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 3k5f_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.650 176.600 0.084 0.000 1.382 1 E CA 0.000 56.442 56.400 0.071 0.000 0.976 1 E CB 0.000 29.751 29.700 0.085 0.000 0.812 2 M N 0.991 120.635 119.600 0.073 0.000 2.465 2 M HA 0.145 4.625 4.480 -0.000 0.000 0.249 2 M C 0.607 176.936 176.300 0.049 0.000 1.130 2 M CA 0.335 55.683 55.300 0.079 0.000 1.067 2 M CB 0.866 33.520 32.600 0.090 0.000 1.394 2 M HN -0.191 nan 8.290 nan 0.000 0.483 3 V N 2.468 122.402 119.914 0.033 0.000 2.694 3 V HA -0.122 3.998 4.120 -0.000 0.000 0.306 3 V C 0.696 176.783 176.094 -0.012 0.000 1.054 3 V CA 0.870 63.179 62.300 0.014 0.000 1.161 3 V CB 0.313 32.138 31.823 0.002 0.000 0.916 3 V HN 0.589 nan 8.190 nan 0.000 0.490 4 D N 2.994 123.387 120.400 -0.011 0.000 2.945 4 D HA -0.195 4.445 4.640 -0.000 0.000 0.225 4 D C 0.988 177.253 176.300 -0.059 0.000 1.158 4 D CA 1.128 55.109 54.000 -0.031 0.000 0.805 4 D CB -0.832 39.942 40.800 -0.043 0.000 1.098 4 D HN 0.890 nan 8.370 nan 0.000 0.426 5 N N 0.053 118.732 118.700 -0.034 0.000 2.449 5 N HA 0.007 4.747 4.740 -0.000 0.000 0.191 5 N C 0.376 175.878 175.510 -0.012 0.000 1.161 5 N CA 0.286 53.318 53.050 -0.029 0.000 0.863 5 N CB -0.059 38.462 38.487 0.056 0.000 0.980 5 N HN 0.417 nan 8.380 nan 0.000 0.458 6 L N -0.301 120.904 121.223 -0.030 0.000 2.342 6 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 6 L C 0.187 176.980 176.870 -0.128 0.000 1.008 6 L CA -0.878 53.927 54.840 -0.058 0.000 0.818 6 L CB 2.057 44.123 42.059 0.012 0.000 1.296 6 L HN 0.030 nan 8.230 nan 0.000 0.427 7 R N 0.391 120.659 120.500 -0.387 0.000 2.795 7 R HA 0.853 5.193 4.340 -0.000 0.000 0.268 7 R C -1.106 174.667 176.300 -0.878 0.000 1.041 7 R CA -0.262 55.541 56.100 -0.496 0.000 0.927 7 R CB 2.628 32.686 30.300 -0.404 0.000 1.235 7 R HN 0.814 nan 8.270 nan 0.000 0.463 8 G N 1.098 109.589 108.800 -0.515 0.000 2.324 8 G HA2 0.168 4.128 3.960 -0.000 0.000 0.293 8 G HA3 0.168 4.128 3.960 -0.000 0.000 0.293 8 G C -1.929 172.884 174.900 -0.146 0.000 1.297 8 G CA -0.850 44.076 45.100 -0.289 0.000 0.853 8 G HN 0.373 nan 8.290 nan 0.000 0.535 9 K N 0.278 120.642 120.400 -0.060 0.000 2.207 9 K HA 0.612 4.932 4.320 -0.000 0.000 0.255 9 K C 0.253 176.791 176.600 -0.103 0.000 0.941 9 K CA -0.540 55.713 56.287 -0.058 0.000 0.825 9 K CB 1.952 34.456 32.500 0.006 0.000 1.119 9 K HN 0.581 nan 8.250 nan 0.000 0.430 10 S N 1.132 116.779 115.700 -0.088 0.000 2.784 10 S HA 0.040 4.510 4.470 -0.000 0.000 0.322 10 S C 1.153 175.735 174.600 -0.031 0.000 1.234 10 S CA 1.499 59.660 58.200 -0.065 0.000 1.064 10 S CB -0.580 62.604 63.200 -0.026 0.000 0.787 10 S HN 0.881 nan 8.310 nan 0.000 0.506 11 G N 4.109 112.897 108.800 -0.020 0.000 2.162 11 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 11 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 11 G C 0.321 175.238 174.900 0.029 0.000 0.976 11 G CA 0.698 45.806 45.100 0.015 0.000 0.655 11 G HN 0.750 nan 8.290 nan 0.000 0.533 12 Q N -0.509 119.305 119.800 0.024 0.000 2.135 12 Q HA 0.473 4.813 4.340 -0.000 0.000 0.222 12 Q C 1.073 177.171 176.000 0.163 0.000 0.808 12 Q CA 0.236 56.111 55.803 0.120 0.000 1.049 12 Q CB 1.265 30.084 28.738 0.135 0.000 1.168 12 Q HN 1.663 nan 8.270 nan 0.000 0.483 13 G N 0.704 109.513 108.800 0.016 0.000 2.781 13 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.683 13 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.683 13 G C -1.233 173.593 174.900 -0.122 0.000 1.390 13 G CA -0.881 44.214 45.100 -0.010 0.000 0.850 13 G HN 0.164 nan 8.290 nan 0.000 0.557 14 Y N 0.007 120.245 120.300 -0.103 0.000 2.377 14 Y HA 0.684 5.234 4.550 -0.000 0.000 0.339 14 Y C 0.615 176.428 175.900 -0.145 0.000 1.011 14 Y CA -0.445 57.563 58.100 -0.154 0.000 1.093 14 Y CB 1.802 40.178 38.460 -0.141 0.000 1.201 14 Y HN 0.816 nan 8.280 nan 0.000 0.455 15 Y N 0.060 120.382 120.300 0.037 0.000 2.570 15 Y HA 0.845 5.395 4.550 -0.000 0.000 0.345 15 Y C -1.528 174.386 175.900 0.023 0.000 1.014 15 Y CA -1.800 56.288 58.100 -0.020 0.000 1.063 15 Y CB 0.888 39.358 38.460 0.016 0.000 1.272 15 Y HN 0.455 nan 8.280 nan 0.000 0.477 16 V N 1.484 121.526 119.914 0.214 0.000 2.960 16 V HA 0.438 4.558 4.120 -0.000 0.000 0.315 16 V C -0.822 175.388 176.094 0.193 0.000 1.087 16 V CA -0.911 61.477 62.300 0.146 0.000 0.982 16 V CB 1.863 33.702 31.823 0.026 0.000 1.039 16 V HN 0.992 nan 8.190 nan 0.000 0.437 17 E N 4.709 125.018 120.200 0.181 0.000 2.283 17 E HA 0.554 4.903 4.350 -0.000 0.000 0.278 17 E C -0.849 175.783 176.600 0.054 0.000 1.027 17 E CA -0.336 56.150 56.400 0.143 0.000 0.843 17 E CB 1.078 30.885 29.700 0.180 0.000 1.062 17 E HN 0.691 nan 8.360 nan 0.000 0.401 18 M N 1.753 121.369 119.600 0.027 0.000 2.716 18 M HA 0.383 4.863 4.480 -0.000 0.000 0.278 18 M C -0.870 175.432 176.300 0.003 0.000 1.281 18 M CA -0.936 54.357 55.300 -0.013 0.000 0.814 18 M CB 2.570 35.139 32.600 -0.051 0.000 1.719 18 M HN 0.620 nan 8.290 nan 0.000 0.457 19 T N -0.425 114.131 114.554 0.003 0.000 2.912 19 T HA 0.814 5.164 4.350 -0.000 0.000 0.299 19 T C -0.954 173.759 174.700 0.022 0.000 1.052 19 T CA -0.780 61.326 62.100 0.011 0.000 0.996 19 T CB 1.568 70.441 68.868 0.009 0.000 1.070 19 T HN 0.765 nan 8.240 nan 0.000 0.465 20 V N -1.078 118.838 119.914 0.003 0.000 2.925 20 V HA 1.009 5.129 4.120 -0.000 0.000 0.311 20 V C 0.512 176.648 176.094 0.070 0.000 1.104 20 V CA 0.038 62.332 62.300 -0.010 0.000 0.954 20 V CB 0.778 32.458 31.823 -0.238 0.000 1.022 20 V HN 2.188 nan 8.190 nan 0.000 0.427 21 G N 2.571 111.448 108.800 0.128 0.000 2.829 21 G HA2 0.120 4.080 3.960 -0.000 0.000 0.628 21 G HA3 0.120 4.080 3.960 -0.000 0.000 0.628 21 G C -0.359 174.613 174.900 0.119 0.000 1.412 21 G CA -0.228 44.983 45.100 0.185 0.000 0.864 21 G HN 1.910 nan 8.290 nan 0.000 0.544 22 S N 2.338 118.104 115.700 0.111 0.000 2.707 22 S HA 0.702 5.172 4.470 -0.000 0.000 0.303 22 S C -2.139 172.498 174.600 0.061 0.000 1.132 22 S CA -0.572 57.672 58.200 0.073 0.000 1.046 22 S CB 2.762 66.000 63.200 0.064 0.000 1.004 22 S HN 0.832 nan 8.310 nan 0.000 0.483 23 P HA 0.262 nan 4.420 nan 0.000 0.272 23 P C -2.911 174.417 177.300 0.046 0.000 1.230 23 P CA -1.548 61.574 63.100 0.037 0.000 0.788 23 P CB -0.769 30.944 31.700 0.022 0.000 0.949 24 P HA 0.088 nan 4.420 nan 0.000 0.263 24 P C -0.429 176.891 177.300 0.033 0.000 1.195 24 P CA 0.742 63.864 63.100 0.037 0.000 0.762 24 P CB 0.108 31.820 31.700 0.021 0.000 0.799 25 Q N 1.770 121.597 119.800 0.045 0.000 2.325 25 Q HA 0.289 4.629 4.340 -0.000 0.000 0.262 25 Q C -0.259 175.752 176.000 0.019 0.000 0.968 25 Q CA -0.421 55.404 55.803 0.038 0.000 0.877 25 Q CB 1.106 29.895 28.738 0.086 0.000 1.253 25 Q HN 0.353 nan 8.270 nan 0.000 0.448 26 T N 3.821 118.380 114.554 0.009 0.000 2.832 26 T HA 0.509 4.859 4.350 -0.000 0.000 0.296 26 T C -0.253 174.451 174.700 0.007 0.000 0.968 26 T CA -0.067 62.038 62.100 0.009 0.000 1.107 26 T CB 0.260 69.134 68.868 0.010 0.000 0.916 26 T HN 0.351 nan 8.240 nan 0.000 0.517 27 L N 3.049 124.281 121.223 0.014 0.000 2.518 27 L HA 0.452 4.792 4.340 -0.000 0.000 0.257 27 L C -0.660 176.226 176.870 0.027 0.000 0.980 27 L CA -1.245 53.601 54.840 0.010 0.000 0.837 27 L CB 2.155 44.219 42.059 0.009 0.000 1.410 27 L HN 0.429 nan 8.230 nan 0.000 0.410 28 N N 2.833 121.530 118.700 -0.005 0.000 2.422 28 N HA 0.474 5.214 4.740 -0.000 0.000 0.266 28 N C -1.026 174.527 175.510 0.073 0.000 1.007 28 N CA -0.353 52.694 53.050 -0.005 0.000 0.941 28 N CB 1.763 40.043 38.487 -0.345 0.000 1.115 28 N HN 0.310 nan 8.380 nan 0.000 0.492 29 I N 2.709 123.352 120.570 0.122 0.000 2.362 29 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 29 I C 0.521 176.645 176.117 0.012 0.000 0.994 29 I CA -0.809 60.544 61.300 0.088 0.000 1.158 29 I CB 1.306 39.349 38.000 0.073 0.000 1.315 29 I HN 0.304 nan 8.210 nan 0.000 0.451 30 L N 7.093 128.197 121.223 -0.198 0.000 2.499 30 L HA 0.144 4.484 4.340 -0.000 0.000 0.273 30 L C -0.201 176.526 176.870 -0.239 0.000 1.195 30 L CA 0.021 54.627 54.840 -0.390 0.000 0.882 30 L CB 0.806 42.231 42.059 -1.057 0.000 1.133 30 L HN 0.322 nan 8.230 nan 0.000 0.483 31 V N 4.840 124.650 119.914 -0.174 0.000 2.372 31 V HA 0.145 4.264 4.120 -0.000 0.000 0.261 31 V C -0.336 175.653 176.094 -0.174 0.000 1.055 31 V CA -0.125 62.068 62.300 -0.179 0.000 0.930 31 V CB 0.913 32.640 31.823 -0.160 0.000 1.031 31 V HN 0.709 nan 8.190 nan 0.000 0.479 32 D N 3.202 123.502 120.400 -0.168 0.000 2.454 32 D HA 0.251 4.891 4.640 -0.000 0.000 0.247 32 D C 1.184 177.438 176.300 -0.077 0.000 1.129 32 D CA -0.200 53.729 54.000 -0.118 0.000 0.877 32 D CB 1.638 42.372 40.800 -0.111 0.000 1.082 32 D HN 0.577 nan 8.370 nan 0.000 0.537 33 T N -0.205 114.309 114.554 -0.066 0.000 3.160 33 T HA 0.102 4.452 4.350 -0.000 0.000 0.257 33 T C 1.647 176.463 174.700 0.193 0.000 1.147 33 T CA 0.328 62.444 62.100 0.027 0.000 1.064 33 T CB 0.198 68.977 68.868 -0.147 0.000 0.949 33 T HN 0.299 nan 8.240 nan 0.000 0.526 34 G N 0.978 109.855 108.800 0.129 0.000 3.042 34 G HA2 0.375 4.335 3.960 -0.000 0.000 0.212 34 G HA3 0.375 4.335 3.960 -0.000 0.000 0.212 34 G C 0.474 175.481 174.900 0.179 0.000 1.166 34 G CA 0.202 45.423 45.100 0.202 0.000 0.767 34 G HN 0.766 nan 8.290 nan 0.000 0.546 35 S N -1.959 113.802 115.700 0.101 0.000 2.720 35 S HA 0.658 5.128 4.470 -0.000 0.000 0.287 35 S C 0.017 174.642 174.600 0.041 0.000 1.168 35 S CA -0.250 58.005 58.200 0.091 0.000 0.832 35 S CB 1.894 65.267 63.200 0.288 0.000 1.166 35 S HN -0.083 nan 8.310 nan 0.000 0.493 36 S N 0.090 115.821 115.700 0.051 0.000 2.900 36 S HA 0.378 4.848 4.470 -0.000 0.000 0.253 36 S C -0.570 174.111 174.600 0.134 0.000 1.029 36 S CA -0.451 57.783 58.200 0.057 0.000 1.096 36 S CB -0.370 62.837 63.200 0.012 0.000 1.067 36 S HN 0.681 nan 8.310 nan 0.000 0.610 37 N N 1.326 120.145 118.700 0.198 0.000 2.399 37 N HA 0.457 5.197 4.740 -0.000 0.000 0.295 37 N C -1.321 174.400 175.510 0.351 0.000 1.048 37 N CA -0.422 52.795 53.050 0.280 0.000 0.886 37 N CB 1.065 39.757 38.487 0.341 0.000 1.185 37 N HN 0.291 nan 8.380 nan 0.000 0.487 38 F N 2.151 122.179 119.950 0.131 0.000 2.391 38 F HA 0.684 5.211 4.527 -0.000 0.000 0.359 38 F C -0.442 175.362 175.800 0.006 0.000 1.122 38 F CA -0.662 57.368 58.000 0.049 0.000 1.120 38 F CB 0.405 39.434 39.000 0.049 0.000 1.142 38 F HN 0.458 nan 8.300 nan 0.000 0.483 39 A N 5.734 128.449 122.820 -0.176 0.000 2.515 39 A HA 0.752 5.072 4.320 -0.000 0.000 0.298 39 A C -1.504 175.831 177.584 -0.415 0.000 1.059 39 A CA -0.520 51.221 52.037 -0.494 0.000 0.698 39 A CB 1.792 20.259 19.000 -0.889 0.000 1.289 39 A HN 1.016 nan 8.150 nan 0.000 0.404 40 V N -0.723 118.961 119.914 -0.383 0.000 2.971 40 V HA 0.916 5.036 4.120 -0.000 0.000 0.309 40 V C 0.328 176.430 176.094 0.013 0.000 1.130 40 V CA -0.218 62.004 62.300 -0.130 0.000 0.964 40 V CB 1.266 32.956 31.823 -0.221 0.000 1.029 40 V HN 1.830 nan 8.190 nan 0.000 0.427 41 G N 1.701 110.608 108.800 0.178 0.000 2.305 41 G HA2 0.521 4.481 3.960 -0.000 0.000 0.243 41 G HA3 0.521 4.481 3.960 -0.000 0.000 0.243 41 G C 0.530 175.497 174.900 0.111 0.000 1.288 41 G CA 0.174 45.355 45.100 0.136 0.000 0.901 41 G HN 2.017 nan 8.290 nan 0.000 0.516 42 A N 1.325 124.158 122.820 0.021 0.000 2.624 42 A HA 0.783 5.103 4.320 -0.000 0.000 0.287 42 A C 0.641 178.040 177.584 -0.310 0.000 1.087 42 A CA 0.718 52.758 52.037 0.007 0.000 0.964 42 A CB 0.117 19.118 19.000 0.003 0.000 1.231 42 A HN 1.920 nan 8.150 nan 0.000 0.551 43 A N -0.061 122.404 122.820 -0.591 0.000 2.604 43 A HA 0.737 5.057 4.320 -0.000 0.000 0.295 43 A C -3.294 173.797 177.584 -0.822 0.000 1.067 43 A CA -1.335 50.224 52.037 -0.796 0.000 0.683 43 A CB 0.467 19.280 19.000 -0.312 0.000 1.281 43 A HN 0.021 nan 8.150 nan 0.000 0.407 44 P HA 0.218 nan 4.420 nan 0.000 0.266 44 P C -0.739 176.506 177.300 -0.092 0.000 1.186 44 P CA 0.754 63.698 63.100 -0.261 0.000 0.767 44 P CB 0.159 31.787 31.700 -0.120 0.000 0.820 45 H N 2.238 121.223 119.070 -0.142 0.000 3.123 45 H HA 0.147 4.703 4.556 -0.000 0.000 0.346 45 H C -2.205 173.034 175.328 -0.149 0.000 1.138 45 H CA -1.492 54.464 56.048 -0.152 0.000 1.273 45 H CB 1.794 31.454 29.762 -0.170 0.000 1.926 45 H HN 0.154 nan 8.280 nan 0.000 0.524 46 P HA -0.109 nan 4.420 nan 0.000 0.218 46 P C 0.701 178.076 177.300 0.125 0.000 1.147 46 P CA 1.593 64.533 63.100 -0.267 0.000 0.827 46 P CB -0.018 31.301 31.700 -0.635 0.000 0.778 47 F N -2.893 117.179 119.950 0.204 0.000 2.682 47 F HA 0.216 4.743 4.527 -0.000 0.000 0.308 47 F C 0.824 176.528 175.800 -0.160 0.000 1.093 47 F CA -0.710 57.311 58.000 0.036 0.000 1.244 47 F CB 0.422 39.438 39.000 0.026 0.000 1.052 47 F HN -0.259 nan 8.300 nan 0.000 0.573 48 L N 0.877 122.105 121.223 0.008 0.000 2.260 48 L HA 0.230 4.570 4.340 -0.000 0.000 0.289 48 L C 1.030 177.919 176.870 0.033 0.000 1.057 48 L CA -0.197 54.529 54.840 -0.190 0.000 0.811 48 L CB 0.916 42.805 42.059 -0.283 0.000 1.184 48 L HN 0.257 nan 8.230 nan 0.000 0.429 49 H N 3.429 122.436 119.070 -0.105 0.000 2.395 49 H HA -0.001 4.555 4.556 0.000 0.000 0.299 49 H C 0.376 175.662 175.328 -0.070 0.000 1.070 49 H CA 0.482 56.484 56.048 -0.075 0.000 1.356 49 H CB 0.318 30.023 29.762 -0.096 0.000 1.401 49 H HN 0.545 nan 8.280 nan 0.000 0.524 50 R N -0.603 119.919 120.500 0.036 0.000 2.747 50 R HA 0.374 4.714 4.340 -0.000 0.000 0.272 50 R C -1.912 174.385 176.300 -0.006 0.000 1.032 50 R CA -1.027 55.035 56.100 -0.062 0.000 0.896 50 R CB 1.523 31.771 30.300 -0.088 0.000 1.253 50 R HN 0.088 nan 8.270 nan 0.000 0.461 51 Y N -2.518 117.754 120.300 -0.047 0.000 2.689 51 Y HA 0.481 5.031 4.550 0.000 0.000 0.333 51 Y C -1.644 174.280 175.900 0.041 0.000 1.208 51 Y CA -1.745 56.334 58.100 -0.034 0.000 1.055 51 Y CB 0.529 38.950 38.460 -0.065 0.000 1.304 51 Y HN 0.606 nan 8.280 nan 0.000 0.455 52 Y N 2.770 123.160 120.300 0.150 0.000 2.496 52 Y HA 0.339 4.889 4.550 -0.000 0.000 0.334 52 Y C -0.503 175.456 175.900 0.098 0.000 1.080 52 Y CA -0.555 57.571 58.100 0.043 0.000 1.355 52 Y CB 0.792 39.237 38.460 -0.024 0.000 1.193 52 Y HN 0.689 nan 8.280 nan 0.000 0.523 53 Q N 7.252 126.967 119.800 -0.142 0.000 2.462 53 Q HA 0.272 4.612 4.340 -0.000 0.000 0.247 53 Q C 0.925 176.591 176.000 -0.557 0.000 1.044 53 Q CA -0.451 55.191 55.803 -0.270 0.000 0.803 53 Q CB 1.018 29.673 28.738 -0.139 0.000 1.190 53 Q HN 0.819 nan 8.270 nan 0.000 0.507 54 R N 1.112 121.064 120.500 -0.914 0.000 2.105 54 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 54 R C 2.185 178.178 176.300 -0.511 0.000 1.135 54 R CA 1.723 57.191 56.100 -1.052 0.000 0.967 54 R CB 0.043 29.480 30.300 -1.437 0.000 0.861 54 R HN 0.624 nan 8.270 nan 0.000 0.442 55 Q N 1.062 120.673 119.800 -0.315 0.000 2.181 55 Q HA -0.170 4.170 4.340 -0.000 0.000 0.205 55 Q C 1.709 177.664 176.000 -0.076 0.000 0.980 55 Q CA 1.520 57.243 55.803 -0.133 0.000 0.862 55 Q CB -0.316 28.367 28.738 -0.091 0.000 0.905 55 Q HN 0.441 nan 8.270 nan 0.000 0.429 56 L N 1.188 122.354 121.223 -0.095 0.000 2.599 56 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 56 L C 1.047 177.917 176.870 0.000 0.000 1.141 56 L CA -0.041 54.774 54.840 -0.041 0.000 0.877 56 L CB 0.116 42.147 42.059 -0.046 0.000 1.009 56 L HN 0.022 nan 8.230 nan 0.000 0.447 57 S N -0.564 115.143 115.700 0.012 0.000 2.433 57 S HA 0.211 4.681 4.470 -0.000 0.000 0.310 57 S C 1.123 175.798 174.600 0.126 0.000 1.097 57 S CA -0.466 57.791 58.200 0.094 0.000 1.103 57 S CB 1.408 64.713 63.200 0.175 0.000 0.992 57 S HN 0.286 nan 8.310 nan 0.000 0.469 58 S N 2.859 118.619 115.700 0.100 0.000 2.496 58 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 58 S C 1.355 176.014 174.600 0.099 0.000 0.996 58 S CA 0.895 59.148 58.200 0.089 0.000 0.927 58 S CB -0.619 62.616 63.200 0.058 0.000 0.774 58 S HN 0.831 nan 8.310 nan 0.000 0.524 59 T N -1.927 112.701 114.554 0.123 0.000 3.086 59 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 59 T C 0.247 175.034 174.700 0.145 0.000 1.074 59 T CA -0.537 61.628 62.100 0.109 0.000 0.988 59 T CB -0.688 68.240 68.868 0.099 0.000 0.988 59 T HN 0.443 nan 8.240 nan 0.000 0.530 60 Y N 3.229 123.575 120.300 0.078 0.000 2.511 60 Y HA 0.410 4.960 4.550 -0.000 0.000 0.332 60 Y C 0.060 175.998 175.900 0.063 0.000 1.177 60 Y CA -1.163 56.993 58.100 0.093 0.000 1.422 60 Y CB 0.428 38.933 38.460 0.075 0.000 1.271 60 Y HN 0.042 nan 8.280 nan 0.000 0.550 61 R N 4.911 124.926 120.500 -0.808 0.000 2.502 61 R HA 0.165 4.505 4.340 -0.000 0.000 0.298 61 R C -1.659 174.136 176.300 -0.843 0.000 1.018 61 R CA -0.996 54.695 56.100 -0.682 0.000 0.899 61 R CB 1.207 31.354 30.300 -0.256 0.000 1.181 61 R HN 0.683 nan 8.270 nan 0.000 0.444 62 D N 2.998 122.956 120.400 -0.737 0.000 2.351 62 D HA 0.067 4.707 4.640 -0.000 0.000 0.251 62 D C 0.646 176.881 176.300 -0.110 0.000 1.137 62 D CA -0.159 53.668 54.000 -0.288 0.000 0.879 62 D CB 1.094 41.867 40.800 -0.045 0.000 1.181 62 D HN 0.478 nan 8.370 nan 0.000 0.448 63 L N 3.398 124.609 121.223 -0.021 0.000 2.591 63 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 63 L C 0.799 177.682 176.870 0.022 0.000 1.133 63 L CA -0.147 54.695 54.840 0.004 0.000 0.880 63 L CB -0.245 41.834 42.059 0.032 0.000 1.033 63 L HN 0.553 nan 8.230 nan 0.000 0.450 64 R N 0.927 121.447 120.500 0.034 0.000 3.264 64 R HA -0.194 4.146 4.340 -0.000 0.000 0.251 64 R C -0.135 176.189 176.300 0.040 0.000 0.971 64 R CA 0.625 56.747 56.100 0.037 0.000 0.658 64 R CB -1.550 28.763 30.300 0.022 0.000 1.095 64 R HN 0.247 nan 8.270 nan 0.000 0.443 65 K N -0.163 120.269 120.400 0.054 0.000 2.571 65 K HA 0.354 4.674 4.320 -0.000 0.000 0.252 65 K C -0.016 176.628 176.600 0.072 0.000 0.956 65 K CA -0.031 56.289 56.287 0.054 0.000 0.822 65 K CB 1.634 34.164 32.500 0.050 0.000 1.286 65 K HN 0.178 nan 8.250 nan 0.000 0.439 66 G N 1.274 110.114 108.800 0.068 0.000 2.616 66 G HA2 0.514 4.474 3.960 -0.000 0.000 0.268 66 G HA3 0.514 4.474 3.960 -0.000 0.000 0.268 66 G C -1.080 173.881 174.900 0.102 0.000 1.213 66 G CA -0.406 44.746 45.100 0.086 0.000 0.926 66 G HN 0.410 nan 8.290 nan 0.000 0.523 67 V N -0.084 119.913 119.914 0.139 0.000 2.969 67 V HA 0.658 4.778 4.120 -0.000 0.000 0.304 67 V C -2.112 174.071 176.094 0.148 0.000 1.192 67 V CA -0.932 61.453 62.300 0.142 0.000 0.962 67 V CB 1.873 33.812 31.823 0.193 0.000 1.045 67 V HN 0.896 nan 8.190 nan 0.000 0.428 68 Y N 5.127 125.336 120.300 -0.151 0.000 2.442 68 Y HA 0.832 5.382 4.550 0.000 0.000 0.344 68 Y C -1.363 174.176 175.900 -0.602 0.000 0.976 68 Y CA -0.743 57.160 58.100 -0.328 0.000 1.040 68 Y CB 2.273 40.604 38.460 -0.215 0.000 1.228 68 Y HN 0.504 nan 8.280 nan 0.000 0.451 69 V N 8.550 127.404 119.914 -1.767 0.000 2.524 69 V HA 0.494 4.614 4.120 -0.000 0.000 0.297 69 V C -2.653 172.308 176.094 -1.888 0.000 1.035 69 V CA -1.449 59.780 62.300 -1.785 0.000 0.867 69 V CB 2.266 32.864 31.823 -2.042 0.000 1.004 69 V HN 0.687 nan 8.190 nan 0.000 0.426 70 P HA 0.568 nan 4.420 nan 0.000 0.305 70 P C -1.794 175.119 177.300 -0.644 0.000 1.378 70 P CA -0.531 62.047 63.100 -0.870 0.000 0.926 70 P CB 1.825 33.243 31.700 -0.470 0.000 1.051 71 Y N -0.246 119.921 120.300 -0.222 0.000 2.654 71 Y HA 0.299 4.849 4.550 0.000 0.000 0.327 71 Y C 2.368 178.247 175.900 -0.034 0.000 1.122 71 Y CA -0.506 57.540 58.100 -0.089 0.000 1.227 71 Y CB 0.012 38.463 38.460 -0.015 0.000 1.370 71 Y HN 0.203 nan 8.280 nan 0.000 0.528 72 T N -0.198 114.468 114.554 0.187 0.000 2.737 72 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 72 T C 0.295 175.054 174.700 0.099 0.000 1.040 72 T CA 1.632 63.788 62.100 0.094 0.000 1.142 72 T CB -0.180 68.723 68.868 0.059 0.000 0.861 72 T HN 0.464 nan 8.240 nan 0.000 0.456 73 Q N -0.693 119.198 119.800 0.152 0.000 2.263 73 Q HA 0.477 4.817 4.340 -0.000 0.000 0.266 73 Q C -0.700 175.445 176.000 0.241 0.000 1.002 73 Q CA -0.178 55.716 55.803 0.151 0.000 0.790 73 Q CB 1.669 30.479 28.738 0.119 0.000 1.272 73 Q HN 0.422 nan 8.270 nan 0.000 0.435 74 G N 2.741 111.671 108.800 0.217 0.000 2.663 74 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.686 74 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.686 74 G C -1.515 173.476 174.900 0.152 0.000 1.246 74 G CA -0.262 45.011 45.100 0.288 0.000 0.795 74 G HN 0.803 nan 8.290 nan 0.000 0.627 75 K N -0.633 119.784 120.400 0.028 0.000 2.625 75 K HA 0.754 5.074 4.320 -0.000 0.000 0.284 75 K C -0.646 175.804 176.600 -0.250 0.000 0.984 75 K CA -0.963 55.118 56.287 -0.344 0.000 0.865 75 K CB 1.628 33.972 32.500 -0.261 0.000 1.468 75 K HN 1.719 nan 8.250 nan 0.000 0.407 76 W N 0.505 121.549 121.300 -0.428 0.000 3.025 76 W HA 0.560 5.220 4.660 0.000 0.000 0.343 76 W C -1.667 174.756 176.519 -0.160 0.000 1.246 76 W CA -0.745 56.435 57.345 -0.275 0.000 1.178 76 W CB 1.006 30.205 29.460 -0.435 0.000 1.463 76 W HN 0.921 nan 8.180 nan 0.000 0.578 77 E N 1.012 121.485 120.200 0.455 0.000 2.408 77 E HA 0.823 5.173 4.350 -0.000 0.000 0.275 77 E C -0.636 176.204 176.600 0.400 0.000 0.935 77 E CA -0.850 55.788 56.400 0.397 0.000 0.775 77 E CB 2.484 32.347 29.700 0.272 0.000 1.277 77 E HN 0.863 nan 8.360 nan 0.000 0.455 78 G N 0.527 109.521 108.800 0.324 0.000 2.490 78 G HA2 0.346 4.306 3.960 -0.000 0.000 0.308 78 G HA3 0.346 4.306 3.960 -0.000 0.000 0.308 78 G C -1.701 173.298 174.900 0.165 0.000 1.286 78 G CA -0.732 44.491 45.100 0.204 0.000 0.825 78 G HN 0.517 nan 8.290 nan 0.000 0.479 79 E N -0.062 120.214 120.200 0.126 0.000 2.166 79 E HA 0.633 4.983 4.350 -0.000 0.000 0.275 79 E C -0.230 176.455 176.600 0.143 0.000 0.941 79 E CA -0.578 55.897 56.400 0.124 0.000 0.784 79 E CB 1.231 30.997 29.700 0.110 0.000 1.115 79 E HN 0.443 nan 8.360 nan 0.000 0.399 80 L N 3.240 124.546 121.223 0.137 0.000 2.417 80 L HA 0.734 5.074 4.340 -0.000 0.000 0.268 80 L C 0.773 177.731 176.870 0.148 0.000 1.158 80 L CA 0.112 55.034 54.840 0.137 0.000 0.819 80 L CB 1.088 43.216 42.059 0.114 0.000 1.112 80 L HN 0.743 nan 8.230 nan 0.000 0.458 81 G N 0.169 109.065 108.800 0.159 0.000 2.506 81 G HA2 0.517 4.477 3.960 -0.000 0.000 0.292 81 G HA3 0.517 4.477 3.960 -0.000 0.000 0.292 81 G C -1.261 173.722 174.900 0.139 0.000 1.425 81 G CA -0.218 44.967 45.100 0.141 0.000 0.788 81 G HN 0.579 nan 8.290 nan 0.000 0.490 82 T N -1.755 112.844 114.554 0.076 0.000 2.908 82 T HA 0.797 5.147 4.350 -0.000 0.000 0.290 82 T C -1.295 173.497 174.700 0.153 0.000 1.034 82 T CA -0.634 61.531 62.100 0.108 0.000 1.010 82 T CB 2.874 71.775 68.868 0.055 0.000 1.068 82 T HN 0.667 nan 8.240 nan 0.000 0.481 83 D N -0.056 120.450 120.400 0.177 0.000 2.692 83 D HA 0.328 4.968 4.640 -0.000 0.000 0.290 83 D C -1.069 175.324 176.300 0.155 0.000 1.281 83 D CA -0.678 53.440 54.000 0.197 0.000 0.804 83 D CB 1.716 42.693 40.800 0.296 0.000 1.331 83 D HN 0.671 nan 8.370 nan 0.000 0.432 84 L N 1.084 122.388 121.223 0.136 0.000 2.331 84 L HA 0.523 4.863 4.340 -0.000 0.000 0.278 84 L C -0.179 176.765 176.870 0.124 0.000 1.106 84 L CA -0.602 54.304 54.840 0.110 0.000 0.824 84 L CB 1.174 43.282 42.059 0.082 0.000 1.142 84 L HN 0.093 nan 8.230 nan 0.000 0.443 85 V N 2.113 122.115 119.914 0.146 0.000 2.735 85 V HA 0.592 4.712 4.120 -0.000 0.000 0.310 85 V C -0.246 175.927 176.094 0.131 0.000 1.061 85 V CA -0.445 61.954 62.300 0.166 0.000 0.913 85 V CB 2.165 34.167 31.823 0.299 0.000 1.005 85 V HN 0.830 nan 8.190 nan 0.000 0.428 86 S N 2.938 118.684 115.700 0.078 0.000 2.588 86 S HA 0.734 5.204 4.470 -0.000 0.000 0.275 86 S C -0.952 173.654 174.600 0.011 0.000 1.130 86 S CA -0.538 57.692 58.200 0.050 0.000 0.855 86 S CB 1.921 65.135 63.200 0.023 0.000 1.116 86 S HN 0.561 nan 8.310 nan 0.000 0.472 87 I N 2.750 123.325 120.570 0.008 0.000 2.464 87 I HA 0.274 4.444 4.170 -0.000 0.000 0.277 87 I C -2.063 174.033 176.117 -0.035 0.000 1.040 87 I CA -2.163 59.128 61.300 -0.015 0.000 1.153 87 I CB 1.717 39.721 38.000 0.007 0.000 1.274 87 I HN 0.382 nan 8.210 nan 0.000 0.469 88 P HA -0.214 nan 4.420 nan 0.000 0.216 88 P C 0.658 177.787 177.300 -0.286 0.000 1.167 88 P CA 1.641 64.603 63.100 -0.231 0.000 0.914 88 P CB 0.048 31.544 31.700 -0.341 0.000 0.793 89 H N -1.135 117.951 119.070 0.026 0.000 2.655 89 H HA 0.491 5.047 4.556 -0.000 0.000 0.309 89 H C 1.064 176.409 175.328 0.029 0.000 1.180 89 H CA 0.259 56.324 56.048 0.028 0.000 1.087 89 H CB -0.433 29.347 29.762 0.029 0.000 1.494 89 H HN 0.152 nan 8.280 nan 0.000 0.515 90 G N 0.515 109.366 108.800 0.086 0.000 3.085 90 G HA2 0.326 4.286 3.960 -0.000 0.000 0.264 90 G HA3 0.326 4.286 3.960 -0.000 0.000 0.264 90 G C -2.675 172.260 174.900 0.059 0.000 1.206 90 G CA -1.254 43.893 45.100 0.078 0.000 0.809 90 G HN -0.050 nan 8.290 nan 0.000 0.592 91 P HA 0.146 nan 4.420 nan 0.000 0.266 91 P C -0.528 176.786 177.300 0.022 0.000 1.195 91 P CA -0.020 63.103 63.100 0.039 0.000 0.768 91 P CB 0.501 32.219 31.700 0.031 0.000 0.838 92 N N 2.589 121.299 118.700 0.016 0.000 3.178 92 N HA 0.228 4.968 4.740 -0.000 0.000 0.300 92 N C -0.683 174.824 175.510 -0.006 0.000 1.242 92 N CA -0.139 52.914 53.050 0.005 0.000 1.192 92 N CB -0.616 37.875 38.487 0.008 0.000 1.463 92 N HN 0.142 nan 8.380 nan 0.000 0.539 93 V N -2.006 117.903 119.914 -0.009 0.000 3.182 93 V HA 0.739 4.859 4.120 -0.000 0.000 0.308 93 V C -0.250 175.837 176.094 -0.011 0.000 1.240 93 V CA -0.805 61.481 62.300 -0.023 0.000 1.063 93 V CB 1.918 33.713 31.823 -0.047 0.000 1.076 93 V HN 0.079 nan 8.190 nan 0.000 0.446 94 T N 1.431 115.973 114.554 -0.020 0.000 2.921 94 T HA 0.784 5.134 4.350 -0.000 0.000 0.297 94 T C -0.740 173.949 174.700 -0.017 0.000 1.013 94 T CA -0.195 61.905 62.100 0.000 0.000 0.990 94 T CB 1.479 70.351 68.868 0.007 0.000 1.023 94 T HN 1.792 nan 8.240 nan 0.000 0.447 95 V N 1.038 120.952 119.914 0.000 0.000 3.114 95 V HA 0.755 4.875 4.120 -0.000 0.000 0.308 95 V C -0.709 175.398 176.094 0.021 0.000 1.168 95 V CA -1.517 60.764 62.300 -0.031 0.000 1.015 95 V CB 2.133 33.879 31.823 -0.128 0.000 1.050 95 V HN 0.851 nan 8.190 nan 0.000 0.433 96 R N 1.885 122.390 120.500 0.008 0.000 2.221 96 R HA 0.814 5.154 4.340 -0.000 0.000 0.327 96 R C -0.279 176.053 176.300 0.053 0.000 1.033 96 R CA 0.440 56.569 56.100 0.048 0.000 0.887 96 R CB 0.935 31.253 30.300 0.031 0.000 1.057 96 R HN 1.332 nan 8.270 nan 0.000 0.455 97 A N 3.994 126.894 122.820 0.134 0.000 2.479 97 A HA 0.445 4.765 4.320 -0.000 0.000 0.296 97 A C -1.096 176.624 177.584 0.226 0.000 1.121 97 A CA -1.080 51.063 52.037 0.177 0.000 0.743 97 A CB 1.335 20.518 19.000 0.305 0.000 1.323 97 A HN 0.775 nan 8.150 nan 0.000 0.415 98 N N 0.204 119.039 118.700 0.224 0.000 2.518 98 N HA 0.432 5.172 4.740 -0.000 0.000 0.266 98 N C -0.896 174.762 175.510 0.246 0.000 1.196 98 N CA 0.606 53.777 53.050 0.202 0.000 0.947 98 N CB 0.676 39.267 38.487 0.172 0.000 1.098 98 N HN 0.514 nan 8.380 nan 0.000 0.450 99 I N 0.604 121.253 120.570 0.132 0.000 2.571 99 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 99 I C -0.501 175.606 176.117 -0.017 0.000 1.115 99 I CA -0.999 60.267 61.300 -0.056 0.000 1.045 99 I CB 2.013 39.924 38.000 -0.149 0.000 1.238 99 I HN 0.368 nan 8.210 nan 0.000 0.424 100 A N 4.839 127.590 122.820 -0.114 0.000 2.260 100 A HA 0.780 5.100 4.320 -0.000 0.000 0.312 100 A C 0.187 177.680 177.584 -0.151 0.000 1.321 100 A CA -0.457 51.547 52.037 -0.054 0.000 0.928 100 A CB 0.629 19.620 19.000 -0.014 0.000 1.158 100 A HN 0.805 nan 8.150 nan 0.000 0.542 101 A N 4.078 126.896 122.820 -0.002 0.000 2.376 101 A HA 0.516 4.836 4.320 -0.000 0.000 0.298 101 A C 0.140 177.707 177.584 -0.028 0.000 1.271 101 A CA -0.302 51.748 52.037 0.021 0.000 0.926 101 A CB -0.527 18.516 19.000 0.071 0.000 1.141 101 A HN 0.771 nan 8.150 nan 0.000 0.539 102 I N 3.680 124.186 120.570 -0.107 0.000 2.494 102 I HA 0.008 4.178 4.170 -0.000 0.000 0.289 102 I C 1.583 177.723 176.117 0.040 0.000 1.106 102 I CA 0.362 61.623 61.300 -0.065 0.000 1.369 102 I CB 0.723 38.642 38.000 -0.135 0.000 1.410 102 I HN 0.842 nan 8.210 nan 0.000 0.523 103 T N 1.330 115.930 114.554 0.077 0.000 3.023 103 T HA 0.250 4.600 4.350 -0.000 0.000 0.249 103 T C 0.598 175.357 174.700 0.099 0.000 1.050 103 T CA 0.025 62.157 62.100 0.053 0.000 1.088 103 T CB 0.388 69.280 68.868 0.040 0.000 0.946 103 T HN 0.529 nan 8.240 nan 0.000 0.480 104 E N 0.907 121.202 120.200 0.159 0.000 2.331 104 E HA 0.570 4.920 4.350 -0.000 0.000 0.275 104 E C -1.382 175.363 176.600 0.242 0.000 0.895 104 E CA -0.665 55.846 56.400 0.185 0.000 0.753 104 E CB 2.522 32.306 29.700 0.140 0.000 1.216 104 E HN 0.418 nan 8.360 nan 0.000 0.434 105 S N 1.442 117.300 115.700 0.263 0.000 2.596 105 S HA 0.614 5.083 4.470 -0.000 0.000 0.270 105 S C -1.637 173.115 174.600 0.254 0.000 1.155 105 S CA -0.954 57.398 58.200 0.253 0.000 0.827 105 S CB 2.397 65.733 63.200 0.226 0.000 1.130 105 S HN 0.427 nan 8.310 nan 0.000 0.467 106 D N 0.214 120.749 120.400 0.224 0.000 2.855 106 D HA 0.379 5.019 4.640 -0.000 0.000 0.241 106 D C -0.890 175.551 176.300 0.236 0.000 1.277 106 D CA -0.410 53.717 54.000 0.211 0.000 0.918 106 D CB 1.117 42.009 40.800 0.153 0.000 1.462 106 D HN 0.746 nan 8.370 nan 0.000 0.559 107 K N 2.029 122.579 120.400 0.251 0.000 3.035 107 K HA -0.256 4.064 4.320 -0.000 0.000 0.262 107 K C 0.113 176.900 176.600 0.312 0.000 1.024 107 K CA 0.621 57.061 56.287 0.255 0.000 0.748 107 K CB -1.193 31.426 32.500 0.198 0.000 1.247 107 K HN 0.402 nan 8.250 nan 0.000 0.482 108 F N 0.216 120.230 119.950 0.107 0.000 2.394 108 F HA 0.274 4.801 4.527 0.000 0.000 0.269 108 F C 0.610 176.422 175.800 0.020 0.000 1.012 108 F CA -0.205 57.819 58.000 0.041 0.000 1.138 108 F CB 0.138 39.069 39.000 -0.115 0.000 1.140 108 F HN -0.056 nan 8.300 nan 0.000 0.623 109 F N 2.579 122.462 119.950 -0.111 0.000 2.578 109 F HA 0.169 4.696 4.527 0.000 0.000 0.376 109 F C 0.202 175.897 175.800 -0.175 0.000 1.085 109 F CA 0.061 57.787 58.000 -0.456 0.000 1.260 109 F CB 0.019 38.771 39.000 -0.414 0.000 1.095 109 F HN -0.177 nan 8.300 nan 0.000 0.573 110 I N 2.943 123.326 120.570 -0.312 0.000 2.353 110 I HA 0.107 4.277 4.170 -0.000 0.000 0.293 110 I C 0.048 175.865 176.117 -0.500 0.000 0.992 110 I CA -0.850 60.284 61.300 -0.277 0.000 1.268 110 I CB 1.183 39.041 38.000 -0.236 0.000 1.387 110 I HN 0.499 nan 8.210 nan 0.000 0.478 111 N N 4.810 122.958 118.700 -0.919 0.000 2.423 111 N HA 0.176 4.916 4.740 -0.000 0.000 0.275 111 N C 0.672 175.885 175.510 -0.495 0.000 1.283 111 N CA 1.178 53.546 53.050 -1.137 0.000 0.932 111 N CB 0.244 37.806 38.487 -1.542 0.000 1.185 111 N HN 0.873 nan 8.380 nan 0.000 0.483 112 G N 2.160 110.765 108.800 -0.325 0.000 2.204 112 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 112 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 112 G C 0.811 175.588 174.900 -0.206 0.000 1.062 112 G CA 0.460 45.460 45.100 -0.168 0.000 0.798 112 G HN 0.809 nan 8.290 nan 0.000 0.496 113 S N -1.041 114.428 115.700 -0.384 0.000 2.470 113 S HA 0.120 4.590 4.470 -0.000 0.000 0.222 113 S C 1.341 175.767 174.600 -0.291 0.000 1.024 113 S CA 1.268 59.248 58.200 -0.368 0.000 0.931 113 S CB -0.132 62.565 63.200 -0.838 0.000 0.791 113 S HN 1.459 nan 8.310 nan 0.000 0.513 114 N N -0.112 118.295 118.700 -0.488 0.000 2.980 114 N HA -0.118 4.622 4.740 -0.000 0.000 0.213 114 N C -0.473 174.683 175.510 -0.589 0.000 0.892 114 N CA 0.915 53.700 53.050 -0.441 0.000 1.025 114 N CB -1.286 37.095 38.487 -0.176 0.000 1.030 114 N HN 0.826 nan 8.380 nan 0.000 0.585 115 W N 0.756 121.731 121.300 -0.542 0.000 2.570 115 W HA 0.637 5.297 4.660 -0.000 0.000 0.337 115 W C -0.132 176.228 176.519 -0.264 0.000 1.067 115 W CA -0.414 56.653 57.345 -0.464 0.000 1.229 115 W CB 0.542 29.807 29.460 -0.325 0.000 1.355 115 W HN -0.062 nan 8.180 nan 0.000 0.555 116 E N 1.503 121.790 120.200 0.146 0.000 2.630 116 E HA 0.345 4.695 4.350 -0.000 0.000 0.218 116 E C 0.550 177.372 176.600 0.370 0.000 0.977 116 E CA -0.032 56.410 56.400 0.069 0.000 1.038 116 E CB 1.337 30.981 29.700 -0.092 0.000 1.051 116 E HN 0.636 nan 8.360 nan 0.000 0.487 117 G N 0.063 109.164 108.800 0.502 0.000 2.663 117 G HA2 0.674 4.634 3.960 -0.000 0.000 0.299 117 G HA3 0.674 4.634 3.960 -0.000 0.000 0.299 117 G C -1.724 173.321 174.900 0.241 0.000 1.372 117 G CA -0.680 44.634 45.100 0.358 0.000 0.781 117 G HN 0.072 nan 8.290 nan 0.000 0.491 118 I N -0.616 120.063 120.570 0.181 0.000 2.722 118 I HA 0.670 4.840 4.170 -0.000 0.000 0.295 118 I C -1.801 174.428 176.117 0.185 0.000 1.161 118 I CA -1.200 60.151 61.300 0.085 0.000 1.032 118 I CB 2.277 40.393 38.000 0.194 0.000 1.244 118 I HN 0.479 nan 8.210 nan 0.000 0.421 119 L N 7.448 128.695 121.223 0.039 0.000 2.324 119 L HA 0.657 4.997 4.340 -0.000 0.000 0.274 119 L C -0.089 176.756 176.870 -0.042 0.000 1.012 119 L CA -0.056 54.767 54.840 -0.027 0.000 0.859 119 L CB 1.078 42.964 42.059 -0.288 0.000 1.224 119 L HN 0.634 nan 8.230 nan 0.000 0.429 120 G N 5.092 113.935 108.800 0.073 0.000 2.372 120 G HA2 0.343 4.303 3.960 -0.000 0.000 0.286 120 G HA3 0.343 4.303 3.960 -0.000 0.000 0.286 120 G C 0.496 175.396 174.900 0.001 0.000 1.153 120 G CA -0.365 44.771 45.100 0.060 0.000 0.985 120 G HN 0.742 nan 8.290 nan 0.000 0.429 121 L N 1.970 123.154 121.223 -0.065 0.000 2.592 121 L HA 0.231 4.571 4.340 -0.000 0.000 0.227 121 L C 1.939 178.802 176.870 -0.012 0.000 1.127 121 L CA -0.128 54.643 54.840 -0.115 0.000 0.884 121 L CB -0.138 41.696 42.059 -0.376 0.000 1.065 121 L HN 0.585 nan 8.230 nan 0.000 0.457 122 A N -0.806 121.982 122.820 -0.053 0.000 2.260 122 A HA 0.371 4.691 4.320 -0.000 0.000 0.278 122 A C -0.599 176.778 177.584 -0.344 0.000 1.269 122 A CA -0.168 51.673 52.037 -0.326 0.000 0.824 122 A CB 0.004 18.867 19.000 -0.228 0.000 1.238 122 A HN 0.096 nan 8.150 nan 0.000 0.507 123 Y N -1.590 118.602 120.300 -0.181 0.000 2.298 123 Y HA 0.410 4.960 4.550 -0.000 0.000 0.329 123 Y C 1.683 177.574 175.900 -0.015 0.000 1.293 123 Y CA 0.225 58.293 58.100 -0.053 0.000 1.388 123 Y CB 0.662 39.102 38.460 -0.033 0.000 1.309 123 Y HN 0.669 nan 8.280 nan 0.000 0.544 124 A N 0.695 123.635 122.820 0.201 0.000 1.986 124 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 124 A C 1.883 179.527 177.584 0.100 0.000 1.171 124 A CA 1.964 54.075 52.037 0.124 0.000 0.640 124 A CB -0.691 18.378 19.000 0.115 0.000 0.811 124 A HN 0.957 nan 8.150 nan 0.000 0.451 125 E N -0.546 119.729 120.200 0.126 0.000 2.219 125 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 125 E C 1.419 178.076 176.600 0.093 0.000 0.998 125 E CA 1.464 57.929 56.400 0.108 0.000 0.818 125 E CB -0.324 29.462 29.700 0.143 0.000 0.741 125 E HN 0.965 nan 8.360 nan 0.000 0.477 126 I N -3.349 117.244 120.570 0.038 0.000 3.927 126 I HA 0.376 4.546 4.170 -0.000 0.000 0.332 126 I C 0.450 176.532 176.117 -0.058 0.000 1.485 126 I CA -0.655 60.612 61.300 -0.054 0.000 1.131 126 I CB 0.513 38.324 38.000 -0.316 0.000 1.092 126 I HN -0.232 nan 8.210 nan 0.000 0.410 127 A N 1.784 124.602 122.820 -0.003 0.000 2.371 127 A HA 0.656 4.976 4.320 -0.000 0.000 0.257 127 A C 0.041 177.624 177.584 -0.002 0.000 1.089 127 A CA -0.332 51.712 52.037 0.013 0.000 0.794 127 A CB 0.472 19.505 19.000 0.055 0.000 1.029 127 A HN 0.335 nan 8.150 nan 0.000 0.488 128 R N 1.693 122.183 120.500 -0.016 0.000 2.604 128 R HA 0.404 4.744 4.340 -0.000 0.000 0.287 128 R C -2.045 174.268 176.300 0.022 0.000 0.970 128 R CA -2.490 53.590 56.100 -0.033 0.000 0.946 128 R CB 0.943 31.160 30.300 -0.138 0.000 1.127 128 R HN 0.552 nan 8.270 nan 0.000 0.473 129 P HA -0.070 nan 4.420 nan 0.000 0.225 129 P C -0.583 176.727 177.300 0.018 0.000 1.156 129 P CA 1.010 64.121 63.100 0.019 0.000 0.787 129 P CB 0.505 32.225 31.700 0.033 0.000 0.802 130 D N -1.862 118.554 120.400 0.026 0.000 2.692 130 D HA 0.062 4.702 4.640 -0.000 0.000 0.303 130 D C -0.095 176.226 176.300 0.036 0.000 1.278 130 D CA -0.629 53.387 54.000 0.027 0.000 0.852 130 D CB -0.430 40.385 40.800 0.025 0.000 1.375 130 D HN -0.291 nan 8.370 nan 0.000 0.453 131 D N -0.934 119.488 120.400 0.037 0.000 2.371 131 D HA -0.083 4.557 4.640 -0.000 0.000 0.234 131 D C 1.107 177.435 176.300 0.048 0.000 1.049 131 D CA 0.772 54.800 54.000 0.046 0.000 0.907 131 D CB -0.419 40.408 40.800 0.045 0.000 0.891 131 D HN 0.282 nan 8.370 nan 0.000 0.531 132 S N -0.700 115.025 115.700 0.042 0.000 2.501 132 S HA 0.018 4.488 4.470 -0.000 0.000 0.220 132 S C 0.836 175.466 174.600 0.050 0.000 0.997 132 S CA -0.605 57.620 58.200 0.041 0.000 0.919 132 S CB -0.395 62.825 63.200 0.033 0.000 0.778 132 S HN 0.205 nan 8.310 nan 0.000 0.523 133 L N 3.469 124.728 121.223 0.059 0.000 2.401 133 L HA 0.376 4.716 4.340 -0.000 0.000 0.283 133 L C 0.208 177.129 176.870 0.085 0.000 1.151 133 L CA -0.191 54.693 54.840 0.074 0.000 0.942 133 L CB -0.213 41.896 42.059 0.084 0.000 1.283 133 L HN 0.272 nan 8.230 nan 0.000 0.442 134 E N 5.956 126.202 120.200 0.077 0.000 2.558 134 E HA 0.014 4.364 4.350 -0.000 0.000 0.255 134 E C -2.096 174.565 176.600 0.101 0.000 0.968 134 E CA -1.220 55.226 56.400 0.077 0.000 0.939 134 E CB 0.539 30.270 29.700 0.052 0.000 0.921 134 E HN 0.443 nan 8.360 nan 0.000 0.477 135 P HA -0.027 nan 4.420 nan 0.000 0.272 135 P C 0.016 177.396 177.300 0.134 0.000 1.240 135 P CA -0.231 62.955 63.100 0.143 0.000 0.791 135 P CB 0.390 32.161 31.700 0.119 0.000 0.978 136 F N 1.407 121.381 119.950 0.040 0.000 2.065 136 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 136 F C 2.000 177.780 175.800 -0.034 0.000 1.112 136 F CA 1.599 59.575 58.000 -0.041 0.000 1.212 136 F CB -0.787 38.077 39.000 -0.227 0.000 0.975 136 F HN 0.203 nan 8.300 nan 0.000 0.476 137 F N 1.342 121.213 119.950 -0.131 0.000 2.216 137 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 137 F C 1.984 177.669 175.800 -0.191 0.000 1.085 137 F CA 2.166 60.045 58.000 -0.201 0.000 1.326 137 F CB -0.698 38.267 39.000 -0.058 0.000 1.027 137 F HN 0.042 nan 8.300 nan 0.000 0.497 138 D N -1.114 119.291 120.400 0.009 0.000 2.117 138 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 138 D C 2.376 178.585 176.300 -0.152 0.000 0.982 138 D CA 1.588 55.579 54.000 -0.015 0.000 0.828 138 D CB -0.163 40.673 40.800 0.060 0.000 0.967 138 D HN 0.142 nan 8.370 nan 0.000 0.464 139 S N 0.172 115.738 115.700 -0.223 0.000 2.368 139 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 139 S C 1.758 176.140 174.600 -0.364 0.000 1.030 139 S CA 0.345 58.395 58.200 -0.250 0.000 0.999 139 S CB -0.241 62.813 63.200 -0.242 0.000 0.844 139 S HN 0.180 nan 8.310 nan 0.000 0.459 140 L N 2.024 122.880 121.223 -0.612 0.000 1.989 140 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 140 L C 2.203 178.810 176.870 -0.439 0.000 1.071 140 L CA 1.717 56.182 54.840 -0.624 0.000 0.749 140 L CB -0.820 40.700 42.059 -0.900 0.000 0.890 140 L HN 0.131 nan 8.230 nan 0.000 0.431 141 V N -0.086 119.544 119.914 -0.473 0.000 2.332 141 V HA -0.317 3.802 4.120 -0.000 0.000 0.248 141 V C 2.660 178.671 176.094 -0.138 0.000 1.055 141 V CA 2.239 64.370 62.300 -0.281 0.000 1.038 141 V CB -0.769 30.933 31.823 -0.203 0.000 0.651 141 V HN 0.536 nan 8.190 nan 0.000 0.450 142 K N -0.465 119.857 120.400 -0.130 0.000 2.155 142 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 142 K C 2.124 178.681 176.600 -0.072 0.000 1.052 142 K CA 1.202 57.448 56.287 -0.070 0.000 0.948 142 K CB 0.011 32.479 32.500 -0.055 0.000 0.728 142 K HN 0.508 nan 8.250 nan 0.000 0.448 143 Q N -0.038 119.692 119.800 -0.117 0.000 2.398 143 Q HA -0.007 4.333 4.340 -0.000 0.000 0.204 143 Q C 0.555 176.479 176.000 -0.127 0.000 0.932 143 Q CA 0.868 56.605 55.803 -0.110 0.000 0.916 143 Q CB 0.855 29.520 28.738 -0.123 0.000 1.024 143 Q HN 0.372 nan 8.270 nan 0.000 0.504 144 T N -4.379 110.096 114.554 -0.131 0.000 2.724 144 T HA 0.247 4.597 4.350 -0.000 0.000 0.274 144 T C 0.137 174.822 174.700 -0.024 0.000 0.984 144 T CA -0.725 61.287 62.100 -0.147 0.000 1.024 144 T CB 0.803 69.588 68.868 -0.138 0.000 1.320 144 T HN 0.108 nan 8.240 nan 0.000 0.555 145 H N -1.113 117.924 119.070 -0.055 0.000 2.549 145 H HA 0.423 4.979 4.556 -0.000 0.000 0.279 145 H C 0.092 175.400 175.328 -0.033 0.000 1.018 145 H CA -0.565 55.462 56.048 -0.036 0.000 1.175 145 H CB 0.479 30.230 29.762 -0.018 0.000 1.485 145 H HN 0.189 nan 8.280 nan 0.000 0.543 146 V N 3.754 123.697 119.914 0.048 0.000 2.493 146 V HA -0.021 4.099 4.120 -0.000 0.000 0.292 146 V C -1.810 174.297 176.094 0.021 0.000 1.016 146 V CA -1.151 61.155 62.300 0.010 0.000 1.097 146 V CB 0.386 32.160 31.823 -0.082 0.000 0.947 146 V HN 0.172 nan 8.190 nan 0.000 0.479 147 P HA 0.010 nan 4.420 nan 0.000 0.268 147 P C 0.016 177.419 177.300 0.171 0.000 1.208 147 P CA -0.142 63.018 63.100 0.099 0.000 0.777 147 P CB 0.297 32.059 31.700 0.104 0.000 0.875 148 N N 2.851 121.665 118.700 0.190 0.000 3.103 148 N HA 0.189 4.929 4.740 -0.000 0.000 0.305 148 N C -0.722 175.013 175.510 0.375 0.000 1.232 148 N CA 0.096 53.345 53.050 0.333 0.000 1.190 148 N CB -1.268 37.365 38.487 0.243 0.000 1.461 148 N HN 0.331 nan 8.380 nan 0.000 0.538 149 L N -1.439 120.064 121.223 0.468 0.000 2.947 149 L HA 0.686 5.026 4.340 -0.000 0.000 0.267 149 L C -1.784 175.269 176.870 0.306 0.000 1.004 149 L CA -1.185 53.790 54.840 0.224 0.000 0.937 149 L CB 1.058 43.165 42.059 0.080 0.000 1.496 149 L HN -0.005 nan 8.230 nan 0.000 0.409 150 F N -0.469 119.450 119.950 -0.051 0.000 2.686 150 F HA 0.937 5.464 4.527 -0.000 0.000 0.311 150 F C -0.944 174.813 175.800 -0.072 0.000 1.128 150 F CA -0.338 57.627 58.000 -0.058 0.000 0.946 150 F CB 1.474 40.362 39.000 -0.185 0.000 1.336 150 F HN 0.713 nan 8.300 nan 0.000 0.457 151 S N 1.449 117.191 115.700 0.069 0.000 2.548 151 S HA 0.870 5.340 4.470 -0.000 0.000 0.286 151 S C -1.508 173.089 174.600 -0.005 0.000 1.098 151 S CA -0.835 57.263 58.200 -0.171 0.000 0.930 151 S CB 1.997 64.939 63.200 -0.430 0.000 1.070 151 S HN 0.846 nan 8.310 nan 0.000 0.480 152 L N 1.671 122.835 121.223 -0.099 0.000 2.385 152 L HA 0.575 4.915 4.340 -0.000 0.000 0.273 152 L C -0.485 176.387 176.870 0.003 0.000 0.990 152 L CA -0.386 54.455 54.840 0.002 0.000 0.821 152 L CB 2.116 44.199 42.059 0.039 0.000 1.279 152 L HN 0.796 nan 8.230 nan 0.000 0.412 153 Q N 4.958 124.812 119.800 0.090 0.000 2.454 153 Q HA 0.465 4.805 4.340 -0.000 0.000 0.255 153 Q C -1.758 174.217 176.000 -0.043 0.000 1.034 153 Q CA -0.523 55.363 55.803 0.137 0.000 0.736 153 Q CB 1.168 30.042 28.738 0.226 0.000 1.210 153 Q HN 0.621 nan 8.270 nan 0.000 0.500 154 L N 3.296 124.429 121.223 -0.150 0.000 2.275 154 L HA 0.520 4.860 4.340 -0.000 0.000 0.288 154 L C -0.437 176.375 176.870 -0.097 0.000 1.046 154 L CA -0.793 53.824 54.840 -0.372 0.000 0.805 154 L CB 1.120 42.773 42.059 -0.677 0.000 1.193 154 L HN 0.630 nan 8.230 nan 0.000 0.426 155 c N 2.252 120.881 118.600 0.049 0.000 2.391 155 c HA 0.726 5.296 4.570 -0.000 0.000 0.339 155 c C 1.107 175.290 174.090 0.154 0.000 1.205 155 c CA -0.653 55.724 56.329 0.079 0.000 1.937 155 c CB 1.137 43.678 42.510 0.052 0.000 2.341 155 c HN 0.952 nan 8.230 nan 0.000 0.516 156 G N 0.760 109.603 108.800 0.071 0.000 2.543 156 G HA2 0.565 4.525 3.960 -0.000 0.000 0.290 156 G HA3 0.565 4.525 3.960 -0.000 0.000 0.290 156 G C 0.133 175.056 174.900 0.038 0.000 1.310 156 G CA 0.103 45.244 45.100 0.068 0.000 1.025 156 G HN 1.156 nan 8.290 nan 0.000 0.502 170 V N 0.452 120.316 119.914 -0.085 0.000 2.881 170 V HA 1.038 5.158 4.120 -0.000 0.000 0.316 170 V C 0.238 176.292 176.094 -0.067 0.000 1.070 170 V CA 0.235 62.484 62.300 -0.084 0.000 0.976 170 V CB 1.181 32.885 31.823 -0.198 0.000 1.038 170 V HN 0.912 nan 8.190 nan 0.000 0.446 171 G N -0.036 108.796 108.800 0.054 0.000 2.766 171 G HA2 0.946 4.906 3.960 -0.000 0.000 0.288 171 G HA3 0.946 4.906 3.960 -0.000 0.000 0.288 171 G C -0.446 174.563 174.900 0.182 0.000 1.408 171 G CA -0.349 44.795 45.100 0.073 0.000 0.852 171 G HN 1.746 nan 8.290 nan 0.000 0.487 172 G N -1.516 107.341 108.800 0.095 0.000 2.342 172 G HA2 0.592 4.552 3.960 -0.000 0.000 0.297 172 G HA3 0.592 4.552 3.960 -0.000 0.000 0.297 172 G C -1.393 173.516 174.900 0.015 0.000 1.313 172 G CA -0.009 45.117 45.100 0.043 0.000 0.830 172 G HN 1.222 nan 8.290 nan 0.000 0.506 173 S N -0.372 115.336 115.700 0.014 0.000 2.547 173 S HA 0.665 5.135 4.470 -0.000 0.000 0.281 173 S C -0.544 174.090 174.600 0.056 0.000 1.118 173 S CA -0.527 57.697 58.200 0.039 0.000 0.947 173 S CB 1.739 64.977 63.200 0.064 0.000 1.053 173 S HN 0.825 nan 8.310 nan 0.000 0.482 174 M N 4.551 124.183 119.600 0.053 0.000 2.043 174 M HA 0.476 4.956 4.480 -0.000 0.000 0.322 174 M C -1.725 174.639 176.300 0.107 0.000 0.962 174 M CA -0.683 54.654 55.300 0.063 0.000 0.927 174 M CB 0.185 32.781 32.600 -0.006 0.000 1.466 174 M HN 0.453 nan 8.290 nan 0.000 0.412 175 I N 6.624 127.289 120.570 0.157 0.000 2.312 175 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 175 I C -0.133 176.107 176.117 0.204 0.000 1.031 175 I CA -0.308 61.092 61.300 0.168 0.000 1.293 175 I CB 0.331 38.447 38.000 0.193 0.000 1.403 175 I HN 0.732 nan 8.210 nan 0.000 0.484 176 I N 5.398 126.084 120.570 0.193 0.000 2.315 176 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 176 I C 1.132 177.392 176.117 0.239 0.000 1.006 176 I CA -0.003 61.456 61.300 0.264 0.000 1.265 176 I CB 1.209 39.338 38.000 0.215 0.000 1.387 176 I HN 0.864 nan 8.210 nan 0.000 0.475 177 G N 3.947 112.934 108.800 0.311 0.000 2.157 177 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.239 177 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.239 177 G C 0.210 175.211 174.900 0.168 0.000 0.982 177 G CA -0.244 44.991 45.100 0.225 0.000 0.650 177 G HN 1.202 nan 8.290 nan 0.000 0.527 178 G N -1.258 107.638 108.800 0.161 0.000 2.341 178 G HA2 0.582 4.542 3.960 -0.000 0.000 0.299 178 G HA3 0.582 4.542 3.960 -0.000 0.000 0.299 178 G C -1.505 173.455 174.900 0.099 0.000 1.274 178 G CA -0.328 44.840 45.100 0.113 0.000 0.853 178 G HN 0.802 nan 8.290 nan 0.000 0.493 179 I N 0.808 121.421 120.570 0.071 0.000 2.474 179 I HA 0.367 4.537 4.170 -0.000 0.000 0.294 179 I C -1.253 174.861 176.117 -0.005 0.000 1.005 179 I CA -0.695 60.651 61.300 0.077 0.000 1.113 179 I CB 2.254 40.252 38.000 -0.003 0.000 1.289 179 I HN 0.335 nan 8.210 nan 0.000 0.436 180 D N 4.980 125.432 120.400 0.086 0.000 2.392 180 D HA 0.182 4.822 4.640 -0.000 0.000 0.228 180 D C 0.943 177.155 176.300 -0.147 0.000 1.074 180 D CA -0.247 53.732 54.000 -0.034 0.000 0.838 180 D CB 0.769 41.574 40.800 0.008 0.000 1.067 180 D HN 0.486 nan 8.370 nan 0.000 0.511 181 H N 1.607 120.680 119.070 0.004 0.000 2.543 181 H HA -0.085 4.471 4.556 -0.000 0.000 0.286 181 H C 1.661 176.748 175.328 -0.403 0.000 1.037 181 H CA 1.014 56.928 56.048 -0.223 0.000 1.250 181 H CB 0.265 29.931 29.762 -0.161 0.000 1.373 181 H HN 0.363 nan 8.280 nan 0.000 0.580 182 S N 0.220 115.821 115.700 -0.166 0.000 2.593 182 S HA 0.064 4.534 4.470 -0.000 0.000 0.217 182 S C 1.719 176.183 174.600 -0.227 0.000 0.966 182 S CA -0.157 57.937 58.200 -0.177 0.000 0.914 182 S CB -0.287 62.857 63.200 -0.093 0.000 0.776 182 S HN 0.267 nan 8.310 nan 0.000 0.523 183 L N 0.720 121.746 121.223 -0.329 0.000 2.592 183 L HA 0.337 4.677 4.340 -0.000 0.000 0.227 183 L C 0.233 176.904 176.870 -0.331 0.000 1.127 183 L CA -0.191 54.408 54.840 -0.401 0.000 0.884 183 L CB -0.386 41.257 42.059 -0.694 0.000 1.065 183 L HN 0.607 nan 8.230 nan 0.000 0.457 184 Y N -2.565 117.522 120.300 -0.355 0.000 2.670 184 Y HA 0.647 5.197 4.550 0.000 0.000 0.334 184 Y C -0.416 175.427 175.900 -0.094 0.000 1.185 184 Y CA -1.494 56.496 58.100 -0.183 0.000 1.053 184 Y CB 0.925 39.326 38.460 -0.098 0.000 1.298 184 Y HN -0.096 nan 8.280 nan 0.000 0.459 185 T N -0.963 113.630 114.554 0.065 0.000 2.916 185 T HA 0.813 5.163 4.350 -0.000 0.000 0.292 185 T C 0.371 175.161 174.700 0.150 0.000 1.064 185 T CA -0.269 61.817 62.100 -0.024 0.000 1.011 185 T CB 1.104 69.918 68.868 -0.091 0.000 1.152 185 T HN 2.393 nan 8.240 nan 0.000 0.510 186 G N 1.278 110.132 108.800 0.090 0.000 2.645 186 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.239 186 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.239 186 G C -0.212 174.820 174.900 0.219 0.000 1.331 186 G CA -0.265 44.919 45.100 0.140 0.000 0.890 186 G HN 1.247 nan 8.290 nan 0.000 0.572 187 S N -0.735 115.074 115.700 0.182 0.000 2.654 187 S HA 0.676 5.146 4.470 -0.000 0.000 0.283 187 S C 0.369 174.965 174.600 -0.006 0.000 1.180 187 S CA -0.551 57.695 58.200 0.077 0.000 1.021 187 S CB 1.479 64.629 63.200 -0.082 0.000 1.018 187 S HN 0.641 nan 8.310 nan 0.000 0.532 188 L N 1.887 122.995 121.223 -0.192 0.000 2.292 188 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 188 L C -1.214 175.291 176.870 -0.608 0.000 1.065 188 L CA -0.299 54.300 54.840 -0.402 0.000 0.806 188 L CB 0.654 42.419 42.059 -0.491 0.000 1.175 188 L HN 0.654 nan 8.230 nan 0.000 0.431 189 W N 2.824 123.735 121.300 -0.649 0.000 2.529 189 W HA 0.449 5.109 4.660 -0.000 0.000 0.321 189 W C -0.751 175.210 176.519 -0.930 0.000 1.047 189 W CA -0.241 56.589 57.345 -0.858 0.000 1.216 189 W CB 1.095 29.694 29.460 -1.435 0.000 1.357 189 W HN 0.213 nan 8.180 nan 0.000 0.489 190 Y N 1.541 121.715 120.300 -0.210 0.000 2.360 190 Y HA 0.540 5.090 4.550 -0.000 0.000 0.337 190 Y C 0.554 176.656 175.900 0.337 0.000 1.039 190 Y CA -0.783 57.336 58.100 0.032 0.000 1.109 190 Y CB 2.148 40.596 38.460 -0.021 0.000 1.201 190 Y HN 0.157 nan 8.280 nan 0.000 0.458 191 T N 4.599 119.481 114.554 0.546 0.000 2.863 191 T HA 0.513 4.863 4.350 -0.000 0.000 0.285 191 T C -2.900 171.977 174.700 0.294 0.000 1.009 191 T CA -2.659 59.717 62.100 0.460 0.000 0.989 191 T CB 1.129 70.222 68.868 0.376 0.000 1.004 191 T HN 0.238 nan 8.240 nan 0.000 0.455 192 P HA 0.306 nan 4.420 nan 0.000 0.271 192 P C -0.531 176.872 177.300 0.172 0.000 1.216 192 P CA -0.251 62.951 63.100 0.170 0.000 0.776 192 P CB 0.324 32.105 31.700 0.135 0.000 0.881 193 I N 3.610 124.284 120.570 0.173 0.000 2.379 193 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 193 I C 1.990 178.205 176.117 0.165 0.000 1.063 193 I CA -0.048 61.377 61.300 0.208 0.000 1.351 193 I CB 0.655 38.805 38.000 0.251 0.000 1.410 193 I HN 0.451 nan 8.210 nan 0.000 0.505 194 R N 5.889 126.499 120.500 0.182 0.000 2.073 194 R HA 0.000 4.340 4.340 -0.000 0.000 0.234 194 R C 0.819 177.188 176.300 0.115 0.000 1.134 194 R CA 1.285 57.474 56.100 0.149 0.000 0.952 194 R CB 0.295 30.701 30.300 0.177 0.000 0.850 194 R HN 0.611 nan 8.270 nan 0.000 0.433 195 R N 0.072 120.678 120.500 0.176 0.000 2.626 195 R HA 0.121 4.461 4.340 -0.000 0.000 0.274 195 R C -1.607 174.786 176.300 0.154 0.000 1.031 195 R CA -0.491 55.654 56.100 0.074 0.000 0.898 195 R CB 1.703 31.953 30.300 -0.084 0.000 1.222 195 R HN 0.023 nan 8.270 nan 0.000 0.455 196 E N 4.413 124.537 120.200 -0.126 0.000 1.861 196 E HA 0.104 4.454 4.350 -0.000 0.000 0.263 196 E C -0.287 176.210 176.600 -0.171 0.000 1.137 196 E CA 0.035 56.097 56.400 -0.563 0.000 0.944 196 E CB 0.300 29.361 29.700 -1.066 0.000 1.092 196 E HN 0.479 nan 8.360 nan 0.000 0.420 197 W N 1.973 123.181 121.300 -0.154 0.000 4.558 197 W HA 0.186 4.846 4.660 -0.000 0.000 0.167 197 W C -0.399 176.127 176.519 0.013 0.000 3.435 197 W CA -0.257 57.072 57.345 -0.026 0.000 1.301 197 W CB -0.392 29.050 29.460 -0.029 0.000 2.030 197 W HN 0.061 nan 8.180 nan 0.000 0.464 198 Y N 0.602 120.564 120.300 -0.564 0.000 2.340 198 Y HA 0.349 4.899 4.550 -0.000 0.000 0.327 198 Y C -0.199 175.581 175.900 -0.200 0.000 1.321 198 Y CA -0.372 57.442 58.100 -0.476 0.000 1.433 198 Y CB 0.248 38.248 38.460 -0.767 0.000 1.373 198 Y HN -0.165 nan 8.280 nan 0.000 0.538 199 Y N 1.093 121.561 120.300 0.280 0.000 2.632 199 Y HA 0.129 4.680 4.550 0.000 0.000 0.336 199 Y C 0.278 176.311 175.900 0.221 0.000 1.237 199 Y CA -0.340 57.955 58.100 0.324 0.000 1.595 199 Y CB -0.096 38.590 38.460 0.377 0.000 1.508 199 Y HN 0.404 nan 8.280 nan 0.000 0.480 200 E N 3.037 123.420 120.200 0.305 0.000 2.259 200 E HA 0.494 4.844 4.350 -0.000 0.000 0.281 200 E C -0.822 175.926 176.600 0.246 0.000 1.027 200 E CA -0.593 55.960 56.400 0.255 0.000 0.838 200 E CB 0.914 30.846 29.700 0.388 0.000 1.066 200 E HN 0.424 nan 8.360 nan 0.000 0.401 201 V N 1.529 121.553 119.914 0.183 0.000 3.156 201 V HA 0.646 4.766 4.120 -0.000 0.000 0.311 201 V C -0.529 175.631 176.094 0.110 0.000 1.208 201 V CA -1.007 61.382 62.300 0.148 0.000 1.063 201 V CB 1.633 33.531 31.823 0.125 0.000 1.098 201 V HN 0.636 nan 8.190 nan 0.000 0.452 202 I N 1.464 122.080 120.570 0.076 0.000 2.436 202 I HA 0.495 4.665 4.170 -0.000 0.000 0.289 202 I C -0.800 175.321 176.117 0.006 0.000 1.010 202 I CA -0.459 60.879 61.300 0.063 0.000 1.098 202 I CB 1.918 39.965 38.000 0.077 0.000 1.266 202 I HN 0.494 nan 8.210 nan 0.000 0.434 203 I N 6.636 127.219 120.570 0.022 0.000 2.331 203 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 203 I C 1.096 177.252 176.117 0.065 0.000 0.998 203 I CA -0.320 60.965 61.300 -0.025 0.000 1.267 203 I CB 1.654 39.627 38.000 -0.045 0.000 1.386 203 I HN 0.487 nan 8.210 nan 0.000 0.476 204 V N 2.740 122.660 119.914 0.010 0.000 3.661 204 V HA 0.389 4.509 4.120 -0.000 0.000 0.271 204 V C 0.567 176.684 176.094 0.040 0.000 1.315 204 V CA 0.093 62.421 62.300 0.046 0.000 1.072 204 V CB -0.173 31.647 31.823 -0.006 0.000 0.830 204 V HN 0.876 nan 8.190 nan 0.000 0.443 205 R N -0.431 120.037 120.500 -0.054 0.000 2.664 205 R HA 0.663 5.003 4.340 -0.000 0.000 0.260 205 R C -2.502 173.619 176.300 -0.300 0.000 1.062 205 R CA -0.376 55.617 56.100 -0.180 0.000 0.902 205 R CB 2.584 32.547 30.300 -0.561 0.000 1.258 205 R HN 0.039 nan 8.270 nan 0.000 0.465 206 V N 2.815 122.499 119.914 -0.384 0.000 2.623 206 V HA 0.469 4.589 4.120 -0.000 0.000 0.304 206 V C -0.866 175.137 176.094 -0.152 0.000 1.054 206 V CA -0.736 61.350 62.300 -0.358 0.000 0.882 206 V CB 1.958 33.362 31.823 -0.698 0.000 1.002 206 V HN 0.793 nan 8.190 nan 0.000 0.424 207 E N 4.399 124.569 120.200 -0.050 0.000 2.312 207 E HA 0.688 5.038 4.350 -0.000 0.000 0.267 207 E C -1.383 175.216 176.600 -0.002 0.000 0.894 207 E CA -0.832 55.562 56.400 -0.010 0.000 0.773 207 E CB 3.250 32.975 29.700 0.041 0.000 1.241 207 E HN 0.518 nan 8.360 nan 0.000 0.432 208 I N 2.485 123.062 120.570 0.012 0.000 2.410 208 I HA 0.212 4.382 4.170 -0.000 0.000 0.286 208 I C -0.393 175.757 176.117 0.055 0.000 1.009 208 I CA -0.710 60.610 61.300 0.033 0.000 1.111 208 I CB 1.245 39.258 38.000 0.022 0.000 1.262 208 I HN 0.518 nan 8.210 nan 0.000 0.443 209 N N 4.912 123.661 118.700 0.081 0.000 2.727 209 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 209 N C 0.952 176.503 175.510 0.068 0.000 1.048 209 N CA 1.431 54.534 53.050 0.089 0.000 0.714 209 N CB -0.729 37.816 38.487 0.096 0.000 0.959 209 N HN 1.148 nan 8.380 nan 0.000 0.544 210 G N -1.495 107.343 108.800 0.062 0.000 2.184 210 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.264 210 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.264 210 G C -0.059 174.863 174.900 0.037 0.000 0.975 210 G CA 0.832 45.966 45.100 0.057 0.000 0.642 210 G HN 0.743 nan 8.290 nan 0.000 0.536 211 Q N 1.433 121.251 119.800 0.030 0.000 2.296 211 Q HA 0.517 4.857 4.340 -0.000 0.000 0.257 211 Q C -0.290 175.711 176.000 0.002 0.000 0.942 211 Q CA -0.605 55.207 55.803 0.015 0.000 0.939 211 Q CB 0.971 29.719 28.738 0.016 0.000 1.198 211 Q HN 0.240 nan 8.270 nan 0.000 0.429 212 D N 4.129 124.523 120.400 -0.011 0.000 2.383 212 D HA -0.000 4.640 4.640 -0.000 0.000 0.252 212 D C 0.581 176.883 176.300 0.002 0.000 1.166 212 D CA 0.097 54.083 54.000 -0.025 0.000 0.879 212 D CB 0.920 41.693 40.800 -0.045 0.000 1.164 212 D HN 0.817 nan 8.370 nan 0.000 0.462 213 L N 3.323 124.563 121.223 0.028 0.000 2.549 213 L HA -0.094 4.246 4.340 -0.000 0.000 0.229 213 L C 1.117 178.023 176.870 0.060 0.000 1.158 213 L CA 0.462 55.339 54.840 0.062 0.000 0.842 213 L CB -0.389 41.746 42.059 0.127 0.000 0.952 213 L HN 0.535 nan 8.230 nan 0.000 0.452 214 K N 0.573 121.000 120.400 0.044 0.000 3.311 214 K HA -0.200 4.120 4.320 -0.000 0.000 0.270 214 K C -0.223 176.370 176.600 -0.011 0.000 0.927 214 K CA 0.681 56.973 56.287 0.009 0.000 0.706 214 K CB -1.146 31.350 32.500 -0.007 0.000 1.418 214 K HN 0.341 nan 8.250 nan 0.000 0.459 215 M N 0.197 119.787 119.600 -0.017 0.000 2.598 215 M HA 0.177 4.657 4.480 -0.000 0.000 0.317 215 M C 0.108 176.244 176.300 -0.274 0.000 1.179 215 M CA -0.914 54.297 55.300 -0.147 0.000 0.936 215 M CB 1.487 33.969 32.600 -0.196 0.000 1.713 215 M HN 0.031 nan 8.290 nan 0.000 0.460 216 D N 1.548 121.790 120.400 -0.262 0.000 2.434 216 D HA -0.009 4.631 4.640 -0.000 0.000 0.252 216 D C 1.177 177.217 176.300 -0.432 0.000 1.185 216 D CA -0.057 53.797 54.000 -0.243 0.000 0.886 216 D CB 1.022 41.719 40.800 -0.171 0.000 1.148 216 D HN 0.890 nan 8.370 nan 0.000 0.483 217 c N 4.019 122.417 118.600 -0.338 0.000 2.401 217 c HA -0.085 4.485 4.570 -0.000 0.000 0.286 217 c C 2.134 176.082 174.090 -0.236 0.000 1.332 217 c CA 0.114 56.233 56.329 -0.350 0.000 1.795 217 c CB -0.679 41.831 42.510 0.001 0.000 1.922 217 c HN 0.627 nan 8.230 nan 0.000 0.520 218 K N 0.734 121.045 120.400 -0.148 0.000 2.147 218 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 218 K C 2.183 178.752 176.600 -0.051 0.000 1.049 218 K CA 1.508 57.783 56.287 -0.020 0.000 0.936 218 K CB -0.166 32.353 32.500 0.032 0.000 0.722 218 K HN 0.573 nan 8.250 nan 0.000 0.446 219 E N 0.090 120.160 120.200 -0.217 0.000 2.153 219 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 219 E C 1.786 178.376 176.600 -0.016 0.000 0.988 219 E CA 1.278 57.573 56.400 -0.175 0.000 0.811 219 E CB -0.247 29.288 29.700 -0.274 0.000 0.746 219 E HN 0.557 nan 8.360 nan 0.000 0.466 220 Y N 0.683 121.000 120.300 0.028 0.000 2.421 220 Y HA -0.032 4.518 4.550 0.000 0.000 0.292 220 Y C 1.333 177.252 175.900 0.031 0.000 1.136 220 Y CA 0.297 58.409 58.100 0.020 0.000 1.255 220 Y CB 0.198 38.656 38.460 -0.004 0.000 0.991 220 Y HN 0.009 nan 8.280 nan 0.000 0.552 221 N N -0.883 117.929 118.700 0.186 0.000 2.401 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.264 221 N C -1.236 174.345 175.510 0.119 0.000 1.238 221 N CA -0.087 53.050 53.050 0.146 0.000 0.889 221 N CB 0.231 38.817 38.487 0.164 0.000 1.196 221 N HN 0.209 nan 8.380 nan 0.000 0.511 222 Y N 2.811 123.055 120.300 -0.092 0.000 2.404 222 Y HA 0.165 4.715 4.550 -0.000 0.000 0.344 222 Y C 0.545 176.317 175.900 -0.212 0.000 0.970 222 Y CA -1.068 56.842 58.100 -0.315 0.000 1.180 222 Y CB 0.618 38.847 38.460 -0.385 0.000 1.138 222 Y HN 0.005 nan 8.280 nan 0.000 0.510 223 D N 3.996 123.971 120.400 -0.707 0.000 2.340 223 D HA 0.112 4.752 4.640 -0.000 0.000 0.217 223 D C -0.613 175.708 176.300 0.036 0.000 1.081 223 D CA 0.033 53.755 54.000 -0.464 0.000 0.842 223 D CB -0.041 40.539 40.800 -0.367 0.000 0.934 223 D HN 0.634 nan 8.370 nan 0.000 0.511 224 K N -2.686 117.708 120.400 -0.010 0.000 2.736 224 K HA 0.486 4.806 4.320 -0.000 0.000 0.290 224 K C -1.720 174.879 176.600 -0.002 0.000 1.033 224 K CA -0.838 55.494 56.287 0.076 0.000 0.852 224 K CB 0.652 33.212 32.500 0.100 0.000 1.494 224 K HN -0.185 nan 8.250 nan 0.000 0.378 225 S N 1.118 116.836 115.700 0.031 0.000 2.561 225 S HA 0.660 5.130 4.470 -0.000 0.000 0.303 225 S C -0.580 174.021 174.600 0.002 0.000 1.110 225 S CA -0.849 57.355 58.200 0.006 0.000 1.034 225 S CB 0.548 63.773 63.200 0.041 0.000 1.010 225 S HN 0.560 nan 8.310 nan 0.000 0.482 226 I N -0.425 120.121 120.570 -0.039 0.000 2.934 226 I HA 0.790 4.960 4.170 -0.000 0.000 0.306 226 I C -1.213 174.954 176.117 0.083 0.000 1.110 226 I CA -1.264 60.042 61.300 0.009 0.000 1.019 226 I CB 1.864 39.780 38.000 -0.140 0.000 1.227 226 I HN 0.239 nan 8.210 nan 0.000 0.434 227 V N 2.820 122.851 119.914 0.194 0.000 2.350 227 V HA 0.363 4.483 4.120 -0.000 0.000 0.276 227 V C -0.896 175.342 176.094 0.240 0.000 1.028 227 V CA 0.085 62.516 62.300 0.218 0.000 0.860 227 V CB 0.795 32.769 31.823 0.251 0.000 0.990 227 V HN 0.752 nan 8.190 nan 0.000 0.453 228 D N 2.984 123.477 120.400 0.155 0.000 2.421 228 D HA 0.242 4.882 4.640 -0.000 0.000 0.254 228 D C 1.115 177.462 176.300 0.078 0.000 1.238 228 D CA -0.071 54.001 54.000 0.121 0.000 0.919 228 D CB 1.935 42.784 40.800 0.081 0.000 1.152 228 D HN 0.456 nan 8.370 nan 0.000 0.552 229 S N 1.512 117.244 115.700 0.052 0.000 2.474 229 S HA -0.023 4.447 4.470 -0.000 0.000 0.235 229 S C 1.818 176.423 174.600 0.009 0.000 0.997 229 S CA 0.688 58.895 58.200 0.012 0.000 0.949 229 S CB -0.018 63.148 63.200 -0.057 0.000 0.766 229 S HN 0.421 nan 8.310 nan 0.000 0.517 230 G N 0.261 109.050 108.800 -0.017 0.000 2.985 230 G HA2 0.284 4.244 3.960 -0.000 0.000 0.209 230 G HA3 0.284 4.244 3.960 -0.000 0.000 0.209 230 G C 0.090 174.969 174.900 -0.034 0.000 1.165 230 G CA 0.032 45.096 45.100 -0.061 0.000 0.776 230 G HN 0.481 nan 8.290 nan 0.000 0.541 231 T N -0.055 114.504 114.554 0.008 0.000 2.792 231 T HA 0.372 4.722 4.350 -0.000 0.000 0.280 231 T C 1.200 175.925 174.700 0.041 0.000 0.990 231 T CA -0.372 61.738 62.100 0.016 0.000 0.960 231 T CB 2.010 70.885 68.868 0.012 0.000 0.939 231 T HN -0.053 nan 8.240 nan 0.000 0.439 232 T N 3.361 117.941 114.554 0.043 0.000 2.701 232 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 232 T C 1.138 175.866 174.700 0.048 0.000 1.040 232 T CA 1.034 63.171 62.100 0.060 0.000 1.147 232 T CB -0.093 68.806 68.868 0.051 0.000 0.865 232 T HN 0.432 nan 8.240 nan 0.000 0.426 233 N N 1.107 119.818 118.700 0.020 0.000 2.379 233 N HA 0.371 5.111 4.740 -0.000 0.000 0.260 233 N C -0.675 174.831 175.510 -0.006 0.000 1.254 233 N CA -0.649 52.398 53.050 -0.005 0.000 0.958 233 N CB 0.197 38.660 38.487 -0.039 0.000 1.208 233 N HN 0.120 nan 8.380 nan 0.000 0.532 234 L N 0.474 121.680 121.223 -0.027 0.000 2.265 234 L HA 0.380 4.720 4.340 -0.000 0.000 0.288 234 L C -0.373 176.478 176.870 -0.032 0.000 1.058 234 L CA -0.053 54.774 54.840 -0.022 0.000 0.809 234 L CB 0.191 42.230 42.059 -0.033 0.000 1.179 234 L HN 0.350 nan 8.230 nan 0.000 0.429 235 R N 5.797 126.282 120.500 -0.024 0.000 2.445 235 R HA 0.712 5.052 4.340 -0.000 0.000 0.308 235 R C -1.263 175.034 176.300 -0.004 0.000 0.961 235 R CA -0.686 55.394 56.100 -0.033 0.000 0.862 235 R CB 1.480 31.746 30.300 -0.057 0.000 1.144 235 R HN 0.643 nan 8.270 nan 0.000 0.447 236 L N 3.765 125.011 121.223 0.039 0.000 2.354 236 L HA 0.544 4.884 4.340 -0.000 0.000 0.269 236 L C -2.325 174.598 176.870 0.089 0.000 1.005 236 L CA -2.712 52.184 54.840 0.093 0.000 0.819 236 L CB 2.230 44.403 42.059 0.190 0.000 1.311 236 L HN 0.283 nan 8.230 nan 0.000 0.423 237 P HA -0.004 nan 4.420 nan 0.000 0.267 237 P C 0.275 177.665 177.300 0.150 0.000 1.200 237 P CA -0.150 63.009 63.100 0.099 0.000 0.772 237 P CB 0.698 32.488 31.700 0.150 0.000 0.855 238 K N 3.575 124.049 120.400 0.124 0.000 2.049 238 K HA -0.313 4.007 4.320 -0.000 0.000 0.219 238 K C 1.783 178.496 176.600 0.189 0.000 1.056 238 K CA 2.305 58.683 56.287 0.152 0.000 0.946 238 K CB -0.266 32.297 32.500 0.105 0.000 0.723 238 K HN 0.249 nan 8.250 nan 0.000 0.453 239 K N 0.010 120.486 120.400 0.125 0.000 2.097 239 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 239 K C 1.871 178.531 176.600 0.101 0.000 1.049 239 K CA 1.505 57.842 56.287 0.083 0.000 0.933 239 K CB 0.118 32.629 32.500 0.018 0.000 0.717 239 K HN 0.104 nan 8.250 nan 0.000 0.442 240 V N 0.789 120.790 119.914 0.144 0.000 2.488 240 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 240 V C 1.931 178.115 176.094 0.150 0.000 1.046 240 V CA 1.429 63.829 62.300 0.165 0.000 1.053 240 V CB -0.582 31.378 31.823 0.228 0.000 0.679 240 V HN 0.311 nan 8.190 nan 0.000 0.458 241 F N 1.750 121.731 119.950 0.053 0.000 2.126 241 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 241 F C 2.334 178.164 175.800 0.050 0.000 1.096 241 F CA 2.108 60.138 58.000 0.049 0.000 1.255 241 F CB -0.222 38.808 39.000 0.050 0.000 0.997 241 F HN 0.230 nan 8.300 nan 0.000 0.479 242 E N 0.264 120.475 120.200 0.018 0.000 2.077 242 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 242 E C 2.375 178.892 176.600 -0.138 0.000 0.989 242 E CA 1.057 57.402 56.400 -0.091 0.000 0.800 242 E CB -0.468 29.255 29.700 0.038 0.000 0.746 242 E HN 0.506 nan 8.360 nan 0.000 0.452 243 A N 1.522 124.302 122.820 -0.066 0.000 1.930 243 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 243 A C 2.386 179.915 177.584 -0.092 0.000 1.175 243 A CA 1.492 53.495 52.037 -0.057 0.000 0.627 243 A CB -0.555 18.446 19.000 0.002 0.000 0.815 243 A HN 0.280 nan 8.150 nan 0.000 0.443 244 A N -0.447 122.306 122.820 -0.112 0.000 1.877 244 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 244 A C 2.228 179.710 177.584 -0.170 0.000 1.186 244 A CA 1.792 53.758 52.037 -0.119 0.000 0.620 244 A CB -1.028 17.909 19.000 -0.106 0.000 0.822 244 A HN 0.379 nan 8.150 nan 0.000 0.443 245 V N 0.463 120.184 119.914 -0.321 0.000 2.287 245 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 245 V C 2.565 178.425 176.094 -0.389 0.000 1.053 245 V CA 2.472 64.543 62.300 -0.383 0.000 1.027 245 V CB -0.717 30.760 31.823 -0.578 0.000 0.646 245 V HN 0.708 nan 8.190 nan 0.000 0.447 246 K N -0.055 120.166 120.400 -0.298 0.000 2.063 246 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 246 K C 2.482 178.972 176.600 -0.184 0.000 1.048 246 K CA 1.973 58.116 56.287 -0.239 0.000 0.928 246 K CB -0.344 32.062 32.500 -0.155 0.000 0.713 246 K HN 0.419 nan 8.250 nan 0.000 0.442 247 S N 0.410 116.033 115.700 -0.130 0.000 2.368 247 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 247 S C 1.905 176.481 174.600 -0.041 0.000 1.029 247 S CA 1.074 59.234 58.200 -0.068 0.000 0.988 247 S CB -0.231 62.947 63.200 -0.037 0.000 0.838 247 S HN 0.371 nan 8.310 nan 0.000 0.462 248 I N 0.838 121.381 120.570 -0.044 0.000 2.394 248 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 248 I C 2.567 178.702 176.117 0.030 0.000 1.136 248 I CA 0.991 62.339 61.300 0.081 0.000 1.425 248 I CB -0.240 37.880 38.000 0.200 0.000 1.079 248 I HN 0.282 nan 8.210 nan 0.000 0.425 249 K N 1.071 121.318 120.400 -0.255 0.000 1.984 249 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 249 K C 2.328 178.887 176.600 -0.069 0.000 1.046 249 K CA 1.506 57.608 56.287 -0.310 0.000 0.934 249 K CB -0.271 31.891 32.500 -0.563 0.000 0.717 249 K HN 0.245 nan 8.250 nan 0.000 0.438 250 A N 1.398 124.167 122.820 -0.085 0.000 1.940 250 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 250 A C 2.295 179.877 177.584 -0.004 0.000 1.176 250 A CA 1.965 53.979 52.037 -0.038 0.000 0.631 250 A CB -0.676 18.297 19.000 -0.044 0.000 0.814 250 A HN 0.382 nan 8.150 nan 0.000 0.446 251 A N -0.109 122.720 122.820 0.014 0.000 2.015 251 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 251 A C 2.109 179.701 177.584 0.013 0.000 1.163 251 A CA 1.923 53.980 52.037 0.033 0.000 0.646 251 A CB -0.523 18.523 19.000 0.077 0.000 0.806 251 A HN 1.067 nan 8.150 nan 0.000 0.448 252 S N -0.602 115.115 115.700 0.029 0.000 2.602 252 S HA 0.099 4.569 4.470 -0.000 0.000 0.240 252 S C 1.266 175.916 174.600 0.084 0.000 0.992 252 S CA 0.581 58.771 58.200 -0.016 0.000 0.971 252 S CB -0.385 62.751 63.200 -0.107 0.000 0.855 252 S HN 0.727 nan 8.310 nan 0.000 0.481 253 S N 1.396 117.128 115.700 0.054 0.000 2.493 253 S HA -0.146 4.324 4.470 -0.000 0.000 0.243 253 S C 1.536 176.135 174.600 -0.001 0.000 0.991 253 S CA 1.331 59.555 58.200 0.040 0.000 0.957 253 S CB -1.438 61.767 63.200 0.009 0.000 0.756 253 S HN 0.592 nan 8.310 nan 0.000 0.521 254 T N 1.277 115.821 114.554 -0.017 0.000 2.946 254 T HA 0.026 4.376 4.350 -0.000 0.000 0.271 254 T C 0.481 175.142 174.700 -0.066 0.000 1.104 254 T CA 1.053 63.129 62.100 -0.040 0.000 1.114 254 T CB -0.255 68.585 68.868 -0.048 0.000 0.867 254 T HN 0.663 nan 8.240 nan 0.000 0.513 255 E N -0.259 119.884 120.200 -0.096 0.000 2.367 255 E HA 0.511 4.861 4.350 -0.000 0.000 0.273 255 E C -1.015 175.330 176.600 -0.424 0.000 0.903 255 E CA -0.840 55.408 56.400 -0.254 0.000 0.764 255 E CB 2.167 31.695 29.700 -0.287 0.000 1.252 255 E HN 0.042 nan 8.360 nan 0.000 0.446 256 K N 1.307 121.399 120.400 -0.513 0.000 2.156 256 K HA 0.571 4.891 4.320 -0.000 0.000 0.254 256 K C -1.259 174.927 176.600 -0.690 0.000 0.950 256 K CA -0.473 55.584 56.287 -0.385 0.000 0.849 256 K CB 0.943 33.355 32.500 -0.148 0.000 1.100 256 K HN 0.271 nan 8.250 nan 0.000 0.434 257 F N 1.752 121.782 119.950 0.133 0.000 2.569 257 F HA 0.326 4.853 4.527 -0.000 0.000 0.312 257 F C -2.086 173.778 175.800 0.106 0.000 1.109 257 F CA -2.461 55.518 58.000 -0.036 0.000 0.919 257 F CB 1.366 40.159 39.000 -0.346 0.000 1.211 257 F HN 0.306 nan 8.300 nan 0.000 0.446 258 P HA -0.021 nan 4.420 nan 0.000 0.264 258 P C 0.401 177.878 177.300 0.295 0.000 1.183 258 P CA 0.315 63.532 63.100 0.196 0.000 0.763 258 P CB 0.707 32.479 31.700 0.120 0.000 0.807 259 D N 2.674 123.258 120.400 0.307 0.000 2.228 259 D HA -0.153 4.487 4.640 -0.000 0.000 0.203 259 D C 2.005 178.480 176.300 0.293 0.000 0.988 259 D CA 1.999 56.222 54.000 0.371 0.000 0.864 259 D CB -0.501 40.450 40.800 0.253 0.000 0.928 259 D HN 0.497 nan 8.370 nan 0.000 0.469 260 G N -0.973 107.951 108.800 0.208 0.000 2.471 260 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 260 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 260 G C 1.356 176.343 174.900 0.146 0.000 1.125 260 G CA 0.571 45.767 45.100 0.159 0.000 0.775 260 G HN 0.375 nan 8.290 nan 0.000 0.548 261 F N 0.442 120.372 119.950 -0.034 0.000 2.098 261 F HA 0.049 4.576 4.527 0.000 0.000 0.294 261 F C 2.140 177.820 175.800 -0.201 0.000 1.107 261 F CA 0.885 58.761 58.000 -0.206 0.000 1.234 261 F CB -0.374 38.350 39.000 -0.459 0.000 1.002 261 F HN 0.212 nan 8.300 nan 0.000 0.472 262 W N 0.581 121.807 121.300 -0.124 0.000 2.611 262 W HA -0.004 4.656 4.660 -0.000 0.000 0.251 262 W C 1.546 178.137 176.519 0.119 0.000 1.265 262 W CA 0.319 57.521 57.345 -0.238 0.000 1.295 262 W CB -0.446 28.960 29.460 -0.090 0.000 1.129 262 W HN 0.020 nan 8.180 nan 0.000 0.630 263 L N 0.214 121.597 121.223 0.267 0.000 2.607 263 L HA 0.332 4.672 4.340 -0.000 0.000 0.228 263 L C 1.852 178.817 176.870 0.159 0.000 1.123 263 L CA 0.528 55.518 54.840 0.250 0.000 0.890 263 L CB -0.644 41.527 42.059 0.186 0.000 1.103 263 L HN 0.191 nan 8.230 nan 0.000 0.468 264 G N 0.254 109.120 108.800 0.109 0.000 2.148 264 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 264 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 264 G C 0.632 175.557 174.900 0.042 0.000 0.981 264 G CA 0.780 45.912 45.100 0.053 0.000 0.670 264 G HN 0.486 nan 8.290 nan 0.000 0.528 265 E N -0.248 119.986 120.200 0.055 0.000 2.062 265 E HA 0.136 4.486 4.350 -0.000 0.000 0.196 265 E C 1.236 177.880 176.600 0.074 0.000 0.949 265 E CA -0.063 56.375 56.400 0.064 0.000 0.889 265 E CB -0.017 29.727 29.700 0.072 0.000 0.928 265 E HN 0.635 nan 8.360 nan 0.000 0.476 266 Q N 1.566 121.424 119.800 0.097 0.000 2.454 266 Q HA 0.219 4.559 4.340 -0.000 0.000 0.247 266 Q C -0.045 176.055 176.000 0.167 0.000 1.028 266 Q CA 0.022 55.891 55.803 0.110 0.000 0.910 266 Q CB 0.611 29.419 28.738 0.116 0.000 1.276 266 Q HN 0.257 nan 8.270 nan 0.000 0.489 267 L N -1.417 119.873 121.223 0.111 0.000 2.330 267 L HA 0.858 5.198 4.340 -0.000 0.000 0.271 267 L C -0.784 176.069 176.870 -0.027 0.000 1.013 267 L CA -1.107 53.802 54.840 0.115 0.000 0.816 267 L CB 1.544 43.632 42.059 0.048 0.000 1.287 267 L HN 0.399 nan 8.230 nan 0.000 0.435 268 V N 1.859 121.684 119.914 -0.148 0.000 2.628 268 V HA 0.663 4.783 4.120 -0.000 0.000 0.306 268 V C -0.447 175.352 176.094 -0.491 0.000 1.045 268 V CA -0.216 61.799 62.300 -0.475 0.000 0.905 268 V CB 1.645 32.927 31.823 -0.902 0.000 0.997 268 V HN 1.068 nan 8.190 nan 0.000 0.436 269 c N 5.339 123.568 118.600 -0.618 0.000 2.848 269 c HA 0.795 5.365 4.570 -0.000 0.000 0.317 269 c C -0.996 172.742 174.090 -0.586 0.000 1.260 269 c CA -0.942 55.136 56.329 -0.418 0.000 1.656 269 c CB 1.700 44.080 42.510 -0.217 0.000 2.174 269 c HN 0.923 nan 8.230 nan 0.000 0.479 270 W N 0.303 121.622 121.300 0.032 0.000 3.075 270 W HA 0.389 5.049 4.660 -0.000 0.000 0.334 270 W C -0.502 176.025 176.519 0.015 0.000 1.243 270 W CA -0.498 56.859 57.345 0.020 0.000 1.170 270 W CB 1.090 30.560 29.460 0.018 0.000 1.452 270 W HN 0.749 nan 8.180 nan 0.000 0.572 271 Q N 1.470 121.428 119.800 0.263 0.000 2.349 271 Q HA 0.320 4.660 4.340 -0.000 0.000 0.287 271 Q C 0.488 176.574 176.000 0.143 0.000 1.044 271 Q CA 0.244 56.135 55.803 0.147 0.000 0.918 271 Q CB 0.927 29.732 28.738 0.111 0.000 1.242 271 Q HN 0.440 nan 8.270 nan 0.000 0.405 272 A N 3.669 126.550 122.820 0.102 0.000 2.569 272 A HA 0.309 4.629 4.320 -0.000 0.000 0.288 272 A C 1.047 178.691 177.584 0.100 0.000 1.326 272 A CA 0.802 52.897 52.037 0.097 0.000 0.978 272 A CB -1.427 17.612 19.000 0.065 0.000 1.054 272 A HN 1.272 nan 8.150 nan 0.000 0.558 273 G N 1.524 110.400 108.800 0.126 0.000 2.143 273 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.175 273 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.175 273 G C 0.550 175.498 174.900 0.079 0.000 1.004 273 G CA 0.723 45.892 45.100 0.115 0.000 0.671 273 G HN 1.880 nan 8.290 nan 0.000 0.512 274 T N -2.194 112.390 114.554 0.051 0.000 3.084 274 T HA 0.372 4.722 4.350 -0.000 0.000 0.270 274 T C 0.784 175.337 174.700 -0.245 0.000 1.008 274 T CA 0.778 62.859 62.100 -0.032 0.000 0.900 274 T CB 0.474 69.355 68.868 0.023 0.000 1.084 274 T HN 0.363 nan 8.240 nan 0.000 0.538 275 T N 6.165 120.527 114.554 -0.321 0.000 2.778 275 T HA 0.146 4.496 4.350 -0.000 0.000 0.282 275 T C -2.140 171.954 174.700 -1.010 0.000 0.983 275 T CA -0.541 61.020 62.100 -0.899 0.000 1.193 275 T CB 0.510 68.718 68.868 -1.099 0.000 0.938 275 T HN 0.255 nan 8.240 nan 0.000 0.523 276 P HA 0.072 nan 4.420 nan 0.000 0.231 276 P C 0.252 177.383 177.300 -0.282 0.000 1.756 276 P CA -0.303 62.473 63.100 -0.539 0.000 0.990 276 P CB -0.287 31.105 31.700 -0.513 0.000 1.973 277 W N 2.283 123.553 121.300 -0.049 0.000 2.321 277 W HA -0.293 4.367 4.660 -0.000 0.000 0.306 277 W C 2.081 178.705 176.519 0.175 0.000 1.217 277 W CA 1.528 58.910 57.345 0.062 0.000 1.257 277 W CB -1.570 27.855 29.460 -0.058 0.000 1.145 277 W HN 0.284 nan 8.180 nan 0.000 0.509 278 N N 1.578 120.531 118.700 0.422 0.000 2.258 278 N HA -0.241 4.499 4.740 -0.000 0.000 0.187 278 N C 1.457 177.088 175.510 0.201 0.000 1.012 278 N CA 2.097 55.391 53.050 0.407 0.000 0.870 278 N CB -1.338 37.344 38.487 0.325 0.000 0.977 278 N HN 0.452 nan 8.380 nan 0.000 0.434 279 I N -4.212 116.386 120.570 0.046 0.000 3.111 279 I HA 0.195 4.365 4.170 -0.000 0.000 0.272 279 I C -0.469 175.553 176.117 -0.159 0.000 1.268 279 I CA 0.068 61.300 61.300 -0.112 0.000 1.467 279 I CB -0.179 37.658 38.000 -0.272 0.000 1.087 279 I HN -0.170 nan 8.210 nan 0.000 0.467 280 F N 4.197 124.268 119.950 0.201 0.000 2.415 280 F HA 0.559 5.086 4.527 -0.000 0.000 0.348 280 F C -2.058 173.916 175.800 0.290 0.000 1.119 280 F CA -2.961 55.208 58.000 0.282 0.000 1.069 280 F CB 0.708 39.874 39.000 0.277 0.000 1.124 280 F HN -0.108 nan 8.300 nan 0.000 0.472 281 P HA 0.214 nan 4.420 nan 0.000 0.276 281 P C -0.823 176.707 177.300 0.383 0.000 1.244 281 P CA -0.268 63.039 63.100 0.345 0.000 0.801 281 P CB 1.655 33.506 31.700 0.251 0.000 1.006 282 V N -0.218 119.850 119.914 0.257 0.000 2.644 282 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 282 V C 0.157 176.353 176.094 0.171 0.000 1.053 282 V CA -0.724 61.711 62.300 0.225 0.000 0.987 282 V CB 0.615 32.521 31.823 0.137 0.000 1.006 282 V HN 0.291 nan 8.190 nan 0.000 0.472 283 I N 3.134 123.798 120.570 0.157 0.000 2.378 283 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 283 I C 0.148 176.266 176.117 0.001 0.000 0.992 283 I CA -0.099 61.236 61.300 0.057 0.000 1.154 283 I CB 1.842 39.850 38.000 0.014 0.000 1.315 283 I HN 0.671 nan 8.210 nan 0.000 0.448 284 S N 7.188 122.861 115.700 -0.046 0.000 2.433 284 S HA 0.604 5.074 4.470 -0.000 0.000 0.310 284 S C -0.385 174.106 174.600 -0.182 0.000 1.097 284 S CA -0.579 57.533 58.200 -0.147 0.000 1.103 284 S CB 0.901 64.012 63.200 -0.148 0.000 0.992 284 S HN 0.346 nan 8.310 nan 0.000 0.469 285 L N 3.989 125.029 121.223 -0.304 0.000 2.305 285 L HA 0.503 4.843 4.340 -0.000 0.000 0.284 285 L C -1.262 175.333 176.870 -0.459 0.000 1.013 285 L CA -0.791 53.865 54.840 -0.308 0.000 0.819 285 L CB 0.721 42.589 42.059 -0.318 0.000 1.227 285 L HN 0.581 nan 8.230 nan 0.000 0.417 286 Y N 3.901 123.921 120.300 -0.466 0.000 2.326 286 Y HA 0.520 5.070 4.550 -0.000 0.000 0.337 286 Y C 0.052 175.631 175.900 -0.535 0.000 1.023 286 Y CA -0.383 57.397 58.100 -0.533 0.000 1.143 286 Y CB 1.214 39.402 38.460 -0.453 0.000 1.183 286 Y HN 0.366 nan 8.280 nan 0.000 0.485 287 L N 4.248 125.060 121.223 -0.685 0.000 2.334 287 L HA 0.482 4.822 4.340 -0.000 0.000 0.273 287 L C 0.107 176.709 176.870 -0.446 0.000 1.013 287 L CA -1.072 53.384 54.840 -0.641 0.000 0.816 287 L CB 1.686 43.164 42.059 -0.969 0.000 1.278 287 L HN 0.626 nan 8.230 nan 0.000 0.431 288 M N 1.557 121.062 119.600 -0.158 0.000 2.251 288 M HA 0.177 4.657 4.480 -0.000 0.000 0.343 288 M C 0.484 176.860 176.300 0.128 0.000 1.245 288 M CA 0.469 55.772 55.300 0.005 0.000 1.061 288 M CB 0.659 33.291 32.600 0.053 0.000 1.723 288 M HN 0.731 nan 8.290 nan 0.000 0.449 289 G N 2.850 111.786 108.800 0.227 0.000 2.606 289 G HA2 0.258 4.218 3.960 -0.000 0.000 0.262 289 G HA3 0.258 4.218 3.960 -0.000 0.000 0.262 289 G C 0.067 175.142 174.900 0.291 0.000 1.394 289 G CA -0.343 44.998 45.100 0.402 0.000 1.044 289 G HN 0.786 nan 8.290 nan 0.000 0.553 290 E N -1.210 119.157 120.200 0.279 0.000 2.460 290 E HA 0.107 4.457 4.350 -0.000 0.000 0.200 290 E C 0.938 177.616 176.600 0.129 0.000 1.011 290 E CA 0.111 56.617 56.400 0.177 0.000 0.912 290 E CB 0.737 30.522 29.700 0.142 0.000 0.953 290 E HN 0.313 nan 8.360 nan 0.000 0.494 291 V N -1.703 118.298 119.914 0.146 0.000 3.046 291 V HA 0.509 4.629 4.120 -0.000 0.000 0.316 291 V C 0.333 176.491 176.094 0.107 0.000 1.104 291 V CA -0.976 61.389 62.300 0.108 0.000 1.006 291 V CB 1.483 33.366 31.823 0.100 0.000 1.058 291 V HN -0.169 nan 8.190 nan 0.000 0.440 292 T N 3.534 118.136 114.554 0.081 0.000 2.891 292 T HA 0.065 4.415 4.350 -0.000 0.000 0.296 292 T C 0.752 175.500 174.700 0.081 0.000 1.025 292 T CA 1.227 63.370 62.100 0.072 0.000 1.149 292 T CB -0.592 68.308 68.868 0.054 0.000 1.007 292 T HN 1.036 nan 8.240 nan 0.000 0.528 293 N N 1.274 120.020 118.700 0.076 0.000 2.678 293 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 293 N C -0.173 175.400 175.510 0.105 0.000 1.119 293 N CA 0.889 53.985 53.050 0.077 0.000 0.718 293 N CB -0.550 37.974 38.487 0.061 0.000 1.060 293 N HN 0.723 nan 8.380 nan 0.000 0.552 294 Q N 0.685 120.565 119.800 0.134 0.000 2.333 294 Q HA 0.566 4.906 4.340 -0.000 0.000 0.267 294 Q C -0.437 175.696 176.000 0.222 0.000 1.012 294 Q CA -0.289 55.626 55.803 0.187 0.000 0.824 294 Q CB 1.815 30.679 28.738 0.210 0.000 1.290 294 Q HN 0.303 nan 8.270 nan 0.000 0.449 295 S N 2.709 118.560 115.700 0.251 0.000 2.811 295 S HA 0.908 5.378 4.470 -0.000 0.000 0.311 295 S C -0.698 174.084 174.600 0.303 0.000 1.152 295 S CA -0.621 57.708 58.200 0.214 0.000 0.864 295 S CB 1.401 64.663 63.200 0.104 0.000 1.226 295 S HN 0.603 nan 8.310 nan 0.000 0.541 296 F N -1.445 118.511 119.950 0.010 0.000 2.711 296 F HA 0.866 5.393 4.527 0.000 0.000 0.313 296 F C -0.889 174.652 175.800 -0.432 0.000 1.141 296 F CA -1.212 56.649 58.000 -0.231 0.000 0.941 296 F CB 1.262 39.929 39.000 -0.554 0.000 1.349 296 F HN 0.998 nan 8.300 nan 0.000 0.464 297 R N 2.105 122.306 120.500 -0.499 0.000 2.837 297 R HA 0.890 5.230 4.340 -0.000 0.000 0.271 297 R C -1.607 174.394 176.300 -0.498 0.000 0.993 297 R CA -0.974 54.602 56.100 -0.874 0.000 0.931 297 R CB 2.658 31.976 30.300 -1.638 0.000 1.206 297 R HN 1.012 nan 8.270 nan 0.000 0.474 298 I N -1.016 119.227 120.570 -0.544 0.000 2.569 298 I HA 0.511 4.681 4.170 -0.000 0.000 0.296 298 I C -1.038 174.958 176.117 -0.201 0.000 1.028 298 I CA -0.864 60.195 61.300 -0.402 0.000 1.082 298 I CB 2.648 40.139 38.000 -0.848 0.000 1.264 298 I HN 0.499 nan 8.210 nan 0.000 0.429 299 T N 6.623 121.214 114.554 0.062 0.000 2.771 299 T HA 0.561 4.911 4.350 -0.000 0.000 0.281 299 T C -0.115 174.706 174.700 0.203 0.000 0.982 299 T CA -0.362 61.784 62.100 0.076 0.000 0.978 299 T CB 1.261 70.154 68.868 0.042 0.000 0.930 299 T HN 0.321 nan 8.240 nan 0.000 0.447 300 I N 4.475 125.137 120.570 0.152 0.000 2.339 300 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 300 I C 0.178 176.391 176.117 0.160 0.000 0.994 300 I CA -0.771 60.634 61.300 0.176 0.000 1.191 300 I CB 0.856 38.983 38.000 0.211 0.000 1.343 300 I HN 0.476 nan 8.210 nan 0.000 0.458 301 L N 7.707 128.947 121.223 0.028 0.000 2.399 301 L HA 0.390 4.729 4.340 -0.000 0.000 0.265 301 L C -1.018 175.693 176.870 -0.264 0.000 1.089 301 L CA -1.510 53.288 54.840 -0.069 0.000 0.802 301 L CB 0.866 42.805 42.059 -0.199 0.000 1.180 301 L HN 0.321 nan 8.230 nan 0.000 0.454 302 P HA -0.176 nan 4.420 nan 0.000 0.219 302 P C 0.850 177.816 177.300 -0.557 0.000 1.146 302 P CA 1.175 63.758 63.100 -0.862 0.000 0.808 302 P CB 0.280 31.881 31.700 -0.165 0.000 0.779 303 Q N -0.507 118.955 119.800 -0.562 0.000 2.439 303 Q HA -0.108 4.232 4.340 -0.000 0.000 0.211 303 Q C 2.299 178.126 176.000 -0.289 0.000 0.978 303 Q CA 1.268 56.695 55.803 -0.627 0.000 0.897 303 Q CB -0.458 27.779 28.738 -0.835 0.000 0.956 303 Q HN 0.473 nan 8.270 nan 0.000 0.483 304 Q N -1.441 118.198 119.800 -0.267 0.000 2.274 304 Q HA -0.023 4.317 4.340 -0.000 0.000 0.198 304 Q C 1.056 177.044 176.000 -0.019 0.000 0.955 304 Q CA 0.675 56.414 55.803 -0.106 0.000 0.859 304 Q CB 0.153 28.863 28.738 -0.046 0.000 0.956 304 Q HN 0.654 nan 8.270 nan 0.000 0.516 305 Y N -0.863 119.433 120.300 -0.006 0.000 2.502 305 Y HA 0.329 4.879 4.550 0.000 0.000 0.295 305 Y C 0.081 175.966 175.900 -0.024 0.000 1.193 305 Y CA 0.035 58.110 58.100 -0.041 0.000 1.295 305 Y CB -0.145 38.270 38.460 -0.074 0.000 1.059 305 Y HN -0.121 nan 8.280 nan 0.000 0.514 306 L N 3.017 124.211 121.223 -0.048 0.000 2.387 306 L HA 0.390 4.730 4.340 -0.000 0.000 0.259 306 L C 0.054 177.050 176.870 0.210 0.000 1.050 306 L CA -0.568 54.304 54.840 0.053 0.000 0.922 306 L CB 0.785 42.731 42.059 -0.188 0.000 1.280 306 L HN 0.126 nan 8.230 nan 0.000 0.449 307 R N 5.201 125.829 120.500 0.214 0.000 2.401 307 R HA 0.240 4.580 4.340 -0.000 0.000 0.299 307 R C -2.259 174.214 176.300 0.288 0.000 1.064 307 R CA -1.166 55.063 56.100 0.215 0.000 1.000 307 R CB 0.801 31.175 30.300 0.124 0.000 0.973 307 R HN 0.184 nan 8.270 nan 0.000 0.438 308 P HA 0.029 nan 4.420 nan 0.000 0.276 308 P C -0.797 176.485 177.300 -0.030 0.000 1.230 308 P CA -0.159 62.955 63.100 0.024 0.000 0.776 308 P CB 1.328 33.032 31.700 0.007 0.000 0.888 309 V N -0.087 119.767 119.914 -0.100 0.000 3.126 309 V HA 0.503 4.623 4.120 -0.000 0.000 0.314 309 V C 0.041 176.084 176.094 -0.085 0.000 1.138 309 V CA -1.396 60.869 62.300 -0.058 0.000 1.034 309 V CB 1.350 33.161 31.823 -0.019 0.000 1.075 309 V HN 0.399 nan 8.190 nan 0.000 0.442 310 E N 1.412 121.579 120.200 -0.056 0.000 2.442 310 E HA 0.006 4.356 4.350 -0.000 0.000 0.262 310 E C -0.378 176.185 176.600 -0.061 0.000 1.004 310 E CA 0.143 56.511 56.400 -0.054 0.000 0.928 310 E CB 0.363 30.040 29.700 -0.039 0.000 0.937 310 E HN 0.766 nan 8.360 nan 0.000 0.446 311 D N 2.170 122.534 120.400 -0.061 0.000 2.488 311 D HA -0.074 4.566 4.640 -0.000 0.000 0.238 311 D C 1.005 177.278 176.300 -0.046 0.000 1.138 311 D CA -0.015 53.950 54.000 -0.059 0.000 0.873 311 D CB 1.297 42.068 40.800 -0.048 0.000 1.183 311 D HN 0.133 nan 8.370 nan 0.000 0.458 312 V N 3.820 123.704 119.914 -0.049 0.000 2.324 312 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 312 V C 1.434 177.510 176.094 -0.030 0.000 1.060 312 V CA 2.461 64.737 62.300 -0.038 0.000 1.042 312 V CB -0.741 31.056 31.823 -0.043 0.000 0.650 312 V HN 0.733 nan 8.190 nan 0.000 0.450 313 A N -1.644 121.157 122.820 -0.030 0.000 2.218 313 A HA 0.404 4.724 4.320 -0.000 0.000 0.198 313 A C 0.733 178.304 177.584 -0.022 0.000 1.857 313 A CA 0.350 52.373 52.037 -0.023 0.000 1.620 313 A CB 0.047 19.034 19.000 -0.021 0.000 1.424 313 A HN 0.250 nan 8.150 nan 0.000 0.562 314 T N 2.455 116.998 114.554 -0.019 0.000 2.794 314 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 314 T C 0.053 174.743 174.700 -0.017 0.000 0.949 314 T CA 0.103 62.193 62.100 -0.016 0.000 1.101 314 T CB 0.589 69.450 68.868 -0.012 0.000 0.905 314 T HN 0.340 nan 8.240 nan 0.000 0.516 315 S N 3.678 119.368 115.700 -0.017 0.000 2.611 315 S HA 0.009 4.479 4.470 -0.000 0.000 0.317 315 S C 0.997 175.591 174.600 -0.009 0.000 1.208 315 S CA -0.024 58.166 58.200 -0.017 0.000 1.217 315 S CB 0.038 63.229 63.200 -0.015 0.000 1.085 315 S HN 0.888 nan 8.310 nan 0.000 0.529 316 Q N 2.151 121.946 119.800 -0.009 0.000 2.378 316 Q HA 0.057 4.397 4.340 -0.000 0.000 0.184 316 Q C -1.087 174.920 176.000 0.012 0.000 0.715 316 Q CA -0.079 55.726 55.803 0.003 0.000 0.903 316 Q CB 0.612 29.351 28.738 0.003 0.000 1.266 316 Q HN 0.544 nan 8.270 nan 0.000 0.415 317 D N 2.094 122.495 120.400 0.003 0.000 2.181 317 D HA 0.235 4.875 4.640 -0.000 0.000 0.248 317 D C -1.080 175.216 176.300 -0.007 0.000 1.020 317 D CA -0.247 53.764 54.000 0.019 0.000 0.891 317 D CB 1.493 42.297 40.800 0.008 0.000 1.187 317 D HN 0.175 nan 8.370 nan 0.000 0.443 318 D N 1.224 121.645 120.400 0.035 0.000 2.317 318 D HA 0.172 4.812 4.640 -0.000 0.000 0.252 318 D C -0.177 176.027 176.300 -0.161 0.000 1.174 318 D CA 0.033 53.989 54.000 -0.074 0.000 0.866 318 D CB 0.869 41.713 40.800 0.072 0.000 1.127 318 D HN 0.190 nan 8.370 nan 0.000 0.467 319 c N 3.041 121.425 118.600 -0.360 0.000 2.456 319 c HA 0.612 5.182 4.570 -0.000 0.000 0.325 319 c C -0.366 173.462 174.090 -0.436 0.000 1.217 319 c CA -0.774 55.392 56.329 -0.271 0.000 1.687 319 c CB -0.135 42.280 42.510 -0.158 0.000 2.270 319 c HN 0.538 nan 8.230 nan 0.000 0.499 320 Y N 0.008 120.326 120.300 0.031 0.000 2.669 320 Y HA 0.659 5.209 4.550 -0.000 0.000 0.335 320 Y C 0.074 176.058 175.900 0.141 0.000 1.116 320 Y CA -1.119 57.039 58.100 0.095 0.000 1.081 320 Y CB 1.212 39.754 38.460 0.136 0.000 1.297 320 Y HN 0.451 nan 8.280 nan 0.000 0.484 321 K N 0.446 121.051 120.400 0.342 0.000 2.426 321 K HA 0.370 4.690 4.320 -0.000 0.000 0.251 321 K C -1.777 174.941 176.600 0.196 0.000 0.941 321 K CA -0.959 55.480 56.287 0.253 0.000 0.808 321 K CB 2.108 34.687 32.500 0.132 0.000 1.265 321 K HN 0.482 nan 8.250 nan 0.000 0.432 322 F N 2.332 122.105 119.950 -0.295 0.000 2.487 322 F HA 0.140 4.667 4.527 -0.000 0.000 0.364 322 F C 0.561 176.307 175.800 -0.089 0.000 1.126 322 F CA -0.630 57.151 58.000 -0.365 0.000 1.135 322 F CB 0.209 38.668 39.000 -0.903 0.000 1.127 322 F HN 0.617 nan 8.300 nan 0.000 0.559 323 A N 7.885 130.593 122.820 -0.187 0.000 2.648 323 A HA 0.353 4.673 4.320 -0.000 0.000 0.269 323 A C 0.202 177.612 177.584 -0.291 0.000 1.392 323 A CA -0.062 51.883 52.037 -0.153 0.000 1.019 323 A CB -1.246 17.748 19.000 -0.010 0.000 1.009 323 A HN 0.599 nan 8.150 nan 0.000 0.565 324 I N 0.954 121.158 120.570 -0.610 0.000 2.478 324 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 324 I C -0.208 175.839 176.117 -0.117 0.000 1.042 324 I CA -0.330 60.697 61.300 -0.456 0.000 1.067 324 I CB 2.329 39.873 38.000 -0.759 0.000 1.233 324 I HN 0.297 nan 8.210 nan 0.000 0.431 325 S N 4.256 119.933 115.700 -0.037 0.000 2.667 325 S HA 0.528 4.998 4.470 -0.000 0.000 0.292 325 S C -0.789 173.539 174.600 -0.453 0.000 1.126 325 S CA -0.894 57.207 58.200 -0.165 0.000 0.881 325 S CB 2.087 65.200 63.200 -0.145 0.000 1.132 325 S HN 0.649 nan 8.310 nan 0.000 0.492 326 Q N 0.404 119.628 119.800 -0.960 0.000 2.306 326 Q HA 0.577 4.917 4.340 -0.000 0.000 0.241 326 Q C -0.604 175.200 176.000 -0.326 0.000 0.948 326 Q CA -0.271 55.032 55.803 -0.834 0.000 0.886 326 Q CB 1.001 29.160 28.738 -0.966 0.000 1.227 326 Q HN 0.766 nan 8.270 nan 0.000 0.457 327 S N 0.669 116.259 115.700 -0.184 0.000 2.569 327 S HA 0.440 4.910 4.470 -0.000 0.000 0.280 327 S C -0.353 174.198 174.600 -0.082 0.000 1.111 327 S CA -0.141 57.990 58.200 -0.115 0.000 0.887 327 S CB 1.648 64.792 63.200 -0.093 0.000 1.095 327 S HN 0.732 nan 8.310 nan 0.000 0.476 328 S N 0.642 116.293 115.700 -0.082 0.000 2.629 328 S HA 0.165 4.635 4.470 -0.000 0.000 0.236 328 S C 0.623 175.144 174.600 -0.130 0.000 1.010 328 S CA 0.410 58.565 58.200 -0.076 0.000 0.981 328 S CB -0.083 63.090 63.200 -0.044 0.000 0.919 328 S HN 0.948 nan 8.310 nan 0.000 0.514 329 T N -1.688 112.781 114.554 -0.141 0.000 3.380 329 T HA 0.633 4.983 4.350 -0.000 0.000 0.289 329 T C 0.769 175.343 174.700 -0.209 0.000 1.012 329 T CA 0.042 62.039 62.100 -0.173 0.000 0.944 329 T CB 0.039 68.830 68.868 -0.128 0.000 1.172 329 T HN 1.320 nan 8.240 nan 0.000 0.502 330 G N 0.942 109.616 108.800 -0.211 0.000 2.655 330 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.680 330 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.680 330 G C -0.486 174.353 174.900 -0.102 0.000 1.302 330 G CA -0.669 44.329 45.100 -0.170 0.000 0.872 330 G HN 0.465 nan 8.290 nan 0.000 0.540 331 T N -0.048 114.471 114.554 -0.058 0.000 2.907 331 T HA 0.503 4.853 4.350 -0.000 0.000 0.298 331 T C 0.302 174.967 174.700 -0.058 0.000 1.017 331 T CA 0.170 62.252 62.100 -0.031 0.000 1.118 331 T CB 1.294 70.165 68.868 0.004 0.000 0.948 331 T HN 1.135 nan 8.240 nan 0.000 0.531 332 V N 4.938 124.826 119.914 -0.044 0.000 2.443 332 V HA 0.325 4.445 4.120 -0.000 0.000 0.293 332 V C -0.122 175.970 176.094 -0.004 0.000 1.021 332 V CA -0.679 61.598 62.300 -0.038 0.000 0.848 332 V CB 1.501 33.295 31.823 -0.047 0.000 0.998 332 V HN 0.890 nan 8.190 nan 0.000 0.424 333 M N 4.589 124.202 119.600 0.021 0.000 2.435 333 M HA 0.389 4.869 4.480 -0.000 0.000 0.344 333 M C 0.977 177.320 176.300 0.072 0.000 1.329 333 M CA 0.130 55.457 55.300 0.045 0.000 1.320 333 M CB 0.602 33.238 32.600 0.060 0.000 1.309 333 M HN 0.802 nan 8.290 nan 0.000 0.451 334 G N 0.979 109.814 108.800 0.058 0.000 2.508 334 G HA2 0.456 4.416 3.960 -0.000 0.000 0.278 334 G HA3 0.456 4.416 3.960 -0.000 0.000 0.278 334 G C 0.896 175.850 174.900 0.089 0.000 1.389 334 G CA -0.012 45.128 45.100 0.066 0.000 1.050 334 G HN 0.732 nan 8.290 nan 0.000 0.522 335 A N -1.126 121.750 122.820 0.093 0.000 1.940 335 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 335 A C 2.559 180.213 177.584 0.117 0.000 1.176 335 A CA 2.947 55.051 52.037 0.112 0.000 0.631 335 A CB -0.952 18.172 19.000 0.207 0.000 0.814 335 A HN 1.309 nan 8.150 nan 0.000 0.446 336 V N -2.359 117.619 119.914 0.108 0.000 2.626 336 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 336 V C 2.020 178.183 176.094 0.115 0.000 1.067 336 V CA 1.569 63.928 62.300 0.099 0.000 1.081 336 V CB -0.851 31.024 31.823 0.086 0.000 0.686 336 V HN 0.417 nan 8.190 nan 0.000 0.468 337 I N -0.189 120.465 120.570 0.140 0.000 2.400 337 I HA 0.009 4.179 4.170 -0.000 0.000 0.248 337 I C 2.567 178.885 176.117 0.335 0.000 1.109 337 I CA 1.547 62.974 61.300 0.212 0.000 1.425 337 I CB -0.852 37.241 38.000 0.155 0.000 1.094 337 I HN 0.323 nan 8.210 nan 0.000 0.425 338 M N 0.146 119.894 119.600 0.246 0.000 2.254 338 M HA -0.141 4.339 4.480 -0.000 0.000 0.265 338 M C 2.003 178.406 176.300 0.172 0.000 1.066 338 M CA 1.263 56.719 55.300 0.259 0.000 1.123 338 M CB -0.425 32.246 32.600 0.118 0.000 1.388 338 M HN 0.179 nan 8.290 nan 0.000 0.425 339 E N 0.481 120.726 120.200 0.074 0.000 2.114 339 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 339 E C 1.940 178.476 176.600 -0.108 0.000 1.008 339 E CA 1.295 57.691 56.400 -0.006 0.000 0.810 339 E CB -0.396 29.312 29.700 0.013 0.000 0.739 339 E HN 0.635 nan 8.360 nan 0.000 0.456 340 G N -0.535 108.095 108.800 -0.282 0.000 2.956 340 G HA2 0.073 4.033 3.960 -0.000 0.000 0.207 340 G HA3 0.073 4.033 3.960 -0.000 0.000 0.207 340 G C -0.017 174.312 174.900 -0.952 0.000 1.162 340 G CA 0.068 44.760 45.100 -0.680 0.000 0.796 340 G HN -0.005 nan 8.290 nan 0.000 0.527 341 F N -2.718 117.278 119.950 0.077 0.000 2.650 341 F HA 0.494 5.021 4.527 -0.000 0.000 0.320 341 F C -0.963 174.895 175.800 0.096 0.000 1.091 341 F CA -1.807 56.255 58.000 0.103 0.000 0.962 341 F CB 1.380 40.484 39.000 0.174 0.000 1.363 341 F HN -0.123 nan 8.300 nan 0.000 0.482 342 Y N 1.865 122.236 120.300 0.119 0.000 2.335 342 Y HA 0.687 5.237 4.550 0.000 0.000 0.339 342 Y C -1.091 174.675 175.900 -0.223 0.000 0.987 342 Y CA -1.507 56.565 58.100 -0.047 0.000 1.140 342 Y CB 1.007 39.436 38.460 -0.052 0.000 1.173 342 Y HN 0.306 nan 8.280 nan 0.000 0.486 343 V N 7.365 126.927 119.914 -0.587 0.000 2.384 343 V HA 0.373 4.493 4.120 -0.000 0.000 0.287 343 V C -0.650 174.861 176.094 -0.971 0.000 1.020 343 V CA -1.006 60.759 62.300 -0.892 0.000 0.850 343 V CB 1.271 32.623 31.823 -0.785 0.000 0.987 343 V HN 0.559 nan 8.190 nan 0.000 0.436 344 V N 5.573 124.872 119.914 -1.025 0.000 2.350 344 V HA 0.408 4.528 4.120 -0.000 0.000 0.276 344 V C -0.384 175.225 176.094 -0.808 0.000 1.028 344 V CA -0.289 61.549 62.300 -0.770 0.000 0.860 344 V CB 0.979 32.478 31.823 -0.539 0.000 0.990 344 V HN 0.707 nan 8.190 nan 0.000 0.453 345 F N 2.901 122.362 119.950 -0.815 0.000 2.451 345 F HA 0.282 4.809 4.527 -0.000 0.000 0.356 345 F C 0.815 176.275 175.800 -0.568 0.000 1.178 345 F CA -0.403 57.059 58.000 -0.897 0.000 1.210 345 F CB 0.479 38.409 39.000 -1.782 0.000 1.504 345 F HN 0.434 nan 8.300 nan 0.000 0.598 346 D N 2.969 123.269 120.400 -0.167 0.000 2.619 346 D HA 0.113 4.753 4.640 -0.000 0.000 0.224 346 D C 1.469 177.806 176.300 0.062 0.000 1.133 346 D CA 0.061 54.038 54.000 -0.038 0.000 1.017 346 D CB 0.183 40.974 40.800 -0.015 0.000 1.077 346 D HN 0.422 nan 8.370 nan 0.000 0.503 347 R N 1.307 121.880 120.500 0.122 0.000 2.103 347 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 347 R C 2.111 178.532 176.300 0.202 0.000 1.142 347 R CA 1.608 57.866 56.100 0.262 0.000 0.960 347 R CB -0.137 30.353 30.300 0.317 0.000 0.858 347 R HN 0.343 nan 8.270 nan 0.000 0.439 348 A N 1.079 123.987 122.820 0.147 0.000 1.978 348 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 348 A C 1.673 179.295 177.584 0.062 0.000 1.170 348 A CA 1.370 53.470 52.037 0.104 0.000 0.636 348 A CB -0.190 18.858 19.000 0.080 0.000 0.810 348 A HN 0.253 nan 8.150 nan 0.000 0.448 349 R N -1.252 119.269 120.500 0.036 0.000 2.546 349 R HA 0.200 4.540 4.340 -0.000 0.000 0.320 349 R C -0.578 175.737 176.300 0.025 0.000 1.021 349 R CA -0.166 55.932 56.100 -0.002 0.000 1.088 349 R CB 0.196 30.447 30.300 -0.082 0.000 1.278 349 R HN 0.408 nan 8.270 nan 0.000 0.557 350 K N 1.858 122.308 120.400 0.083 0.000 3.451 350 K HA -0.257 4.063 4.320 -0.000 0.000 0.273 350 K C -0.657 176.013 176.600 0.117 0.000 0.944 350 K CA 1.005 57.363 56.287 0.118 0.000 0.734 350 K CB -1.258 31.288 32.500 0.077 0.000 1.437 350 K HN 0.494 nan 8.250 nan 0.000 0.454 351 R N -0.851 119.719 120.500 0.117 0.000 2.692 351 R HA 0.653 4.993 4.340 -0.000 0.000 0.269 351 R C -1.140 175.227 176.300 0.112 0.000 1.030 351 R CA -1.155 55.028 56.100 0.138 0.000 0.882 351 R CB 1.274 31.640 30.300 0.109 0.000 1.250 351 R HN 0.067 nan 8.270 nan 0.000 0.465 352 I N 1.116 121.748 120.570 0.104 0.000 2.406 352 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 352 I C 0.073 176.092 176.117 -0.164 0.000 0.999 352 I CA -0.920 60.267 61.300 -0.189 0.000 1.124 352 I CB 2.302 40.115 38.000 -0.313 0.000 1.289 352 I HN 0.870 nan 8.210 nan 0.000 0.441 353 G N 5.215 113.676 108.800 -0.564 0.000 2.400 353 G HA2 0.728 4.688 3.960 -0.000 0.000 0.333 353 G HA3 0.728 4.688 3.960 -0.000 0.000 0.333 353 G C -1.339 173.018 174.900 -0.905 0.000 1.143 353 G CA -0.236 44.275 45.100 -0.982 0.000 0.914 353 G HN 0.325 nan 8.290 nan 0.000 0.480 354 F N 0.438 120.039 119.950 -0.582 0.000 2.540 354 F HA 0.752 5.279 4.527 -0.000 0.000 0.317 354 F C 0.391 176.027 175.800 -0.273 0.000 1.104 354 F CA -0.535 57.239 58.000 -0.376 0.000 0.913 354 F CB 2.777 41.596 39.000 -0.300 0.000 1.170 354 F HN 0.730 nan 8.300 nan 0.000 0.450 355 A N 1.416 124.269 122.820 0.056 0.000 2.594 355 A HA 0.717 5.037 4.320 -0.000 0.000 0.295 355 A C -1.489 176.297 177.584 0.337 0.000 1.071 355 A CA -0.838 51.278 52.037 0.131 0.000 0.685 355 A CB 1.076 19.997 19.000 -0.132 0.000 1.285 355 A HN 0.451 nan 8.150 nan 0.000 0.405 356 V N 1.913 122.015 119.914 0.312 0.000 2.540 356 V HA 0.228 4.348 4.120 -0.000 0.000 0.297 356 V C 1.276 177.466 176.094 0.160 0.000 1.024 356 V CA 0.659 63.087 62.300 0.214 0.000 1.105 356 V CB 0.920 32.786 31.823 0.072 0.000 0.938 356 V HN 0.974 nan 8.190 nan 0.000 0.482 357 S N 4.277 120.038 115.700 0.102 0.000 2.585 357 S HA 0.381 4.851 4.470 -0.000 0.000 0.273 357 S C 1.302 175.936 174.600 0.057 0.000 1.339 357 S CA -0.047 58.213 58.200 0.100 0.000 1.028 357 S CB 1.344 64.582 63.200 0.063 0.000 0.906 357 S HN 0.978 nan 8.310 nan 0.000 0.528 358 A N 2.185 125.030 122.820 0.041 0.000 2.119 358 A HA 0.032 4.351 4.320 -0.000 0.000 0.216 358 A C 1.788 179.477 177.584 0.175 0.000 1.152 358 A CA 0.973 53.048 52.037 0.064 0.000 0.708 358 A CB -1.060 17.925 19.000 -0.025 0.000 0.805 358 A HN 1.197 nan 8.150 nan 0.000 0.460 359 c N 0.360 119.010 118.600 0.083 0.000 2.492 359 c HA 0.394 4.964 4.570 -0.000 0.000 0.317 359 c C 0.999 175.032 174.090 -0.096 0.000 1.347 359 c CA -0.821 55.502 56.329 -0.009 0.000 1.759 359 c CB -2.431 40.068 42.510 -0.017 0.000 2.127 359 c HN 0.649 nan 8.230 nan 0.000 0.579 360 H N 0.050 119.008 119.070 -0.187 0.000 2.990 360 H HA 0.180 4.736 4.556 -0.000 0.000 0.383 360 H C -0.388 174.739 175.328 -0.336 0.000 1.439 360 H CA 0.363 56.248 56.048 -0.270 0.000 1.442 360 H CB -0.025 29.566 29.762 -0.285 0.000 1.424 360 H HN 0.229 nan 8.280 nan 0.000 0.597 361 V N 2.365 122.096 119.914 -0.304 0.000 2.432 361 V HA 0.088 4.208 4.120 -0.000 0.000 0.275 361 V C 0.709 176.575 176.094 -0.379 0.000 1.043 361 V CA -0.388 61.704 62.300 -0.347 0.000 0.925 361 V CB 0.586 32.230 31.823 -0.298 0.000 0.985 361 V HN 0.694 nan 8.190 nan 0.000 0.466 362 H N 3.485 122.380 119.070 -0.292 0.000 2.495 362 H HA 0.597 5.153 4.556 -0.000 0.000 0.350 362 H C -0.592 174.554 175.328 -0.304 0.000 1.202 362 H CA -0.267 55.633 56.048 -0.247 0.000 1.322 362 H CB 1.875 31.500 29.762 -0.228 0.000 1.544 362 H HN 0.753 nan 8.280 nan 0.000 0.565 363 D N 0.337 120.686 120.400 -0.085 0.000 2.738 363 D HA -0.016 4.624 4.640 -0.000 0.000 0.229 363 D C 0.197 176.399 176.300 -0.163 0.000 1.200 363 D CA -0.371 53.474 54.000 -0.258 0.000 0.746 363 D CB 1.172 41.709 40.800 -0.438 0.000 1.597 363 D HN 0.579 nan 8.370 nan 0.000 0.471 364 E N 1.097 121.214 120.200 -0.140 0.000 2.153 364 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 364 E C 1.071 177.742 176.600 0.118 0.000 0.988 364 E CA 1.283 57.700 56.400 0.029 0.000 0.811 364 E CB 0.054 29.846 29.700 0.153 0.000 0.746 364 E HN 0.484 nan 8.360 nan 0.000 0.466 365 F N -1.650 118.311 119.950 0.018 0.000 2.781 365 F HA 0.463 4.989 4.527 -0.000 0.000 0.322 365 F C 0.252 176.066 175.800 0.023 0.000 1.108 365 F CA -0.752 57.262 58.000 0.024 0.000 1.179 365 F CB 0.532 39.549 39.000 0.029 0.000 1.072 365 F HN -0.324 nan 8.300 nan 0.000 0.545 366 R N -0.128 120.198 120.500 -0.291 0.000 2.817 366 R HA 0.740 5.080 4.340 -0.000 0.000 0.268 366 R C -1.322 174.884 176.300 -0.158 0.000 1.027 366 R CA -0.867 55.120 56.100 -0.188 0.000 0.928 366 R CB 2.007 32.135 30.300 -0.285 0.000 1.228 366 R HN 0.069 nan 8.270 nan 0.000 0.469 367 T N -0.407 114.088 114.554 -0.097 0.000 3.087 367 T HA 0.473 4.823 4.350 -0.000 0.000 0.351 367 T C -1.430 173.229 174.700 -0.068 0.000 1.520 367 T CA -0.371 61.676 62.100 -0.088 0.000 1.111 367 T CB 1.277 70.124 68.868 -0.033 0.000 1.353 367 T HN 0.740 nan 8.240 nan 0.000 0.481 368 A N 2.382 125.136 122.820 -0.110 0.000 2.520 368 A HA 0.705 5.025 4.320 -0.000 0.000 0.235 368 A C 0.661 178.247 177.584 0.004 0.000 1.065 368 A CA 0.481 52.457 52.037 -0.103 0.000 0.764 368 A CB -0.405 18.390 19.000 -0.340 0.000 1.002 368 A HN 1.746 nan 8.150 nan 0.000 0.502 369 A N 0.851 123.764 122.820 0.155 0.000 2.609 369 A HA 0.661 4.981 4.320 -0.000 0.000 0.291 369 A C -1.234 176.496 177.584 0.243 0.000 1.096 369 A CA -0.401 51.743 52.037 0.178 0.000 0.684 369 A CB 1.311 20.359 19.000 0.080 0.000 1.282 369 A HN 1.467 nan 8.150 nan 0.000 0.412 370 V N 1.449 121.456 119.914 0.154 0.000 2.447 370 V HA 0.513 4.633 4.120 -0.000 0.000 0.292 370 V C -0.541 175.503 176.094 -0.083 0.000 1.021 370 V CA -0.264 62.053 62.300 0.028 0.000 0.850 370 V CB 1.096 32.985 31.823 0.110 0.000 1.005 370 V HN 0.916 nan 8.190 nan 0.000 0.426 371 E N 2.335 122.414 120.200 -0.201 0.000 2.288 371 E HA 0.867 5.217 4.350 -0.000 0.000 0.268 371 E C -0.002 176.333 176.600 -0.442 0.000 0.885 371 E CA -0.637 55.632 56.400 -0.218 0.000 0.767 371 E CB 2.850 32.553 29.700 0.005 0.000 1.220 371 E HN 0.869 nan 8.360 nan 0.000 0.427 372 G N 1.608 110.029 108.800 -0.632 0.000 2.506 372 G HA2 0.461 4.421 3.960 -0.000 0.000 0.292 372 G HA3 0.461 4.421 3.960 -0.000 0.000 0.292 372 G C -2.906 171.804 174.900 -0.316 0.000 1.425 372 G CA -0.789 43.820 45.100 -0.819 0.000 0.788 372 G HN 0.390 nan 8.290 nan 0.000 0.490 373 P HA 0.773 nan 4.420 nan 0.000 0.283 373 P C -1.553 175.581 177.300 -0.276 0.000 1.271 373 P CA -0.535 62.521 63.100 -0.074 0.000 0.841 373 P CB 1.763 33.606 31.700 0.238 0.000 1.122 374 F N -0.839 119.138 119.950 0.045 0.000 2.579 374 F HA 0.408 4.935 4.527 0.000 0.000 0.324 374 F C 0.175 176.017 175.800 0.071 0.000 1.058 374 F CA -1.012 57.029 58.000 0.069 0.000 0.944 374 F CB 2.020 41.098 39.000 0.129 0.000 1.245 374 F HN 0.007 nan 8.300 nan 0.000 0.477 375 V N 1.687 121.738 119.914 0.228 0.000 2.427 375 V HA 0.703 4.823 4.120 -0.000 0.000 0.286 375 V C -0.835 175.329 176.094 0.117 0.000 1.034 375 V CA 0.172 62.557 62.300 0.142 0.000 0.893 375 V CB 1.326 33.203 31.823 0.090 0.000 0.982 375 V HN 0.809 nan 8.190 nan 0.000 0.452 376 T N 8.105 122.711 114.554 0.087 0.000 3.031 376 T HA 0.466 4.816 4.350 -0.000 0.000 0.305 376 T C -0.538 174.185 174.700 0.038 0.000 0.985 376 T CA -0.356 61.769 62.100 0.041 0.000 1.008 376 T CB 1.008 69.889 68.868 0.023 0.000 1.005 376 T HN 0.589 nan 8.240 nan 0.000 0.444 377 L N 2.225 123.461 121.223 0.023 0.000 2.418 377 L HA 0.392 4.731 4.340 -0.000 0.000 0.265 377 L C 0.258 177.138 176.870 0.017 0.000 1.143 377 L CA -0.609 54.245 54.840 0.022 0.000 0.809 377 L CB 0.177 42.245 42.059 0.015 0.000 1.124 377 L HN 0.646 nan 8.230 nan 0.000 0.456 378 D N 1.328 121.740 120.400 0.019 0.000 2.686 378 D HA -0.229 4.411 4.640 -0.000 0.000 0.235 378 D C 1.009 177.322 176.300 0.021 0.000 1.160 378 D CA 0.815 54.826 54.000 0.017 0.000 0.645 378 D CB -0.554 40.251 40.800 0.009 0.000 1.039 378 D HN 0.561 nan 8.370 nan 0.000 0.423 379 M N -0.611 119.007 119.600 0.030 0.000 2.159 379 M HA -0.149 4.330 4.480 -0.000 0.000 0.263 379 M C 2.034 178.358 176.300 0.040 0.000 1.063 379 M CA 1.149 56.470 55.300 0.035 0.000 1.110 379 M CB -0.026 32.601 32.600 0.045 0.000 1.374 379 M HN -0.016 nan 8.290 nan 0.000 0.411 380 E N 0.641 120.864 120.200 0.038 0.000 2.204 380 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 380 E C 1.237 177.858 176.600 0.036 0.000 0.990 380 E CA 1.021 57.444 56.400 0.039 0.000 0.821 380 E CB -0.328 29.391 29.700 0.031 0.000 0.750 380 E HN 0.516 nan 8.360 nan 0.000 0.477 381 D N -0.496 119.921 120.400 0.028 0.000 2.348 381 D HA -0.075 4.565 4.640 -0.000 0.000 0.216 381 D C 1.530 177.852 176.300 0.036 0.000 0.970 381 D CA 0.280 54.294 54.000 0.024 0.000 0.889 381 D CB -0.146 40.661 40.800 0.011 0.000 0.912 381 D HN 0.207 nan 8.370 nan 0.000 0.524 382 c N 0.955 119.582 118.600 0.046 0.000 2.481 382 c HA 0.148 4.718 4.570 -0.000 0.000 0.275 382 c C 1.674 175.824 174.090 0.100 0.000 1.419 382 c CA -0.329 56.036 56.329 0.061 0.000 1.773 382 c CB -1.036 41.516 42.510 0.069 0.000 1.862 382 c HN 0.205 nan 8.230 nan 0.000 0.530 383 G N -0.961 107.899 108.800 0.099 0.000 2.432 383 G HA2 0.376 4.336 3.960 -0.000 0.000 0.257 383 G HA3 0.376 4.336 3.960 -0.000 0.000 0.257 383 G C -0.914 174.092 174.900 0.176 0.000 1.238 383 G CA 0.042 45.223 45.100 0.134 0.000 0.838 383 G HN 0.385 nan 8.290 nan 0.000 0.547 384 Y N 2.169 122.523 120.300 0.090 0.000 2.320 384 Y HA 0.452 5.002 4.550 -0.000 0.000 0.324 384 Y C 0.304 176.253 175.900 0.083 0.000 1.190 384 Y CA -0.816 57.346 58.100 0.104 0.000 1.215 384 Y CB 1.106 39.665 38.460 0.166 0.000 1.221 384 Y HN 0.521 nan 8.280 nan 0.000 0.486 385 N N 0.000 118.221 118.700 -0.798 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 385 N CA 0.000 52.702 53.050 -0.580 0.000 0.885 385 N CB 0.000 38.316 38.487 -0.285 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667