 175.559 176.519 0.000 0.000 1.239 270 W CA -0.480 56.870 57.345 0.009 0.000 1.176 270 W CB 1.040 30.508 29.460 0.013 0.000 1.433 270 W HN 0.547 nan 8.180 nan 0.000 0.562 271 Q N 1.084 121.030 119.800 0.244 0.000 2.349 271 Q HA 0.331 4.671 4.340 -0.000 0.000 0.287 271 Q C 0.435 176.512 176.000 0.128 0.000 1.044 271 Q CA 0.265 56.147 55.803 0.133 0.000 0.918 271 Q CB 0.308 29.104 28.738 0.097 0.000 1.242 271 Q HN 0.352 nan 8.270 nan 0.000 0.405 272 A N 2.133 125.007 122.820 0.089 0.000 2.591 272 A HA 0.334 4.654 4.320 -0.000 0.000 0.244 272 A C 1.288 178.923 177.584 0.086 0.000 1.031 272 A CA 0.759 52.847 52.037 0.085 0.000 0.767 272 A CB -0.829 18.205 19.000 0.057 0.000 0.942 272 A HN 1.285 nan 8.150 nan 0.000 0.514 273 G N 1.911 110.775 108.800 0.106 0.000 2.203 273 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.263 273 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.263 273 G C 0.638 175.570 174.900 0.054 0.000 1.012 273 G CA 1.435 46.592 45.100 0.095 0.000 0.749 273 G HN 2.341 nan 8.290 nan 0.000 0.512 274 T N -3.087 111.481 114.554 0.025 0.000 3.200 274 T HA 0.430 4.780 4.350 -0.000 0.000 0.284 274 T C 0.664 175.214 174.700 -0.250 0.000 1.009 274 T CA 0.700 62.768 62.100 -0.053 0.000 0.907 274 T CB 0.499 69.367 68.868 -0.001 0.000 1.120 274 T HN 0.328 nan 8.240 nan 0.000 0.534 275 T N 5.795 120.144 114.554 -0.342 0.000 2.867 275 T HA 0.223 4.573 4.350 -0.000 0.000 0.297 275 T C -2.022 172.102 174.700 -0.960 0.000 0.989 275 T CA -0.695 60.874 62.100 -0.885 0.000 1.159 275 T CB 0.873 69.093 68.868 -1.080 0.000 0.928 275 T HN 0.194 nan 8.240 nan 0.000 0.538 276 P HA 0.079 nan 4.420 nan 0.000 0.228 276 P C 0.381 177.511 177.300 -0.283 0.000 1.748 276 P CA -0.240 62.519 63.100 -0.567 0.000 0.909 276 P CB -0.400 30.961 31.700 -0.565 0.000 1.882 277 W N 2.073 123.313 121.300 -0.100 0.000 2.292 277 W HA -0.312 4.348 4.660 -0.000 0.000 0.304 277 W C 2.084 178.650 176.519 0.079 0.000 1.228 277 W CA 1.524 58.884 57.345 0.025 0.000 1.241 277 W CB -1.389 28.066 29.460 -0.009 0.000 1.142 277 W HN 0.294 nan 8.180 nan 0.000 0.520 278 N N 1.353 120.183 118.700 0.217 0.000 2.289 278 N HA -0.198 4.542 4.740 -0.000 0.000 0.184 278 N C 1.452 176.993 175.510 0.052 0.000 1.016 278 N CA 1.944 55.057 53.050 0.105 0.000 0.872 278 N CB -1.160 37.316 38.487 -0.017 0.000 0.973 278 N HN 0.415 nan 8.380 nan 0.000 0.433 279 I N -4.154 116.396 120.570 -0.034 0.000 3.251 279 I HA 0.216 4.386 4.170 -0.000 0.000 0.277 279 I C -0.477 175.539 176.117 -0.169 0.000 1.268 279 I CA -0.070 61.139 61.300 -0.152 0.000 1.449 279 I CB -0.236 37.588 38.000 -0.293 0.000 1.083 279 I HN -0.165 nan 8.210 nan 0.000 0.464 280 F N 3.919 123.972 119.950 0.172 0.000 2.404 280 F HA 0.550 5.077 4.527 -0.000 0.000 0.339 280 F C -2.035 173.920 175.800 0.259 0.000 1.105 280 F CA -2.895 55.266 58.000 0.268 0.000 1.087 280 F CB 0.539 39.722 39.000 0.305 0.000 1.143 280 F HN -0.132 nan 8.300 nan 0.000 0.491 281 P HA 0.211 nan 4.420 nan 0.000 0.276 281 P C -0.846 176.684 177.300 0.382 0.000 1.244 281 P CA -0.317 62.983 63.100 0.333 0.000 0.801 281 P CB 1.512 33.365 31.700 0.255 0.000 1.006 282 V N -0.152 119.915 119.914 0.255 0.000 2.607 282 V HA 0.476 4.596 4.120 -0.000 0.000 0.289 282 V C 0.111 176.320 176.094 0.192 0.000 1.053 282 V CA -0.619 61.824 62.300 0.239 0.000 0.996 282 V CB 0.409 32.322 31.823 0.151 0.000 0.995 282 V HN 0.282 nan 8.190 nan 0.000 0.476 283 I N 3.574 124.259 120.570 0.192 0.000 2.354 283 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 283 I C 0.190 176.324 176.117 0.029 0.000 0.989 283 I CA -0.034 61.316 61.300 0.084 0.000 1.188 283 I CB 1.799 39.824 38.000 0.041 0.000 1.342 283 I HN 0.693 nan 8.210 nan 0.000 0.457 284 S N 7.167 122.854 115.700 -0.023 0.000 2.449 284 S HA 0.606 5.076 4.470 -0.000 0.000 0.310 284 S C -0.380 174.126 174.600 -0.156 0.000 1.096 284 S CA -0.615 57.516 58.200 -0.115 0.000 1.095 284 S CB 1.070 64.194 63.200 -0.127 0.000 1.007 284 S HN 0.347 nan 8.310 nan 0.000 0.474 285 L N 3.739 124.800 121.223 -0.270 0.000 2.287 285 L HA 0.486 4.826 4.340 -0.000 0.000 0.287 285 L C -1.229 175.375 176.870 -0.444 0.000 1.022 285 L CA -0.812 53.849 54.840 -0.299 0.000 0.814 285 L CB 0.609 42.478 42.059 -0.317 0.000 1.217 285 L HN 0.596 nan 8.230 nan 0.000 0.420 286 Y N 3.937 123.955 120.300 -0.470 0.000 2.350 286 Y HA 0.443 4.993 4.550 0.000 0.000 0.340 286 Y C 0.180 175.754 175.900 -0.543 0.000 1.006 286 Y CA -0.343 57.438 58.100 -0.531 0.000 1.166 286 Y CB 0.935 39.118 38.460 -0.461 0.000 1.168 286 Y HN 0.364 nan 8.280 nan 0.000 0.502 287 L N 4.451 125.256 121.223 -0.697 0.000 2.334 287 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 287 L C 0.279 176.840 176.870 -0.514 0.000 1.036 287 L CA -1.007 53.429 54.840 -0.673 0.000 0.807 287 L CB 1.468 42.929 42.059 -0.998 0.000 1.231 287 L HN 0.614 nan 8.230 nan 0.000 0.438 288 M N 1.393 120.863 119.600 -0.216 0.000 2.249 288 M HA 0.247 4.727 4.480 -0.000 0.000 0.340 288 M C 0.362 176.700 176.300 0.063 0.000 1.166 288 M CA 0.247 55.519 55.300 -0.047 0.000 1.115 288 M CB 0.871 33.484 32.600 0.022 0.000 1.606 288 M HN 0.691 nan 8.290 nan 0.000 0.448 289 G N 2.978 111.874 108.800 0.159 0.000 2.537 289 G HA2 0.246 4.206 3.960 -0.000 0.000 0.297 289 G HA3 0.246 4.206 3.960 -0.000 0.000 0.297 289 G C -0.033 175.026 174.900 0.265 0.000 1.310 289 G CA -0.408 44.884 45.100 0.321 0.000 1.027 289 G HN 0.910 nan 8.290 nan 0.000 0.505 290 E N -1.787 118.582 120.200 0.281 0.000 2.385 290 E HA 0.116 4.466 4.350 -0.000 0.000 0.194 290 E C 0.241 176.923 176.600 0.137 0.000 1.013 290 E CA 0.083 56.596 56.400 0.187 0.000 0.866 290 E CB 0.580 30.377 29.700 0.162 0.000 0.832 290 E HN 0.054 nan 8.360 nan 0.000 0.500 291 V N 0.862 120.869 119.914 0.154 0.000 2.815 291 V HA 0.111 4.231 4.120 -0.000 0.000 0.314 291 V C 0.154 176.313 176.094 0.108 0.000 1.064 291 V CA -0.749 61.621 62.300 0.117 0.000 0.952 291 V CB 2.077 33.971 31.823 0.118 0.000 1.020 291 V HN -0.015 nan 8.190 nan 0.000 0.439 292 T N 4.676 119.279 114.554 0.082 0.000 2.800 292 T HA -0.003 4.347 4.350 -0.000 0.000 0.283 292 T C 0.855 175.601 174.700 0.078 0.000 0.999 292 T CA 0.925 63.067 62.100 0.070 0.000 1.176 292 T CB -0.526 68.375 68.868 0.054 0.000 0.973 292 T HN 0.808 nan 8.240 nan 0.000 0.519 293 N N 0.719 119.465 118.700 0.076 0.000 2.850 293 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 293 N C -0.153 175.417 175.510 0.099 0.000 1.060 293 N CA 1.341 54.436 53.050 0.075 0.000 0.825 293 N CB -0.896 37.628 38.487 0.061 0.000 1.132 293 N HN 0.884 nan 8.380 nan 0.000 0.564 294 Q N -0.386 119.490 119.800 0.127 0.000 2.345 294 Q HA 0.808 5.148 4.340 -0.000 0.000 0.268 294 Q C -0.303 175.815 176.000 0.197 0.000 1.054 294 Q CA -0.579 55.328 55.803 0.173 0.000 0.835 294 Q CB 2.095 30.954 28.738 0.201 0.000 1.339 294 Q HN 0.170 nan 8.270 nan 0.000 0.447 295 S N 0.798 116.637 115.700 0.231 0.000 2.651 295 S HA 0.893 5.363 4.470 -0.000 0.000 0.279 295 S C -0.953 173.798 174.600 0.251 0.000 1.148 295 S CA -0.883 57.419 58.200 0.170 0.000 0.837 295 S CB 0.686 63.925 63.200 0.065 0.000 1.138 295 S HN 0.859 nan 8.310 nan 0.000 0.478 296 F N -0.980 118.951 119.950 -0.032 0.000 2.631 296 F HA 0.900 5.427 4.527 -0.000 0.000 0.328 296 F C -0.416 175.103 175.800 -0.467 0.000 1.067 296 F CA -1.291 56.541 58.000 -0.281 0.000 0.969 296 F CB 1.458 40.104 39.000 -0.589 0.000 1.332 296 F HN 0.924 nan 8.300 nan 0.000 0.490 297 R N 2.428 122.624 120.500 -0.507 0.000 2.686 297 R HA 0.801 5.141 4.340 -0.000 0.000 0.286 297 R C -1.466 174.558 176.300 -0.461 0.000 0.969 297 R CA -0.900 54.687 56.100 -0.855 0.000 0.898 297 R CB 2.296 31.614 30.300 -1.637 0.000 1.183 297 R HN 1.008 nan 8.270 nan 0.000 0.456 298 I N -0.305 119.969 120.570 -0.493 0.000 2.441 298 I HA 0.499 4.669 4.170 -0.000 0.000 0.295 298 I C -1.034 174.976 176.117 -0.179 0.000 0.994 298 I CA -0.754 60.336 61.300 -0.349 0.000 1.144 298 I CB 2.409 39.921 38.000 -0.813 0.000 1.314 298 I HN 0.521 nan 8.210 nan 0.000 0.445 299 T N 7.540 122.143 114.554 0.082 0.000 2.779 299 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 299 T C -0.076 174.765 174.700 0.236 0.000 0.987 299 T CA -0.433 61.722 62.100 0.092 0.000 0.966 299 T CB 1.392 70.289 68.868 0.047 0.000 0.933 299 T HN 0.650 nan 8.240 nan 0.000 0.442 300 I N 1.278 121.966 120.570 0.198 0.000 2.493 300 I HA 0.684 4.854 4.170 -0.000 0.000 0.298 300 I C -0.840 175.375 176.117 0.164 0.000 0.998 300 I CA -1.225 60.199 61.300 0.207 0.000 1.137 300 I CB 1.116 39.271 38.000 0.259 0.000 1.310 300 I HN 0.435 nan 8.210 nan 0.000 0.445 301 L N 5.284 126.540 121.223 0.054 0.000 2.416 301 L HA 0.495 4.835 4.340 -0.000 0.000 0.262 301 L C -1.374 175.361 176.870 -0.225 0.000 1.093 301 L CA -1.722 53.103 54.840 -0.026 0.000 0.801 301 L CB 0.918 42.910 42.059 -0.110 0.000 1.191 301 L HN 0.475 nan 8.230 nan 0.000 0.459 302 P HA -0.154 nan 4.420 nan 0.000 0.222 302 P C 0.872 177.793 177.300 -0.630 0.000 1.147 302 P CA 1.057 63.608 63.100 -0.915 0.000 0.790 302 P CB 0.277 31.838 31.700 -0.231 0.000 0.780 303 Q N -0.373 119.045 119.800 -0.636 0.000 2.364 303 Q HA -0.132 4.208 4.340 -0.000 0.000 0.209 303 Q C 2.267 178.078 176.000 -0.315 0.000 0.977 303 Q CA 1.398 56.749 55.803 -0.753 0.000 0.885 303 Q CB -0.472 27.748 28.738 -0.863 0.000 0.941 303 Q HN 0.407 nan 8.270 nan 0.000 0.464 304 Q N -1.510 118.142 119.800 -0.248 0.000 2.200 304 Q HA -0.043 4.297 4.340 -0.000 0.000 0.197 304 Q C 0.961 176.975 176.000 0.023 0.000 0.953 304 Q CA 0.862 56.628 55.803 -0.062 0.000 0.851 304 Q CB 0.157 28.907 28.738 0.019 0.000 0.938 304 Q HN 0.656 nan 8.270 nan 0.000 0.488 305 Y N -1.191 119.123 120.300 0.023 0.000 2.471 305 Y HA 0.389 4.939 4.550 0.000 0.000 0.286 305 Y C -0.233 175.666 175.900 -0.002 0.000 1.188 305 Y CA -0.243 57.846 58.100 -0.019 0.000 1.286 305 Y CB -0.135 38.294 38.460 -0.051 0.000 1.072 305 Y HN -0.155 nan 8.280 nan 0.000 0.517 306 L N 2.934 124.165 121.223 0.013 0.000 2.301 306 L HA 0.438 4.778 4.340 -0.000 0.000 0.278 306 L C -0.016 177.008 176.870 0.257 0.000 1.022 306 L CA -0.658 54.262 54.840 0.134 0.000 0.854 306 L CB 1.159 43.198 42.059 -0.032 0.000 1.226 306 L HN 0.111 nan 8.230 nan 0.000 0.429 307 R N 4.776 125.433 120.500 0.261 0.000 2.308 307 R HA 0.369 4.709 4.340 -0.000 0.000 0.305 307 R C -2.447 174.045 176.300 0.320 0.000 1.053 307 R CA -1.413 54.836 56.100 0.248 0.000 0.957 307 R CB 1.029 31.417 30.300 0.148 0.000 1.022 307 R HN 0.186 nan 8.270 nan 0.000 0.461 308 P HA 0.014 nan 4.420 nan 0.000 0.271 308 P C -1.139 176.174 177.300 0.021 0.000 1.220 308 P CA -0.233 62.929 63.100 0.103 0.000 0.768 308 P CB 1.114 32.882 31.700 0.114 0.000 0.848 309 V N -0.222 119.656 119.914 -0.059 0.000 3.130 309 V HA 0.658 4.778 4.120 -0.000 0.000 0.310 309 V C -0.316 175.735 176.094 -0.072 0.000 1.158 309 V CA -1.440 60.837 62.300 -0.037 0.000 1.029 309 V CB 1.914 33.733 31.823 -0.007 0.000 1.057 309 V HN 0.280 nan 8.190 nan 0.000 0.436 310 E N 1.432 121.603 120.200 -0.047 0.000 2.383 310 E HA 0.156 4.506 4.350 -0.000 0.000 0.264 310 E C -0.138 176.430 176.600 -0.053 0.000 1.050 310 E CA 0.033 56.404 56.400 -0.049 0.000 0.896 310 E CB 0.744 30.424 29.700 -0.033 0.000 0.982 310 E HN 0.854 nan 8.360 nan 0.000 0.424 311 D N 2.908 123.275 120.400 -0.055 0.000 2.455 311 D HA -0.051 4.589 4.640 -0.000 0.000 0.241 311 D C 0.877 177.154 176.300 -0.039 0.000 1.138 311 D CA 0.006 53.974 54.000 -0.054 0.000 0.877 311 D CB 1.141 41.912 40.800 -0.048 0.000 1.187 311 D HN 0.323 nan 8.370 nan 0.000 0.451 312 V N 4.107 123.998 119.914 -0.038 0.000 2.343 312 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 312 V C 2.126 178.206 176.094 -0.024 0.000 1.051 312 V CA 2.205 64.488 62.300 -0.028 0.000 1.036 312 V CB -0.649 31.159 31.823 -0.026 0.000 0.654 312 V HN 0.719 nan 8.190 nan 0.000 0.451 313 A N -1.502 121.301 122.820 -0.028 0.000 2.278 313 A HA 0.167 4.487 4.320 -0.000 0.000 0.212 313 A C 1.054 178.625 177.584 -0.021 0.000 1.213 313 A CA 0.711 52.735 52.037 -0.022 0.000 0.840 313 A CB -0.632 18.353 19.000 -0.024 0.000 0.866 313 A HN 0.516 nan 8.150 nan 0.000 0.489 314 T N 1.249 115.789 114.554 -0.024 0.000 3.287 314 T HA -0.140 4.210 4.350 -0.000 0.000 0.428 314 T C 0.448 175.137 174.700 -0.019 0.000 0.770 314 T CA 0.812 62.899 62.100 -0.021 0.000 2.165 314 T CB -2.060 66.798 68.868 -0.017 0.000 1.677 314 T HN 1.264 nan 8.240 nan 0.000 0.633 315 S N 0.269 115.956 115.700 -0.021 0.000 2.921 315 S HA 0.596 5.066 4.470 -0.000 0.000 0.315 315 S C -0.231 174.360 174.600 -0.014 0.000 1.087 315 S CA -1.155 57.035 58.200 -0.016 0.000 0.877 315 S CB 1.452 64.643 63.200 -0.016 0.000 1.340 315 S HN 0.390 nan 8.310 nan 0.000 0.622 316 Q N 1.283 121.079 119.800 -0.007 0.000 3.135 316 Q HA 0.398 4.738 4.340 -0.000 0.000 0.344 316 Q C -1.070 174.934 176.000 0.006 0.000 1.321 316 Q CA -0.169 55.634 55.803 -0.000 0.000 1.050 316 Q CB -0.023 28.718 28.738 0.006 0.000 1.498 316 Q HN 0.458 nan 8.270 nan 0.000 0.503 317 D N 0.248 120.645 120.400 -0.006 0.000 2.450 317 D HA 0.274 4.914 4.640 -0.000 0.000 0.238 317 D C -0.889 175.400 176.300 -0.019 0.000 1.020 317 D CA -0.518 53.485 54.000 0.004 0.000 1.010 317 D CB 1.791 42.583 40.800 -0.013 0.000 1.342 317 D HN 0.053 nan 8.370 nan 0.000 0.530 318 D N 0.698 121.105 120.400 0.012 0.000 2.454 318 D HA 0.285 4.924 4.640 -0.000 0.000 0.225 318 D C -0.461 175.701 176.300 -0.230 0.000 1.081 318 D CA -0.110 53.838 54.000 -0.088 0.000 0.864 318 D CB 0.508 41.376 40.800 0.114 0.000 1.040 318 D HN 0.147 nan 8.370 nan 0.000 0.517 319 c N 2.609 120.966 118.600 -0.404 0.000 2.391 319 c HA 0.647 5.217 4.570 -0.000 0.000 0.339 319 c C -0.361 173.405 174.090 -0.540 0.000 1.205 319 c CA -0.726 55.400 56.329 -0.339 0.000 1.937 319 c CB -0.198 42.206 42.510 -0.178 0.000 2.341 319 c HN 0.511 nan 8.230 nan 0.000 0.516 320 Y N -0.127 120.208 120.300 0.059 0.000 2.581 320 Y HA 0.534 5.084 4.550 -0.000 0.000 0.345 320 Y C 0.078 176.083 175.900 0.174 0.000 1.036 320 Y CA -0.947 57.234 58.100 0.136 0.000 1.042 320 Y CB 1.302 39.883 38.460 0.201 0.000 1.289 320 Y HN 0.452 nan 8.280 nan 0.000 0.471 321 K N 1.255 121.849 120.400 0.322 0.000 2.207 321 K HA 0.350 4.670 4.320 -0.000 0.000 0.255 321 K C -1.414 175.286 176.600 0.168 0.000 0.941 321 K CA -0.953 55.467 56.287 0.221 0.000 0.825 321 K CB 1.723 34.294 32.500 0.119 0.000 1.119 321 K HN 0.511 nan 8.250 nan 0.000 0.430 322 F N 2.144 121.895 119.950 -0.332 0.000 2.533 322 F HA 0.077 4.604 4.527 -0.000 0.000 0.378 322 F C 0.546 176.290 175.800 -0.094 0.000 1.070 322 F CA -0.402 57.367 58.000 -0.385 0.000 1.172 322 F CB 0.404 38.847 39.000 -0.928 0.000 1.085 322 F HN 0.618 nan 8.300 nan 0.000 0.552 323 A N 7.821 130.469 122.820 -0.286 0.000 2.684 323 A HA 0.399 4.719 4.320 -0.000 0.000 0.288 323 A C 0.064 177.453 177.584 -0.325 0.000 1.337 323 A CA -0.226 51.694 52.037 -0.195 0.000 0.946 323 A CB -1.025 17.961 19.000 -0.024 0.000 1.093 323 A HN 0.604 nan 8.150 nan 0.000 0.543 324 I N 1.652 121.803 120.570 -0.699 0.000 2.411 324 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 324 I C 0.064 176.174 176.117 -0.013 0.000 1.012 324 I CA -0.307 60.740 61.300 -0.422 0.000 1.119 324 I CB 1.910 39.531 38.000 -0.632 0.000 1.261 324 I HN 0.311 nan 8.210 nan 0.000 0.448 325 S N 4.953 120.659 115.700 0.010 0.000 2.677 325 S HA 0.654 5.124 4.470 -0.000 0.000 0.304 325 S C -0.658 173.716 174.600 -0.377 0.000 1.108 325 S CA -0.894 57.221 58.200 -0.141 0.000 0.944 325 S CB 1.909 65.031 63.200 -0.130 0.000 1.127 325 S HN 0.619 nan 8.310 nan 0.000 0.511 326 Q N 0.294 119.565 119.800 -0.881 0.000 2.212 326 Q HA 0.740 5.080 4.340 -0.000 0.000 0.238 326 Q C -0.434 175.407 176.000 -0.265 0.000 0.955 326 Q CA -0.839 54.601 55.803 -0.606 0.000 0.906 326 Q CB 1.203 29.456 28.738 -0.807 0.000 1.215 326 Q HN 0.874 nan 8.270 nan 0.000 0.478 327 S N -0.619 115.000 115.700 -0.135 0.000 2.638 327 S HA 0.449 4.919 4.470 -0.000 0.000 0.274 327 S C -0.257 174.313 174.600 -0.050 0.000 1.157 327 S CA -0.221 57.928 58.200 -0.085 0.000 0.826 327 S CB 1.479 64.636 63.200 -0.071 0.000 1.139 327 S HN 0.836 nan 8.310 nan 0.000 0.474 328 S N -0.896 114.774 115.700 -0.051 0.000 2.629 328 S HA 0.182 4.652 4.470 -0.000 0.000 0.236 328 S C 0.906 175.442 174.600 -0.108 0.000 1.010 328 S CA 0.398 58.572 58.200 -0.043 0.000 0.981 328 S CB -0.374 62.814 63.200 -0.020 0.000 0.919 328 S HN 1.174 nan 8.310 nan 0.000 0.514 329 T N -1.730 112.752 114.554 -0.119 0.000 3.129 329 T HA 0.607 4.957 4.350 -0.000 0.000 0.267 329 T C 0.955 175.533 174.700 -0.204 0.000 1.018 329 T CA 0.168 62.171 62.100 -0.162 0.000 0.903 329 T CB 0.029 68.820 68.868 -0.128 0.000 1.067 329 T HN 1.254 nan 8.240 nan 0.000 0.549 330 G N 0.977 109.668 108.800 -0.181 0.000 2.566 330 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.599 330 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.599 330 G C -0.522 174.331 174.900 -0.079 0.000 1.292 330 G CA -0.670 44.340 45.100 -0.150 0.000 0.922 330 G HN 0.416 nan 8.290 nan 0.000 0.514 331 T N 0.248 114.779 114.554 -0.038 0.000 2.870 331 T HA 0.478 4.828 4.350 -0.000 0.000 0.300 331 T C 0.381 175.055 174.700 -0.044 0.000 0.989 331 T CA 0.186 62.278 62.100 -0.013 0.000 1.139 331 T CB 1.205 70.084 68.868 0.019 0.000 0.920 331 T HN 1.118 nan 8.240 nan 0.000 0.537 332 V N 5.272 125.168 119.914 -0.031 0.000 2.444 332 V HA 0.342 4.462 4.120 -0.000 0.000 0.294 332 V C 0.005 176.104 176.094 0.008 0.000 1.022 332 V CA -0.769 61.516 62.300 -0.024 0.000 0.850 332 V CB 1.550 33.354 31.823 -0.032 0.000 0.992 332 V HN 0.895 nan 8.190 nan 0.000 0.426 333 M N 4.562 124.180 119.600 0.030 0.000 2.435 333 M HA 0.385 4.865 4.480 -0.000 0.000 0.344 333 M C 0.992 177.340 176.300 0.079 0.000 1.329 333 M CA 0.064 55.394 55.300 0.051 0.000 1.320 333 M CB 0.634 33.270 32.600 0.060 0.000 1.309 333 M HN 0.824 nan 8.290 nan 0.000 0.451 334 G N 1.091 109.933 108.800 0.070 0.000 2.504 334 G HA2 0.422 4.382 3.960 -0.000 0.000 0.257 334 G HA3 0.422 4.382 3.960 -0.000 0.000 0.257 334 G C 0.903 175.870 174.900 0.111 0.000 1.451 334 G CA 0.083 45.233 45.100 0.084 0.000 1.059 334 G HN 0.712 nan 8.290 nan 0.000 0.550 335 A N -1.137 121.759 122.820 0.128 0.000 2.015 335 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 335 A C 2.555 180.234 177.584 0.159 0.000 1.163 335 A CA 2.460 54.595 52.037 0.163 0.000 0.646 335 A CB -0.841 18.316 19.000 0.261 0.000 0.806 335 A HN 1.297 nan 8.150 nan 0.000 0.448 336 V N -1.699 118.298 119.914 0.138 0.000 2.343 336 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 336 V C 2.038 178.234 176.094 0.170 0.000 1.051 336 V CA 1.884 64.267 62.300 0.139 0.000 1.036 336 V CB -0.792 31.101 31.823 0.117 0.000 0.654 336 V HN 0.400 nan 8.190 nan 0.000 0.451 337 I N -0.260 120.413 120.570 0.173 0.000 2.353 337 I HA -0.081 4.089 4.170 -0.000 0.000 0.248 337 I C 2.633 178.960 176.117 0.351 0.000 1.119 337 I CA 1.877 63.315 61.300 0.230 0.000 1.417 337 I CB -0.891 37.186 38.000 0.129 0.000 1.078 337 I HN 0.365 nan 8.210 nan 0.000 0.421 338 M N -0.197 119.552 119.600 0.249 0.000 2.288 338 M HA -0.091 4.389 4.480 -0.000 0.000 0.266 338 M C 1.838 178.260 176.300 0.202 0.000 1.072 338 M CA 1.045 56.486 55.300 0.235 0.000 1.132 338 M CB -0.312 32.357 32.600 0.115 0.000 1.386 338 M HN 0.135 nan 8.290 nan 0.000 0.432 339 E N 0.231 120.521 120.200 0.149 0.000 2.401 339 E HA -0.108 4.242 4.350 -0.000 0.000 0.199 339 E C 1.775 178.396 176.600 0.035 0.000 1.023 339 E CA 0.737 57.188 56.400 0.085 0.000 0.859 339 E CB -0.123 29.643 29.700 0.110 0.000 0.780 339 E HN 0.584 nan 8.360 nan 0.000 0.523 340 G N -0.376 108.443 108.800 0.032 0.000 3.042 340 G HA2 0.138 4.098 3.960 -0.000 0.000 0.212 340 G HA3 0.138 4.098 3.960 -0.000 0.000 0.212 340 G C 0.049 174.495 174.900 -0.757 0.000 1.166 340 G CA -0.078 44.786 45.100 -0.393 0.000 0.767 340 G HN -0.016 nan 8.290 nan 0.000 0.546 341 F N -2.488 117.508 119.950 0.075 0.000 2.662 341 F HA 0.462 4.989 4.527 -0.000 0.000 0.312 341 F C -1.210 174.640 175.800 0.083 0.000 1.113 341 F CA -1.691 56.362 58.000 0.088 0.000 0.951 341 F CB 1.487 40.581 39.000 0.156 0.000 1.344 341 F HN -0.106 nan 8.300 nan 0.000 0.462 342 Y N 2.069 122.431 120.300 0.104 0.000 2.335 342 Y HA 0.696 5.246 4.550 0.000 0.000 0.339 342 Y C -1.137 174.616 175.900 -0.246 0.000 0.987 342 Y CA -1.270 56.791 58.100 -0.066 0.000 1.140 342 Y CB 0.947 39.362 38.460 -0.075 0.000 1.173 342 Y HN 0.298 nan 8.280 nan 0.000 0.486 343 V N 7.489 127.023 119.914 -0.633 0.000 2.384 343 V HA 0.373 4.493 4.120 -0.000 0.000 0.287 343 V C -0.619 174.836 176.094 -1.064 0.000 1.020 343 V CA -0.968 60.764 62.300 -0.947 0.000 0.850 343 V CB 1.298 32.622 31.823 -0.832 0.000 0.987 343 V HN 0.569 nan 8.190 nan 0.000 0.436 344 V N 5.686 124.937 119.914 -1.105 0.000 2.370 344 V HA 0.418 4.538 4.120 -0.000 0.000 0.279 344 V C -0.415 175.159 176.094 -0.867 0.000 1.029 344 V CA -0.289 61.508 62.300 -0.837 0.000 0.870 344 V CB 1.171 32.644 31.823 -0.584 0.000 0.984 344 V HN 0.721 nan 8.190 nan 0.000 0.451 345 F N 2.778 122.233 119.950 -0.826 0.000 2.425 345 F HA 0.291 4.818 4.527 -0.000 0.000 0.354 345 F C 0.727 176.207 175.800 -0.533 0.000 1.162 345 F CA -0.533 56.941 58.000 -0.877 0.000 1.250 345 F CB 0.485 38.474 39.000 -1.685 0.000 1.579 345 F HN 0.438 nan 8.300 nan 0.000 0.589 346 D N 2.374 122.694 120.400 -0.133 0.000 2.558 346 D HA 0.109 4.749 4.640 -0.000 0.000 0.221 346 D C 1.465 177.820 176.300 0.092 0.000 1.143 346 D CA 0.109 54.104 54.000 -0.008 0.000 1.010 346 D CB 0.251 41.056 40.800 0.008 0.000 1.068 346 D HN 0.384 nan 8.370 nan 0.000 0.511 347 R N 1.570 122.165 120.500 0.159 0.000 2.091 347 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 347 R C 2.172 178.610 176.300 0.230 0.000 1.136 347 R CA 1.490 57.770 56.100 0.301 0.000 0.959 347 R CB -0.153 30.366 30.300 0.364 0.000 0.856 347 R HN 0.380 nan 8.270 nan 0.000 0.437 348 A N 1.201 124.123 122.820 0.171 0.000 1.948 348 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 348 A C 1.681 179.313 177.584 0.080 0.000 1.177 348 A CA 1.528 53.638 52.037 0.122 0.000 0.636 348 A CB -0.264 18.791 19.000 0.092 0.000 0.815 348 A HN 0.261 nan 8.150 nan 0.000 0.449 349 R N -1.622 118.911 120.500 0.055 0.000 2.586 349 R HA 0.220 4.560 4.340 -0.000 0.000 0.336 349 R C -0.089 176.237 176.300 0.044 0.000 1.060 349 R CA 0.128 56.237 56.100 0.015 0.000 1.079 349 R CB 0.102 30.363 30.300 -0.065 0.000 1.317 349 R HN 0.490 nan 8.270 nan 0.000 0.568 350 K N 2.198 122.663 120.400 0.107 0.000 3.451 350 K HA -0.252 4.068 4.320 -0.000 0.000 0.273 350 K C -1.080 175.602 176.600 0.138 0.000 0.944 350 K CA 0.896 57.268 56.287 0.142 0.000 0.734 350 K CB -0.629 31.927 32.500 0.093 0.000 1.437 350 K HN 0.512 nan 8.250 nan 0.000 0.454 351 R N 0.021 120.608 120.500 0.146 0.000 2.712 351 R HA 0.593 4.933 4.340 -0.000 0.000 0.272 351 R C -1.047 175.332 176.300 0.131 0.000 1.032 351 R CA -1.187 55.007 56.100 0.156 0.000 0.874 351 R CB 1.050 31.424 30.300 0.123 0.000 1.256 351 R HN 0.073 nan 8.270 nan 0.000 0.468 352 I N 1.004 121.648 120.570 0.124 0.000 2.466 352 I HA 0.491 4.660 4.170 -0.000 0.000 0.289 352 I C -0.099 175.906 176.117 -0.187 0.000 1.026 352 I CA -0.959 60.240 61.300 -0.168 0.000 1.078 352 I CB 2.326 40.162 38.000 -0.273 0.000 1.249 352 I HN 0.886 nan 8.210 nan 0.000 0.429 353 G N 5.204 113.639 108.800 -0.608 0.000 2.400 353 G HA2 0.731 4.691 3.960 -0.000 0.000 0.333 353 G HA3 0.731 4.691 3.960 -0.000 0.000 0.333 353 G C -1.389 172.945 174.900 -0.944 0.000 1.143 353 G CA -0.241 44.267 45.100 -0.987 0.000 0.914 353 G HN 0.325 nan 8.290 nan 0.000 0.480 354 F N 0.417 120.006 119.950 -0.602 0.000 2.540 354 F HA 0.749 5.276 4.527 -0.000 0.000 0.317 354 F C 0.416 176.054 175.800 -0.269 0.000 1.104 354 F CA -0.572 57.195 58.000 -0.388 0.000 0.913 354 F CB 2.761 41.579 39.000 -0.304 0.000 1.170 354 F HN 0.712 nan 8.300 nan 0.000 0.450 355 A N 1.482 124.341 122.820 0.064 0.000 2.572 355 A HA 0.727 5.047 4.320 -0.000 0.000 0.295 355 A C -1.400 176.381 177.584 0.328 0.000 1.072 355 A CA -0.845 51.283 52.037 0.151 0.000 0.691 355 A CB 1.127 20.075 19.000 -0.086 0.000 1.291 355 A HN 0.463 nan 8.150 nan 0.000 0.404 356 V N 1.806 121.877 119.914 0.262 0.000 2.557 356 V HA 0.192 4.312 4.120 -0.000 0.000 0.301 356 V C 1.242 177.333 176.094 -0.005 0.000 1.026 356 V CA 0.575 62.907 62.300 0.053 0.000 1.137 356 V CB 0.970 32.734 31.823 -0.098 0.000 0.917 356 V HN 0.935 nan 8.190 nan 0.000 0.484 357 S N 3.947 119.599 115.700 -0.080 0.000 2.592 357 S HA 0.438 4.908 4.470 -0.000 0.000 0.271 357 S C 1.317 175.842 174.600 -0.124 0.000 1.326 357 S CA -0.031 58.153 58.200 -0.026 0.000 1.024 357 S CB 1.416 64.622 63.200 0.010 0.000 0.921 357 S HN 0.942 nan 8.310 nan 0.000 0.527 358 A N 2.087 124.867 122.820 -0.066 0.000 1.930 358 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 358 A C 1.739 179.392 177.584 0.115 0.000 1.175 358 A CA 1.311 53.325 52.037 -0.038 0.000 0.627 358 A CB -1.207 17.758 19.000 -0.059 0.000 0.815 358 A HN 1.222 nan 8.150 nan 0.000 0.443 359 c N 1.434 120.083 118.600 0.082 0.000 3.057 359 c HA 0.516 5.086 4.570 -0.000 0.000 0.563 359 c C 0.321 174.484 174.090 0.122 0.000 1.129 359 c CA -0.977 55.411 56.329 0.098 0.000 1.284 359 c CB -2.503 40.033 42.510 0.044 0.000 1.532 359 c HN 0.547 nan 8.230 nan 0.000 0.631 360 H N -0.639 118.381 119.070 -0.082 0.000 2.489 360 H HA 0.552 5.108 4.556 -0.000 0.000 0.322 360 H C -0.799 174.547 175.328 0.030 0.000 1.091 360 H CA -1.443 54.534 56.048 -0.119 0.000 1.291 360 H CB 0.857 30.456 29.762 -0.271 0.000 1.436 360 H HN 0.250 nan 8.280 nan 0.000 0.480 361 V N 7.092 126.980 119.914 -0.042 0.000 2.356 361 V HA 0.131 4.250 4.120 -0.000 0.000 0.258 361 V C 0.173 176.218 176.094 -0.081 0.000 1.065 361 V CA -0.243 62.012 62.300 -0.075 0.000 0.935 361 V CB -0.860 30.902 31.823 -0.101 0.000 1.061 361 V HN 0.935 nan 8.190 nan 0.000 0.484 362 H N 2.231 121.098 119.070 -0.337 0.000 2.865 362 H HA 0.722 5.278 4.556 -0.000 0.000 0.372 362 H C -0.872 174.302 175.328 -0.257 0.000 1.173 362 H CA -1.595 54.285 56.048 -0.280 0.000 1.147 362 H CB 1.756 31.390 29.762 -0.214 0.000 1.805 362 H HN 0.604 nan 8.280 nan 0.000 0.553 363 D N -0.703 119.557 120.400 -0.233 0.000 2.529 363 D HA 0.105 4.745 4.640 -0.000 0.000 0.273 363 D C 0.645 176.790 176.300 -0.259 0.000 1.197 363 D CA -0.778 53.072 54.000 -0.249 0.000 1.070 363 D CB 0.893 41.623 40.800 -0.116 0.000 1.134 363 D HN 0.729 nan 8.370 nan 0.000 0.590 364 E N -1.186 118.771 120.200 -0.404 0.000 2.416 364 E HA 0.114 4.464 4.350 -0.000 0.000 0.189 364 E C -0.114 176.033 176.600 -0.756 0.000 1.091 364 E CA 0.089 56.135 56.400 -0.589 0.000 0.889 364 E CB -0.507 28.759 29.700 -0.723 0.000 1.015 364 E HN 0.524 nan 8.360 nan 0.000 0.479 365 F N 0.018 119.971 119.950 0.005 0.000 2.334 365 F HA 0.349 4.876 4.527 0.000 0.000 0.269 365 F C 1.304 177.125 175.800 0.034 0.000 0.879 365 F CA -0.706 57.308 58.000 0.023 0.000 1.102 365 F CB 0.516 39.532 39.000 0.026 0.000 1.032 365 F HN -0.224 nan 8.300 nan 0.000 0.782 366 R N -0.130 120.503 120.500 0.222 0.000 2.797 366 R HA 0.687 5.027 4.340 -0.000 0.000 0.251 366 R C -0.863 175.500 176.300 0.105 0.000 1.107 366 R CA -0.496 55.689 56.100 0.141 0.000 1.084 366 R CB 1.826 32.200 30.300 0.125 0.000 1.205 366 R HN -0.089 nan 8.270 nan 0.000 0.515 367 T N -0.522 114.082 114.554 0.083 0.000 3.012 367 T HA 0.460 4.810 4.350 -0.000 0.000 0.330 367 T C -1.315 173.401 174.700 0.025 0.000 1.321 367 T CA -0.508 61.632 62.100 0.067 0.000 1.067 367 T CB 1.302 70.213 68.868 0.072 0.000 1.235 367 T HN 0.696 nan 8.240 nan 0.000 0.479 368 A N 2.487 125.293 122.820 -0.023 0.000 2.520 368 A HA 0.706 5.026 4.320 -0.000 0.000 0.235 368 A C 0.582 178.138 177.584 -0.046 0.000 1.065 368 A CA 0.388 52.380 52.037 -0.075 0.000 0.764 368 A CB -0.363 18.461 19.000 -0.293 0.000 1.002 368 A HN 1.603 nan 8.150 nan 0.000 0.502 369 A N 1.186 124.059 122.820 0.088 0.000 2.606 369 A HA 0.650 4.970 4.320 -0.000 0.000 0.293 369 A C -1.158 176.581 177.584 0.257 0.000 1.082 369 A CA -0.433 51.680 52.037 0.126 0.000 0.685 369 A CB 1.416 20.457 19.000 0.068 0.000 1.284 369 A HN 1.365 nan 8.150 nan 0.000 0.408 370 V N 1.749 121.777 119.914 0.191 0.000 2.376 370 V HA 0.479 4.599 4.120 -0.000 0.000 0.287 370 V C -0.458 175.591 176.094 -0.075 0.000 1.015 370 V CA -0.293 62.053 62.300 0.077 0.000 0.834 370 V CB 1.046 32.967 31.823 0.164 0.000 1.001 370 V HN 0.895 nan 8.190 nan 0.000 0.428 371 E N 2.732 122.813 120.200 -0.199 0.000 2.238 371 E HA 0.825 5.175 4.350 -0.000 0.000 0.267 371 E C 0.025 176.378 176.600 -0.412 0.000 0.887 371 E CA -0.607 55.680 56.400 -0.189 0.000 0.769 371 E CB 2.871 32.598 29.700 0.046 0.000 1.187 371 E HN 0.839 nan 8.360 nan 0.000 0.416 372 G N 1.999 110.392 108.800 -0.679 0.000 2.550 372 G HA2 0.470 4.430 3.960 -0.000 0.000 0.293 372 G HA3 0.470 4.430 3.960 -0.000 0.000 0.293 372 G C -2.880 171.833 174.900 -0.311 0.000 1.402 372 G CA -0.813 43.800 45.100 -0.812 0.000 0.784 372 G HN 0.368 nan 8.290 nan 0.000 0.482 373 P HA 0.706 nan 4.420 nan 0.000 0.279 373 P C -1.492 175.631 177.300 -0.295 0.000 1.252 373 P CA -0.371 62.708 63.100 -0.034 0.000 0.811 373 P CB 1.317 33.140 31.700 0.204 0.000 1.035 374 F N -0.762 119.211 119.950 0.039 0.000 2.577 374 F HA 0.360 4.887 4.527 -0.000 0.000 0.318 374 F C 0.257 176.097 175.800 0.067 0.000 1.065 374 F CA -0.912 57.126 58.000 0.064 0.000 0.929 374 F CB 1.767 40.837 39.000 0.116 0.000 1.237 374 F HN 0.033 nan 8.300 nan 0.000 0.468 375 V N -0.061 119.990 119.914 0.229 0.000 2.644 375 V HA 0.802 4.922 4.120 -0.000 0.000 0.295 375 V C -0.409 175.752 176.094 0.112 0.000 1.053 375 V CA -0.439 61.945 62.300 0.140 0.000 0.987 375 V CB 1.180 33.057 31.823 0.091 0.000 1.006 375 V HN 0.808 nan 8.190 nan 0.000 0.472 376 T N 4.553 119.152 114.554 0.075 0.000 3.578 376 T HA 0.453 4.803 4.350 -0.000 0.000 0.343 376 T C -0.675 174.045 174.700 0.033 0.000 1.126 376 T CA -0.479 61.642 62.100 0.034 0.000 1.092 376 T CB 1.054 69.931 68.868 0.016 0.000 1.160 376 T HN 0.565 nan 8.240 nan 0.000 0.469 377 L N 2.513 123.749 121.223 0.021 0.000 2.399 377 L HA 0.438 4.778 4.340 -0.000 0.000 0.266 377 L C 0.099 176.981 176.870 0.019 0.000 1.114 377 L CA -0.540 54.313 54.840 0.022 0.000 0.804 377 L CB 0.434 42.503 42.059 0.016 0.000 1.146 377 L HN 0.719 nan 8.230 nan 0.000 0.451 378 D N 1.786 122.199 120.400 0.022 0.000 2.689 378 D HA -0.224 4.416 4.640 -0.000 0.000 0.237 378 D C 0.942 177.258 176.300 0.027 0.000 1.148 378 D CA 0.796 54.809 54.000 0.022 0.000 0.656 378 D CB -0.648 40.161 40.800 0.015 0.000 1.050 378 D HN 0.577 nan 8.370 nan 0.000 0.426 379 M N -0.689 118.931 119.600 0.033 0.000 2.296 379 M HA -0.158 4.322 4.480 -0.000 0.000 0.265 379 M C 2.078 178.404 176.300 0.044 0.000 1.064 379 M CA 1.261 56.584 55.300 0.037 0.000 1.109 379 M CB 0.001 32.626 32.600 0.041 0.000 1.396 379 M HN -0.047 nan 8.290 nan 0.000 0.430 380 E N 1.027 121.251 120.200 0.040 0.000 2.110 380 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 380 E C 1.077 177.701 176.600 0.040 0.000 0.988 380 E CA 1.238 57.663 56.400 0.041 0.000 0.804 380 E CB -0.160 29.559 29.700 0.032 0.000 0.745 380 E HN 0.342 nan 8.360 nan 0.000 0.458 381 D N -1.032 119.387 120.400 0.033 0.000 2.392 381 D HA -0.077 4.562 4.640 -0.000 0.000 0.228 381 D C 0.920 177.248 176.300 0.045 0.000 1.003 381 D CA 0.315 54.333 54.000 0.029 0.000 0.917 381 D CB -0.232 40.580 40.800 0.019 0.000 0.890 381 D HN 0.273 nan 8.370 nan 0.000 0.532 382 c N 0.250 118.887 118.600 0.061 0.000 2.590 382 c HA 0.230 4.800 4.570 -0.000 0.000 0.272 382 c C 1.654 175.814 174.090 0.117 0.000 1.338 382 c CA -0.392 55.987 56.329 0.085 0.000 1.746 382 c CB -0.646 41.918 42.510 0.090 0.000 2.020 382 c HN 0.241 nan 8.230 nan 0.000 0.531 383 G N -0.685 108.180 108.800 0.107 0.000 2.442 383 G HA2 0.364 4.324 3.960 -0.000 0.000 0.249 383 G HA3 0.364 4.324 3.960 -0.000 0.000 0.249 383 G C -0.814 174.186 174.900 0.165 0.000 1.263 383 G CA 0.080 45.263 45.100 0.139 0.000 0.846 383 G HN 0.400 nan 8.290 nan 0.000 0.555 384 Y N 2.111 122.464 120.300 0.089 0.000 2.300 384 Y HA 0.419 4.968 4.550 -0.000 0.000 0.328 384 Y C 0.430 176.371 175.900 0.068 0.000 1.270 384 Y CA -0.416 57.740 58.100 0.093 0.000 1.352 384 Y CB 1.009 39.539 38.460 0.117 0.000 1.286 384 Y HN 0.534 nan 8.280 nan 0.000 0.536 385 N N 2.741 120.928 118.700 -0.856 0.000 3.278 385 N HA 0.549 5.289 4.740 -0.000 0.000 0.307 385 N C -1.165 173.934 175.510 -0.685 0.000 1.551 385 N CA 0.106 52.829 53.050 -0.545 0.000 0.794 385 N CB 1.412 39.728 38.487 -0.286 0.000 1.770 385 N HN 0.787 nan 8.380 nan 0.000 0.612 386 I N 0.000 120.392 120.570 -0.297 0.000 2.984 386 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 386 I CA 0.000 61.205 61.300 -0.158 0.000 1.566 386 I CB 0.000 37.912 38.000 -0.146 0.000 1.214 386 I HN 0.000 nan 8.210 nan 0.000 0.494