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 3dv5_1_C DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAGFP XXXXXXXASV 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 0.000 176.660 176.600 0.100 0.000 1.382 1 E CA 0.000 56.448 56.400 0.081 0.000 0.976 1 E CB 0.000 29.752 29.700 0.087 0.000 0.812 2 M N 0.661 120.310 119.600 0.082 0.000 2.367 2 M HA 0.194 4.676 4.480 0.002 0.000 0.256 2 M C 0.441 176.772 176.300 0.053 0.000 1.091 2 M CA 0.168 55.521 55.300 0.089 0.000 1.049 2 M CB 1.288 33.947 32.600 0.099 0.000 1.406 2 M HN -0.198 nan 8.290 nan 0.000 0.498 3 V N 2.483 122.416 119.914 0.032 0.000 2.763 3 V HA -0.110 4.011 4.120 0.002 0.000 0.306 3 V C 0.651 176.732 176.094 -0.021 0.000 1.059 3 V CA 0.955 63.258 62.300 0.004 0.000 1.138 3 V CB 0.416 32.234 31.823 -0.009 0.000 0.940 3 V HN 0.594 nan 8.190 nan 0.000 0.489 4 D N 2.760 123.142 120.400 -0.029 0.000 2.945 4 D HA -0.184 4.457 4.640 0.002 0.000 0.225 4 D C 0.890 177.151 176.300 -0.065 0.000 1.158 4 D CA 1.109 55.083 54.000 -0.044 0.000 0.805 4 D CB -0.840 39.931 40.800 -0.050 0.000 1.098 4 D HN 0.884 nan 8.370 nan 0.000 0.426 5 N N -0.017 118.659 118.700 -0.039 0.000 2.383 5 N HA 0.046 4.788 4.740 0.002 0.000 0.192 5 N C 0.299 175.804 175.510 -0.010 0.000 1.141 5 N CA 0.159 53.187 53.050 -0.035 0.000 0.851 5 N CB -0.000 38.518 38.487 0.053 0.000 0.976 5 N HN 0.392 nan 8.380 nan 0.000 0.465 6 L N 0.078 121.285 121.223 -0.027 0.000 2.334 6 L HA 0.600 4.941 4.340 0.002 0.000 0.273 6 L C 0.212 177.018 176.870 -0.108 0.000 1.013 6 L CA -0.896 53.915 54.840 -0.047 0.000 0.816 6 L CB 1.651 43.718 42.059 0.013 0.000 1.278 6 L HN -0.066 nan 8.230 nan 0.000 0.431 7 R N 0.808 121.091 120.500 -0.360 0.000 2.817 7 R HA 0.879 5.220 4.340 0.002 0.000 0.268 7 R C -0.636 175.161 176.300 -0.840 0.000 1.027 7 R CA -0.826 54.992 56.100 -0.471 0.000 0.928 7 R CB 2.180 32.246 30.300 -0.389 0.000 1.228 7 R HN 0.849 nan 8.270 nan 0.000 0.469 8 G N 0.430 108.934 108.800 -0.493 0.000 2.320 8 G HA2 0.292 4.254 3.960 0.002 0.000 0.296 8 G HA3 0.292 4.254 3.960 0.002 0.000 0.296 8 G C -1.744 173.063 174.900 -0.156 0.000 1.306 8 G CA -0.782 44.118 45.100 -0.332 0.000 0.836 8 G HN 0.231 nan 8.290 nan 0.000 0.517 9 K N 0.160 120.514 120.400 -0.077 0.000 2.316 9 K HA 0.640 4.961 4.320 0.002 0.000 0.251 9 K C 0.118 176.663 176.600 -0.091 0.000 0.934 9 K CA -0.627 55.630 56.287 -0.048 0.000 0.802 9 K CB 2.145 34.655 32.500 0.017 0.000 1.171 9 K HN 0.573 nan 8.250 nan 0.000 0.426 10 S N 0.745 116.407 115.700 -0.063 0.000 2.593 10 S HA 0.094 4.566 4.470 0.002 0.000 0.300 10 S C 1.213 175.806 174.600 -0.012 0.000 1.267 10 S CA 1.510 59.688 58.200 -0.037 0.000 1.065 10 S CB -0.381 62.823 63.200 0.006 0.000 0.807 10 S HN 0.874 nan 8.310 nan 0.000 0.499 11 G N 3.956 112.757 108.800 0.002 0.000 2.168 11 G HA2 -0.259 3.702 3.960 0.002 0.000 0.263 11 G HA3 -0.259 3.702 3.960 0.002 0.000 0.263 11 G C 0.334 175.257 174.900 0.038 0.000 0.977 11 G CA 0.773 45.890 45.100 0.028 0.000 0.659 11 G HN 0.780 nan 8.290 nan 0.000 0.533 12 Q N -0.368 119.452 119.800 0.033 0.000 2.135 12 Q HA 0.470 4.811 4.340 0.002 0.000 0.222 12 Q C 1.100 177.203 176.000 0.172 0.000 0.808 12 Q CA 0.085 55.968 55.803 0.134 0.000 1.049 12 Q CB 1.323 30.149 28.738 0.147 0.000 1.168 12 Q HN 1.630 nan 8.270 nan 0.000 0.483 13 G N 0.961 109.762 108.800 0.002 0.000 2.829 13 G HA2 -0.281 3.681 3.960 0.002 0.000 0.628 13 G HA3 -0.281 3.681 3.960 0.002 0.000 0.628 13 G C -1.195 173.591 174.900 -0.190 0.000 1.412 13 G CA -0.819 44.252 45.100 -0.048 0.000 0.864 13 G HN 0.203 nan 8.290 nan 0.000 0.544 14 Y N 0.062 120.294 120.300 -0.113 0.000 2.352 14 Y HA 0.664 5.215 4.550 0.002 0.000 0.339 14 Y C 0.578 176.380 175.900 -0.165 0.000 0.992 14 Y CA -0.443 57.556 58.100 -0.169 0.000 1.100 14 Y CB 1.838 40.212 38.460 -0.143 0.000 1.192 14 Y HN 0.803 nan 8.280 nan 0.000 0.458 15 Y N 0.313 120.638 120.300 0.041 0.000 2.562 15 Y HA 0.852 5.404 4.550 0.003 0.000 0.343 15 Y C -1.483 174.440 175.900 0.038 0.000 1.025 15 Y CA -1.846 56.248 58.100 -0.010 0.000 1.082 15 Y CB 0.959 39.437 38.460 0.030 0.000 1.264 15 Y HN 0.433 nan 8.280 nan 0.000 0.478 16 V N 1.439 121.488 119.914 0.225 0.000 2.864 16 V HA 0.414 4.536 4.120 0.002 0.000 0.314 16 V C -0.776 175.437 176.094 0.198 0.000 1.073 16 V CA -0.889 61.505 62.300 0.155 0.000 0.956 16 V CB 1.816 33.662 31.823 0.038 0.000 1.023 16 V HN 0.998 nan 8.190 nan 0.000 0.435 17 E N 4.999 125.317 120.200 0.197 0.000 2.313 17 E HA 0.515 4.867 4.350 0.002 0.000 0.276 17 E C -0.857 175.783 176.600 0.067 0.000 1.031 17 E CA -0.270 56.224 56.400 0.158 0.000 0.857 17 E CB 0.985 30.801 29.700 0.194 0.000 1.040 17 E HN 0.699 nan 8.360 nan 0.000 0.408 18 M N 1.675 121.299 119.600 0.041 0.000 2.664 18 M HA 0.345 4.826 4.480 0.002 0.000 0.279 18 M C -0.842 175.467 176.300 0.015 0.000 1.275 18 M CA -0.912 54.387 55.300 -0.001 0.000 0.829 18 M CB 2.562 35.138 32.600 -0.040 0.000 1.727 18 M HN 0.594 nan 8.290 nan 0.000 0.459 19 T N -0.452 114.109 114.554 0.012 0.000 2.893 19 T HA 0.823 5.174 4.350 0.002 0.000 0.293 19 T C -0.898 173.819 174.700 0.029 0.000 1.027 19 T CA -0.803 61.309 62.100 0.020 0.000 0.988 19 T CB 1.621 70.500 68.868 0.018 0.000 1.043 19 T HN 0.734 nan 8.240 nan 0.000 0.461 20 V N -1.093 118.828 119.914 0.012 0.000 2.709 20 V HA 0.991 5.112 4.120 0.002 0.000 0.308 20 V C 0.410 176.553 176.094 0.081 0.000 1.062 20 V CA 0.143 62.437 62.300 -0.011 0.000 0.901 20 V CB 0.653 32.313 31.823 -0.272 0.000 1.003 20 V HN 2.118 nan 8.190 nan 0.000 0.425 21 G N 3.153 112.034 108.800 0.134 0.000 2.756 21 G HA2 0.145 4.107 3.960 0.002 0.000 0.678 21 G HA3 0.145 4.107 3.960 0.002 0.000 0.678 21 G C -0.427 174.544 174.900 0.118 0.000 1.349 21 G CA -0.317 44.895 45.100 0.185 0.000 0.847 21 G HN 1.856 nan 8.290 nan 0.000 0.548 22 S N 2.492 118.257 115.700 0.109 0.000 2.756 22 S HA 0.698 5.169 4.470 0.002 0.000 0.303 22 S C -2.081 172.554 174.600 0.058 0.000 1.135 22 S CA -0.611 57.632 58.200 0.072 0.000 1.066 22 S CB 2.655 65.894 63.200 0.066 0.000 1.008 22 S HN 0.821 nan 8.310 nan 0.000 0.482 23 P HA 0.273 nan 4.420 nan 0.000 0.272 23 P C -2.921 174.406 177.300 0.046 0.000 1.240 23 P CA -1.555 61.566 63.100 0.036 0.000 0.791 23 P CB -0.798 30.915 31.700 0.022 0.000 0.978 24 P HA 0.110 nan 4.420 nan 0.000 0.264 24 P C -0.488 176.835 177.300 0.038 0.000 1.193 24 P CA 0.643 63.768 63.100 0.041 0.000 0.763 24 P CB 0.154 31.869 31.700 0.027 0.000 0.810 25 Q N 1.582 121.413 119.800 0.051 0.000 2.348 25 Q HA 0.294 4.636 4.340 0.002 0.000 0.265 25 Q C -0.387 175.632 176.000 0.031 0.000 0.998 25 Q CA -0.443 55.388 55.803 0.046 0.000 0.831 25 Q CB 1.196 29.991 28.738 0.096 0.000 1.251 25 Q HN 0.358 nan 8.270 nan 0.000 0.456 26 T N 3.887 118.454 114.554 0.021 0.000 2.832 26 T HA 0.489 4.840 4.350 0.002 0.000 0.296 26 T C -0.242 174.474 174.700 0.026 0.000 0.968 26 T CA -0.043 62.071 62.100 0.023 0.000 1.107 26 T CB 0.245 69.127 68.868 0.024 0.000 0.916 26 T HN 0.345 nan 8.240 nan 0.000 0.517 27 L N 3.165 124.408 121.223 0.034 0.000 2.466 27 L HA 0.470 4.811 4.340 0.002 0.000 0.258 27 L C -0.536 176.366 176.870 0.053 0.000 0.973 27 L CA -1.249 53.614 54.840 0.038 0.000 0.826 27 L CB 2.148 44.230 42.059 0.037 0.000 1.372 27 L HN 0.431 nan 8.230 nan 0.000 0.409 28 N N 2.760 121.478 118.700 0.031 0.000 2.434 28 N HA 0.491 5.232 4.740 0.002 0.000 0.272 28 N C -1.001 174.570 175.510 0.102 0.000 1.040 28 N CA -0.349 52.717 53.050 0.026 0.000 0.956 28 N CB 1.844 40.153 38.487 -0.296 0.000 1.108 28 N HN 0.310 nan 8.380 nan 0.000 0.481 29 I N 2.640 123.295 120.570 0.142 0.000 2.406 29 I HA 0.279 4.451 4.170 0.002 0.000 0.290 29 I C 0.389 176.527 176.117 0.036 0.000 0.999 29 I CA -0.833 60.532 61.300 0.109 0.000 1.124 29 I CB 1.431 39.479 38.000 0.080 0.000 1.289 29 I HN 0.289 nan 8.210 nan 0.000 0.441 30 L N 6.951 128.077 121.223 -0.162 0.000 2.455 30 L HA 0.176 4.518 4.340 0.002 0.000 0.272 30 L C -0.203 176.539 176.870 -0.213 0.000 1.174 30 L CA 0.074 54.691 54.840 -0.372 0.000 0.869 30 L CB 0.841 42.295 42.059 -1.009 0.000 1.130 30 L HN 0.330 nan 8.230 nan 0.000 0.474 31 V N 4.639 124.459 119.914 -0.158 0.000 2.368 31 V HA 0.212 4.333 4.120 0.002 0.000 0.266 31 V C -0.434 175.574 176.094 -0.143 0.000 1.045 31 V CA -0.254 61.953 62.300 -0.155 0.000 0.899 31 V CB 1.021 32.759 31.823 -0.141 0.000 1.006 31 V HN 0.705 nan 8.190 nan 0.000 0.470 32 D N 3.265 123.589 120.400 -0.128 0.000 2.440 32 D HA 0.233 4.874 4.640 0.002 0.000 0.252 32 D C 1.132 177.412 176.300 -0.034 0.000 1.180 32 D CA -0.214 53.747 54.000 -0.065 0.000 0.894 32 D CB 1.795 42.581 40.800 -0.022 0.000 1.111 32 D HN 0.570 nan 8.370 nan 0.000 0.544 33 T N -0.112 114.418 114.554 -0.041 0.000 3.160 33 T HA 0.120 4.471 4.350 0.002 0.000 0.257 33 T C 1.549 176.381 174.700 0.221 0.000 1.147 33 T CA 0.356 62.475 62.100 0.033 0.000 1.064 33 T CB 0.154 68.907 68.868 -0.191 0.000 0.949 33 T HN 0.301 nan 8.240 nan 0.000 0.526 34 G N 0.843 109.744 108.800 0.169 0.000 3.088 34 G HA2 0.419 4.381 3.960 0.002 0.000 0.217 34 G HA3 0.419 4.381 3.960 0.002 0.000 0.217 34 G C 0.374 175.423 174.900 0.249 0.000 1.159 34 G CA 0.148 45.389 45.100 0.236 0.000 0.760 34 G HN 0.768 nan 8.290 nan 0.000 0.550 35 S N -1.987 113.818 115.700 0.174 0.000 2.705 35 S HA 0.649 5.121 4.470 0.002 0.000 0.280 35 S C -0.047 174.600 174.600 0.078 0.000 1.174 35 S CA -0.252 58.033 58.200 0.143 0.000 0.823 35 S CB 1.804 65.193 63.200 0.315 0.000 1.162 35 S HN -0.061 nan 8.310 nan 0.000 0.487 36 S N 0.022 115.761 115.700 0.065 0.000 2.900 36 S HA 0.374 4.845 4.470 0.002 0.000 0.253 36 S C -0.568 174.113 174.600 0.134 0.000 1.029 36 S CA -0.452 57.788 58.200 0.066 0.000 1.096 36 S CB -0.354 62.853 63.200 0.012 0.000 1.067 36 S HN 0.673 nan 8.310 nan 0.000 0.610 37 N N 1.470 120.288 118.700 0.196 0.000 2.421 37 N HA 0.438 5.179 4.740 0.002 0.000 0.285 37 N C -1.269 174.456 175.510 0.358 0.000 1.027 37 N CA -0.394 52.823 53.050 0.277 0.000 0.918 37 N CB 0.942 39.633 38.487 0.340 0.000 1.152 37 N HN 0.310 nan 8.380 nan 0.000 0.485 38 F N 2.321 122.354 119.950 0.139 0.000 2.391 38 F HA 0.658 5.187 4.527 0.002 0.000 0.359 38 F C -0.399 175.413 175.800 0.021 0.000 1.122 38 F CA -0.683 57.355 58.000 0.063 0.000 1.120 38 F CB 0.348 39.386 39.000 0.063 0.000 1.142 38 F HN 0.444 nan 8.300 nan 0.000 0.483 39 A N 5.778 128.520 122.820 -0.129 0.000 2.475 39 A HA 0.759 5.081 4.320 0.002 0.000 0.301 39 A C -1.465 175.881 177.584 -0.397 0.000 1.059 39 A CA -0.533 51.230 52.037 -0.457 0.000 0.710 39 A CB 1.818 20.336 19.000 -0.803 0.000 1.288 39 A HN 0.988 nan 8.150 nan 0.000 0.408 40 V N -0.683 119.000 119.914 -0.385 0.000 2.888 40 V HA 0.899 5.020 4.120 0.002 0.000 0.309 40 V C 0.326 176.418 176.094 -0.003 0.000 1.114 40 V CA -0.222 61.994 62.300 -0.139 0.000 0.940 40 V CB 1.230 32.916 31.823 -0.229 0.000 1.021 40 V HN 1.802 nan 8.190 nan 0.000 0.426 41 G N 1.984 110.883 108.800 0.164 0.000 2.305 41 G HA2 0.508 4.469 3.960 0.002 0.000 0.243 41 G HA3 0.508 4.469 3.960 0.002 0.000 0.243 41 G C 0.542 175.507 174.900 0.109 0.000 1.288 41 G CA 0.199 45.370 45.100 0.118 0.000 0.901 41 G HN 2.006 nan 8.290 nan 0.000 0.516 42 A N 1.516 124.359 122.820 0.038 0.000 2.610 42 A HA 0.787 5.109 4.320 0.002 0.000 0.291 42 A C 0.659 178.141 177.584 -0.171 0.000 1.116 42 A CA 0.674 52.760 52.037 0.081 0.000 0.963 42 A CB 0.099 19.138 19.000 0.065 0.000 1.220 42 A HN 1.911 nan 8.150 nan 0.000 0.530 43 A N -0.137 122.364 122.820 -0.531 0.000 2.604 43 A HA 0.738 5.059 4.320 0.002 0.000 0.295 43 A C -3.310 173.698 177.584 -0.961 0.000 1.067 43 A CA -1.323 50.245 52.037 -0.782 0.000 0.683 43 A CB 0.460 19.276 19.000 -0.307 0.000 1.281 43 A HN 0.025 nan 8.150 nan 0.000 0.407 44 P HA 0.234 nan 4.420 nan 0.000 0.266 44 P C -0.777 176.401 177.300 -0.202 0.000 1.193 44 P CA 0.757 63.604 63.100 -0.422 0.000 0.770 44 P CB 0.163 31.742 31.700 -0.202 0.000 0.836 45 H N 2.554 121.479 119.070 -0.242 0.000 3.123 45 H HA 0.156 4.713 4.556 0.002 0.000 0.346 45 H C -2.246 172.963 175.328 -0.197 0.000 1.138 45 H CA -1.545 54.361 56.048 -0.236 0.000 1.273 45 H CB 1.742 31.318 29.762 -0.310 0.000 1.926 45 H HN 0.153 nan 8.280 nan 0.000 0.524 46 P HA -0.118 nan 4.420 nan 0.000 0.218 46 P C 0.986 178.393 177.300 0.179 0.000 1.152 46 P CA 1.597 64.554 63.100 -0.239 0.000 0.857 46 P CB -0.025 31.346 31.700 -0.549 0.000 0.787 47 F N -2.460 117.614 119.950 0.205 0.000 2.727 47 F HA 0.163 4.692 4.527 0.003 0.000 0.302 47 F C 0.952 176.641 175.800 -0.186 0.000 1.097 47 F CA -0.687 57.332 58.000 0.032 0.000 1.330 47 F CB 0.168 39.195 39.000 0.044 0.000 1.084 47 F HN -0.217 nan 8.300 nan 0.000 0.578 48 L N 0.531 121.747 121.223 -0.011 0.000 2.281 48 L HA 0.182 4.524 4.340 0.002 0.000 0.285 48 L C 1.069 177.943 176.870 0.006 0.000 1.074 48 L CA -0.188 54.532 54.840 -0.200 0.000 0.817 48 L CB 0.948 42.830 42.059 -0.294 0.000 1.168 48 L HN 0.204 nan 8.230 nan 0.000 0.434 49 H N 3.198 122.229 119.070 -0.066 0.000 2.363 49 H HA 0.002 4.559 4.556 0.002 0.000 0.301 49 H C 0.350 175.667 175.328 -0.018 0.000 1.074 49 H CA 0.629 56.654 56.048 -0.039 0.000 1.354 49 H CB 0.328 30.053 29.762 -0.062 0.000 1.397 49 H HN 0.545 nan 8.280 nan 0.000 0.516 50 R N -0.584 119.981 120.500 0.110 0.000 2.795 50 R HA 0.414 4.756 4.340 0.002 0.000 0.268 50 R C -1.835 174.526 176.300 0.101 0.000 1.041 50 R CA -1.054 55.071 56.100 0.041 0.000 0.927 50 R CB 1.587 31.883 30.300 -0.006 0.000 1.235 50 R HN 0.107 nan 8.270 nan 0.000 0.463 51 Y N -2.489 117.797 120.300 -0.023 0.000 2.656 51 Y HA 0.450 5.001 4.550 0.002 0.000 0.334 51 Y C -1.661 174.273 175.900 0.056 0.000 1.179 51 Y CA -1.756 56.336 58.100 -0.013 0.000 1.050 51 Y CB 0.659 39.085 38.460 -0.057 0.000 1.308 51 Y HN 0.612 nan 8.280 nan 0.000 0.456 52 Y N 2.936 123.311 120.300 0.125 0.000 2.569 52 Y HA 0.299 4.851 4.550 0.002 0.000 0.332 52 Y C -0.467 175.456 175.900 0.038 0.000 1.120 52 Y CA -0.427 57.683 58.100 0.018 0.000 1.416 52 Y CB 0.769 39.220 38.460 -0.015 0.000 1.210 52 Y HN 0.703 nan 8.280 nan 0.000 0.528 53 Q N 7.212 126.886 119.800 -0.210 0.000 2.506 53 Q HA 0.270 4.612 4.340 0.002 0.000 0.242 53 Q C 0.890 176.551 176.000 -0.565 0.000 1.060 53 Q CA -0.438 55.170 55.803 -0.324 0.000 0.826 53 Q CB 0.965 29.563 28.738 -0.233 0.000 1.169 53 Q HN 0.802 nan 8.270 nan 0.000 0.521 54 R N 1.020 120.993 120.500 -0.878 0.000 2.159 54 R HA -0.209 4.132 4.340 0.002 0.000 0.237 54 R C 2.150 178.111 176.300 -0.565 0.000 1.131 54 R CA 1.479 56.946 56.100 -1.055 0.000 0.982 54 R CB 0.116 29.546 30.300 -1.449 0.000 0.868 54 R HN 0.616 nan 8.270 nan 0.000 0.453 55 Q N 0.925 120.517 119.800 -0.346 0.000 2.167 55 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 55 Q C 1.693 177.630 176.000 -0.105 0.000 0.970 55 Q CA 1.380 57.083 55.803 -0.167 0.000 0.855 55 Q CB -0.245 28.424 28.738 -0.115 0.000 0.911 55 Q HN 0.421 nan 8.270 nan 0.000 0.438 56 L N 1.349 122.498 121.223 -0.124 0.000 2.599 56 L HA 0.170 4.512 4.340 0.002 0.000 0.230 56 L C 1.003 177.860 176.870 -0.022 0.000 1.141 56 L CA -0.047 54.754 54.840 -0.065 0.000 0.877 56 L CB 0.067 42.084 42.059 -0.070 0.000 1.009 56 L HN 0.023 nan 8.230 nan 0.000 0.447 57 S N -0.516 115.175 115.700 -0.015 0.000 2.433 57 S HA 0.212 4.683 4.470 0.002 0.000 0.310 57 S C 1.130 175.793 174.600 0.105 0.000 1.097 57 S CA -0.505 57.738 58.200 0.071 0.000 1.103 57 S CB 1.412 64.701 63.200 0.148 0.000 0.992 57 S HN 0.295 nan 8.310 nan 0.000 0.469 58 S N 2.824 118.577 115.700 0.088 0.000 2.522 58 S HA -0.052 4.419 4.470 0.002 0.000 0.227 58 S C 1.316 175.973 174.600 0.095 0.000 0.986 58 S CA 0.875 59.123 58.200 0.081 0.000 0.929 58 S CB -0.559 62.673 63.200 0.053 0.000 0.769 58 S HN 0.824 nan 8.310 nan 0.000 0.529 59 T N -2.117 112.509 114.554 0.121 0.000 3.069 59 T HA 0.223 4.575 4.350 0.002 0.000 0.252 59 T C 0.248 175.033 174.700 0.143 0.000 1.053 59 T CA -0.562 61.603 62.100 0.109 0.000 0.964 59 T CB -0.685 68.242 68.868 0.098 0.000 1.005 59 T HN 0.434 nan 8.240 nan 0.000 0.532 60 Y N 3.354 123.697 120.300 0.071 0.000 2.610 60 Y HA 0.364 4.916 4.550 0.002 0.000 0.332 60 Y C 0.074 176.007 175.900 0.056 0.000 1.201 60 Y CA -0.956 57.194 58.100 0.083 0.000 1.465 60 Y CB 0.369 38.862 38.460 0.055 0.000 1.283 60 Y HN 0.043 nan 8.280 nan 0.000 0.563 61 R N 4.957 125.038 120.500 -0.698 0.000 2.502 61 R HA 0.174 4.515 4.340 0.002 0.000 0.300 61 R C -1.562 174.251 176.300 -0.812 0.000 0.984 61 R CA -1.030 54.705 56.100 -0.609 0.000 0.882 61 R CB 1.207 31.364 30.300 -0.238 0.000 1.180 61 R HN 0.656 nan 8.270 nan 0.000 0.444 62 D N 3.097 123.067 120.400 -0.716 0.000 2.308 62 D HA 0.088 4.730 4.640 0.002 0.000 0.251 62 D C 0.612 176.834 176.300 -0.130 0.000 1.127 62 D CA -0.201 53.596 54.000 -0.337 0.000 0.876 62 D CB 1.214 41.961 40.800 -0.089 0.000 1.176 62 D HN 0.479 nan 8.370 nan 0.000 0.446 63 L N 3.439 124.637 121.223 -0.043 0.000 2.567 63 L HA 0.209 4.551 4.340 0.002 0.000 0.225 63 L C 0.892 177.771 176.870 0.015 0.000 1.119 63 L CA -0.169 54.666 54.840 -0.009 0.000 0.871 63 L CB -0.146 41.923 42.059 0.018 0.000 1.036 63 L HN 0.473 nan 8.230 nan 0.000 0.459 64 R N 0.998 121.516 120.500 0.030 0.000 3.333 64 R HA -0.184 4.157 4.340 0.002 0.000 0.256 64 R C -0.594 175.732 176.300 0.043 0.000 1.010 64 R CA 0.693 56.817 56.100 0.039 0.000 0.680 64 R CB -1.858 28.457 30.300 0.025 0.000 1.102 64 R HN 0.360 nan 8.270 nan 0.000 0.440 65 K N -0.641 119.793 120.400 0.056 0.000 2.498 65 K HA 0.462 4.783 4.320 0.002 0.000 0.254 65 K C 0.267 176.914 176.600 0.079 0.000 0.933 65 K CA -0.255 56.067 56.287 0.059 0.000 0.806 65 K CB 2.289 34.819 32.500 0.052 0.000 1.301 65 K HN 0.179 nan 8.250 nan 0.000 0.432 66 G N 0.477 109.326 108.800 0.082 0.000 2.547 66 G HA2 0.629 4.591 3.960 0.002 0.000 0.291 66 G HA3 0.629 4.591 3.960 0.002 0.000 0.291 66 G C -1.144 173.830 174.900 0.123 0.000 1.211 66 G CA -0.436 44.729 45.100 0.108 0.000 0.950 66 G HN 0.361 nan 8.290 nan 0.000 0.504 67 V N 0.041 120.056 119.914 0.168 0.000 3.108 67 V HA 0.651 4.772 4.120 0.002 0.000 0.287 67 V C -2.026 174.179 176.094 0.184 0.000 1.436 67 V CA -0.900 61.485 62.300 0.141 0.000 1.001 67 V CB 1.698 33.611 31.823 0.149 0.000 1.141 67 V HN 1.285 nan 8.190 nan 0.000 0.443 68 Y N 3.788 123.995 120.300 -0.156 0.000 2.534 68 Y HA 0.909 5.461 4.550 0.002 0.000 0.345 68 Y C -1.698 173.817 175.900 -0.642 0.000 1.031 68 Y CA -1.220 56.666 58.100 -0.355 0.000 1.022 68 Y CB 2.189 40.525 38.460 -0.206 0.000 1.292 68 Y HN 0.399 nan 8.280 nan 0.000 0.459 69 V N 4.499 123.761 119.914 -1.087 0.000 2.482 69 V HA 0.520 4.642 4.120 0.002 0.000 0.295 69 V C -2.679 172.828 176.094 -0.980 0.000 1.026 69 V CA -1.573 60.001 62.300 -1.211 0.000 0.856 69 V CB 2.125 32.985 31.823 -1.604 0.000 1.001 69 V HN 0.711 nan 8.190 nan 0.000 0.424 70 P HA 0.478 nan 4.420 nan 0.000 0.303 70 P C -1.326 175.752 177.300 -0.369 0.000 1.370 70 P CA -0.407 62.495 63.100 -0.330 0.000 0.854 70 P CB 1.140 32.783 31.700 -0.094 0.000 0.946 71 Y N 0.541 120.798 120.300 -0.073 0.000 2.453 71 Y HA 0.215 4.766 4.550 0.002 0.000 0.344 71 Y C 2.526 178.436 175.900 0.017 0.000 1.323 71 Y CA -0.120 57.978 58.100 -0.004 0.000 1.526 71 Y CB -0.381 38.118 38.460 0.066 0.000 1.603 71 Y HN 0.196 nan 8.280 nan 0.000 0.563 72 T N -0.307 114.380 114.554 0.222 0.000 2.788 72 T HA -0.133 4.219 4.350 0.002 0.000 0.268 72 T C 0.030 174.798 174.700 0.113 0.000 1.044 72 T CA 1.420 63.588 62.100 0.113 0.000 1.139 72 T CB -0.229 68.682 68.868 0.073 0.000 0.867 72 T HN 0.401 nan 8.240 nan 0.000 0.454 73 Q N -0.777 119.118 119.800 0.159 0.000 2.263 73 Q HA 0.518 4.859 4.340 0.002 0.000 0.266 73 Q C -0.395 175.734 176.000 0.215 0.000 1.002 73 Q CA -0.481 55.408 55.803 0.144 0.000 0.790 73 Q CB 2.473 31.272 28.738 0.101 0.000 1.272 73 Q HN 0.429 nan 8.270 nan 0.000 0.435 74 G N 2.240 111.173 108.800 0.222 0.000 2.663 74 G HA2 -0.060 3.902 3.960 0.002 0.000 0.686 74 G HA3 -0.060 3.902 3.960 0.002 0.000 0.686 74 G C -1.283 173.819 174.900 0.336 0.000 1.246 74 G CA -0.384 44.900 45.100 0.306 0.000 0.795 74 G HN 0.690 nan 8.290 nan 0.000 0.627 75 K N -0.657 119.901 120.400 0.264 0.000 2.642 75 K HA 0.766 5.087 4.320 0.002 0.000 0.290 75 K C -0.686 175.925 176.600 0.018 0.000 1.006 75 K CA -0.983 55.324 56.287 0.034 0.000 0.869 75 K CB 1.471 33.961 32.500 -0.016 0.000 1.499 75 K HN 1.729 nan 8.250 nan 0.000 0.403 76 W N 0.486 121.719 121.300 -0.113 0.000 3.074 76 W HA 0.569 5.231 4.660 0.002 0.000 0.332 76 W C -1.658 174.845 176.519 -0.028 0.000 1.253 76 W CA -0.745 56.525 57.345 -0.126 0.000 1.180 76 W CB 1.110 30.361 29.460 -0.348 0.000 1.445 76 W HN 0.910 nan 8.180 nan 0.000 0.573 77 E N 1.081 121.588 120.200 0.513 0.000 2.383 77 E HA 0.835 5.186 4.350 0.002 0.000 0.275 77 E C -0.599 176.267 176.600 0.442 0.000 0.918 77 E CA -0.883 55.779 56.400 0.437 0.000 0.764 77 E CB 2.640 32.462 29.700 0.202 0.000 1.252 77 E HN 0.807 nan 8.360 nan 0.000 0.449 78 G N 0.652 109.681 108.800 0.381 0.000 2.570 78 G HA2 0.304 4.265 3.960 0.002 0.000 0.310 78 G HA3 0.304 4.265 3.960 0.002 0.000 0.310 78 G C -1.431 173.580 174.900 0.186 0.000 1.266 78 G CA -0.636 44.600 45.100 0.227 0.000 0.825 78 G HN 0.372 nan 8.290 nan 0.000 0.483 79 E N 0.197 120.479 120.200 0.138 0.000 2.187 79 E HA 0.495 4.847 4.350 0.002 0.000 0.268 79 E C -0.381 176.305 176.600 0.143 0.000 0.896 79 E CA -0.447 56.032 56.400 0.133 0.000 0.766 79 E CB 1.998 31.768 29.700 0.117 0.000 1.142 79 E HN 0.357 nan 8.360 nan 0.000 0.408 80 L N 1.522 122.826 121.223 0.135 0.000 2.436 80 L HA 0.593 4.934 4.340 0.002 0.000 0.265 80 L C 0.906 177.855 176.870 0.133 0.000 1.168 80 L CA 0.032 54.948 54.840 0.127 0.000 0.815 80 L CB 0.920 43.040 42.059 0.103 0.000 1.109 80 L HN 0.619 nan 8.230 nan 0.000 0.462 81 G N 0.049 108.929 108.800 0.133 0.000 2.441 81 G HA2 0.524 4.486 3.960 0.002 0.000 0.294 81 G HA3 0.524 4.486 3.960 0.002 0.000 0.294 81 G C -1.292 173.668 174.900 0.101 0.000 1.393 81 G CA -0.134 45.025 45.100 0.099 0.000 0.796 81 G HN 0.608 nan 8.290 nan 0.000 0.494 82 T N -1.841 112.737 114.554 0.040 0.000 2.916 82 T HA 0.806 5.157 4.350 0.002 0.000 0.292 82 T C -1.396 173.382 174.700 0.130 0.000 1.055 82 T CA -0.627 61.523 62.100 0.085 0.000 1.009 82 T CB 2.960 71.852 68.868 0.039 0.000 1.118 82 T HN 0.688 nan 8.240 nan 0.000 0.497 83 D N -0.073 120.424 120.400 0.162 0.000 2.692 83 D HA 0.316 4.957 4.640 0.002 0.000 0.290 83 D C -1.003 175.388 176.300 0.152 0.000 1.281 83 D CA -0.630 53.483 54.000 0.187 0.000 0.804 83 D CB 1.794 42.768 40.800 0.291 0.000 1.331 83 D HN 0.673 nan 8.370 nan 0.000 0.432 84 L N 1.014 122.318 121.223 0.135 0.000 2.349 84 L HA 0.517 4.858 4.340 0.002 0.000 0.275 84 L C -0.132 176.815 176.870 0.128 0.000 1.115 84 L CA -0.588 54.319 54.840 0.112 0.000 0.820 84 L CB 1.173 43.282 42.059 0.084 0.000 1.135 84 L HN 0.086 nan 8.230 nan 0.000 0.445 85 V N 2.000 122.002 119.914 0.147 0.000 2.789 85 V HA 0.572 4.693 4.120 0.002 0.000 0.311 85 V C -0.303 175.869 176.094 0.130 0.000 1.073 85 V CA -0.429 61.971 62.300 0.167 0.000 0.921 85 V CB 2.173 34.176 31.823 0.300 0.000 1.009 85 V HN 0.861 nan 8.190 nan 0.000 0.426 86 S N 3.508 119.254 115.700 0.076 0.000 2.627 86 S HA 0.745 5.216 4.470 0.002 0.000 0.283 86 S C -0.899 173.707 174.600 0.011 0.000 1.127 86 S CA -0.584 57.646 58.200 0.049 0.000 0.863 86 S CB 2.026 65.242 63.200 0.027 0.000 1.121 86 S HN 0.558 nan 8.310 nan 0.000 0.479 87 I N 2.465 123.038 120.570 0.006 0.000 2.495 87 I HA 0.271 4.443 4.170 0.002 0.000 0.277 87 I C -2.114 173.979 176.117 -0.040 0.000 1.045 87 I CA -2.162 59.129 61.300 -0.015 0.000 1.135 87 I CB 1.832 39.834 38.000 0.003 0.000 1.241 87 I HN 0.373 nan 8.210 nan 0.000 0.469 88 P HA -0.206 nan 4.420 nan 0.000 0.217 88 P C 0.536 177.629 177.300 -0.345 0.000 1.162 88 P CA 1.647 64.591 63.100 -0.261 0.000 0.901 88 P CB 0.045 31.522 31.700 -0.371 0.000 0.793 89 H N -1.152 117.939 119.070 0.034 0.000 2.540 89 H HA 0.544 5.102 4.556 0.003 0.000 0.264 89 H C 0.954 176.303 175.328 0.037 0.000 1.427 89 H CA 0.085 56.154 56.048 0.035 0.000 1.103 89 H CB -0.257 29.527 29.762 0.037 0.000 1.572 89 H HN 0.129 nan 8.280 nan 0.000 0.511 90 G N 0.863 109.714 108.800 0.084 0.000 2.911 90 G HA2 0.307 4.268 3.960 0.002 0.000 0.299 90 G HA3 0.307 4.268 3.960 0.002 0.000 0.299 90 G C -2.707 172.230 174.900 0.062 0.000 1.283 90 G CA -1.304 43.843 45.100 0.080 0.000 0.805 90 G HN -0.060 nan 8.290 nan 0.000 0.548 91 P HA 0.044 nan 4.420 nan 0.000 0.267 91 P C -0.627 176.691 177.300 0.031 0.000 1.200 91 P CA -0.242 62.886 63.100 0.047 0.000 0.772 91 P CB 0.747 32.471 31.700 0.040 0.000 0.855 92 N N 2.167 120.884 118.700 0.028 0.000 3.050 92 N HA 0.173 4.914 4.740 0.002 0.000 0.289 92 N C -0.348 175.171 175.510 0.014 0.000 1.209 92 N CA 0.015 53.076 53.050 0.018 0.000 1.154 92 N CB -0.589 37.910 38.487 0.020 0.000 1.444 92 N HN 0.233 nan 8.380 nan 0.000 0.529 93 V N -1.181 118.739 119.914 0.009 0.000 3.182 93 V HA 0.706 4.828 4.120 0.002 0.000 0.308 93 V C -0.190 175.907 176.094 0.004 0.000 1.240 93 V CA -0.755 61.544 62.300 -0.001 0.000 1.063 93 V CB 1.914 33.723 31.823 -0.024 0.000 1.076 93 V HN 0.106 nan 8.190 nan 0.000 0.446 94 T N 1.481 116.033 114.554 -0.004 0.000 2.921 94 T HA 0.768 5.119 4.350 0.002 0.000 0.297 94 T C -0.700 173.995 174.700 -0.008 0.000 1.013 94 T CA -0.277 61.831 62.100 0.012 0.000 0.990 94 T CB 1.440 70.319 68.868 0.018 0.000 1.023 94 T HN 1.672 nan 8.240 nan 0.000 0.447 95 V N 1.118 121.038 119.914 0.009 0.000 3.007 95 V HA 0.752 4.873 4.120 0.002 0.000 0.311 95 V C -0.530 175.580 176.094 0.026 0.000 1.120 95 V CA -1.521 60.762 62.300 -0.029 0.000 0.980 95 V CB 2.049 33.788 31.823 -0.140 0.000 1.033 95 V HN 0.850 nan 8.190 nan 0.000 0.429 96 R N 2.138 122.643 120.500 0.008 0.000 2.234 96 R HA 0.804 5.145 4.340 0.002 0.000 0.324 96 R C -0.250 176.082 176.300 0.054 0.000 1.054 96 R CA 0.452 56.580 56.100 0.048 0.000 0.912 96 R CB 0.952 31.268 30.300 0.027 0.000 1.030 96 R HN 1.307 nan 8.270 nan 0.000 0.455 97 A N 3.965 126.869 122.820 0.140 0.000 2.479 97 A HA 0.445 4.767 4.320 0.002 0.000 0.296 97 A C -1.120 176.599 177.584 0.225 0.000 1.121 97 A CA -1.080 51.070 52.037 0.189 0.000 0.743 97 A CB 1.349 20.564 19.000 0.357 0.000 1.323 97 A HN 0.773 nan 8.150 nan 0.000 0.415 98 N N 0.201 119.035 118.700 0.223 0.000 2.518 98 N HA 0.452 5.194 4.740 0.002 0.000 0.266 98 N C -0.933 174.713 175.510 0.227 0.000 1.196 98 N CA 0.581 53.744 53.050 0.189 0.000 0.947 98 N CB 0.685 39.269 38.487 0.160 0.000 1.098 98 N HN 0.513 nan 8.380 nan 0.000 0.450 99 I N 0.736 121.368 120.570 0.104 0.000 2.571 99 I HA 0.292 4.463 4.170 0.002 0.000 0.289 99 I C -0.531 175.568 176.117 -0.030 0.000 1.115 99 I CA -0.948 60.298 61.300 -0.089 0.000 1.045 99 I CB 1.971 39.861 38.000 -0.184 0.000 1.238 99 I HN 0.371 nan 8.210 nan 0.000 0.424 100 A N 4.950 127.706 122.820 -0.107 0.000 2.252 100 A HA 0.788 5.109 4.320 0.002 0.000 0.309 100 A C 0.186 177.679 177.584 -0.152 0.000 1.285 100 A CA -0.420 51.590 52.037 -0.046 0.000 0.900 100 A CB 0.627 19.636 19.000 0.015 0.000 1.157 100 A HN 0.797 nan 8.150 nan 0.000 0.536 101 A N 3.920 126.738 122.820 -0.003 0.000 2.310 101 A HA 0.545 4.866 4.320 0.002 0.000 0.300 101 A C 0.064 177.625 177.584 -0.038 0.000 1.269 101 A CA -0.318 51.734 52.037 0.026 0.000 0.909 101 A CB -0.402 18.658 19.000 0.100 0.000 1.144 101 A HN 0.768 nan 8.150 nan 0.000 0.540 102 I N 3.463 123.958 120.570 -0.125 0.000 2.452 102 I HA 0.072 4.243 4.170 0.002 0.000 0.287 102 I C 1.554 177.687 176.117 0.027 0.000 1.079 102 I CA 0.269 61.516 61.300 -0.090 0.000 1.387 102 I CB 1.095 38.986 38.000 -0.183 0.000 1.404 102 I HN 0.852 nan 8.210 nan 0.000 0.522 103 T N 1.130 115.727 114.554 0.071 0.000 2.990 103 T HA 0.282 4.633 4.350 0.002 0.000 0.249 103 T C 0.547 175.295 174.700 0.080 0.000 1.039 103 T CA -0.030 62.096 62.100 0.044 0.000 1.036 103 T CB 0.324 69.215 68.868 0.037 0.000 0.994 103 T HN 0.544 nan 8.240 nan 0.000 0.489 104 E N 0.878 121.166 120.200 0.147 0.000 2.356 104 E HA 0.584 4.936 4.350 0.002 0.000 0.275 104 E C -1.424 175.324 176.600 0.247 0.000 0.904 104 E CA -0.757 55.745 56.400 0.170 0.000 0.757 104 E CB 2.505 32.274 29.700 0.114 0.000 1.232 104 E HN 0.405 nan 8.360 nan 0.000 0.442 105 S N 1.242 117.107 115.700 0.275 0.000 2.570 105 S HA 0.590 5.062 4.470 0.002 0.000 0.270 105 S C -1.587 173.171 174.600 0.263 0.000 1.149 105 S CA -0.972 57.404 58.200 0.293 0.000 0.837 105 S CB 2.305 65.703 63.200 0.330 0.000 1.124 105 S HN 0.417 nan 8.310 nan 0.000 0.465 106 D N 0.517 121.061 120.400 0.241 0.000 2.575 106 D HA 0.354 4.995 4.640 0.002 0.000 0.250 106 D C -0.850 175.590 176.300 0.233 0.000 1.279 106 D CA -0.341 53.781 54.000 0.205 0.000 0.925 106 D CB 0.867 41.749 40.800 0.137 0.000 1.261 106 D HN 0.739 nan 8.370 nan 0.000 0.567 107 K N 2.184 122.726 120.400 0.237 0.000 3.035 107 K HA -0.250 4.071 4.320 0.002 0.000 0.262 107 K C 0.133 176.889 176.600 0.261 0.000 1.024 107 K CA 0.516 56.940 56.287 0.228 0.000 0.748 107 K CB -1.231 31.376 32.500 0.178 0.000 1.247 107 K HN 0.412 nan 8.250 nan 0.000 0.482 108 F N -0.009 119.987 119.950 0.077 0.000 2.479 108 F HA 0.284 4.813 4.527 0.003 0.000 0.280 108 F C 0.591 176.347 175.800 -0.074 0.000 0.982 108 F CA -0.090 57.898 58.000 -0.020 0.000 1.276 108 F CB 0.364 39.294 39.000 -0.118 0.000 1.137 108 F HN -0.054 nan 8.300 nan 0.000 0.660 109 F N 2.104 122.019 119.950 -0.058 0.000 2.459 109 F HA 0.307 4.835 4.527 0.002 0.000 0.346 109 F C 0.137 175.841 175.800 -0.160 0.000 1.128 109 F CA -0.148 57.628 58.000 -0.373 0.000 1.268 109 F CB 0.357 39.112 39.000 -0.409 0.000 1.161 109 F HN -0.265 nan 8.300 nan 0.000 0.583 110 I N 2.303 122.711 120.570 -0.271 0.000 2.441 110 I HA 0.156 4.327 4.170 0.002 0.000 0.295 110 I C -0.093 175.731 176.117 -0.489 0.000 0.994 110 I CA -1.054 60.087 61.300 -0.265 0.000 1.144 110 I CB 1.356 39.187 38.000 -0.282 0.000 1.314 110 I HN 0.489 nan 8.210 nan 0.000 0.445 111 N N 4.261 122.425 118.700 -0.893 0.000 2.414 111 N HA 0.026 4.768 4.740 0.002 0.000 0.268 111 N C 0.907 176.102 175.510 -0.525 0.000 1.286 111 N CA 1.347 53.699 53.050 -1.162 0.000 0.896 111 N CB 0.570 38.293 38.487 -1.273 0.000 1.093 111 N HN 0.894 nan 8.380 nan 0.000 0.480 112 G N 2.315 110.886 108.800 -0.382 0.000 2.179 112 G HA2 -0.329 3.632 3.960 0.002 0.000 0.257 112 G HA3 -0.329 3.632 3.960 0.002 0.000 0.257 112 G C 1.035 175.801 174.900 -0.224 0.000 1.010 112 G CA 0.977 45.951 45.100 -0.210 0.000 0.736 112 G HN 0.819 nan 8.290 nan 0.000 0.513 113 S N -0.742 114.726 115.700 -0.387 0.000 2.428 113 S HA -0.020 4.452 4.470 0.002 0.000 0.230 113 S C 1.386 175.844 174.600 -0.238 0.000 1.014 113 S CA 1.430 59.428 58.200 -0.337 0.000 0.957 113 S CB -0.268 62.510 63.200 -0.702 0.000 0.784 113 S HN 1.486 nan 8.310 nan 0.000 0.499 114 N N 0.027 118.480 118.700 -0.411 0.000 2.979 114 N HA -0.115 4.626 4.740 0.002 0.000 0.234 114 N C -0.601 174.605 175.510 -0.507 0.000 0.938 114 N CA 0.856 53.706 53.050 -0.333 0.000 0.961 114 N CB -1.329 37.108 38.487 -0.083 0.000 1.089 114 N HN 0.852 nan 8.380 nan 0.000 0.576 115 W N 0.127 121.149 121.300 -0.464 0.000 2.761 115 W HA 0.642 5.303 4.660 0.002 0.000 0.340 115 W C -0.200 176.219 176.519 -0.167 0.000 1.072 115 W CA -0.557 56.550 57.345 -0.396 0.000 1.215 115 W CB 0.594 29.893 29.460 -0.269 0.000 1.420 115 W HN -0.108 nan 8.180 nan 0.000 0.519 116 E N 1.455 121.816 120.200 0.270 0.000 2.601 116 E HA 0.347 4.698 4.350 0.002 0.000 0.219 116 E C 0.557 177.439 176.600 0.470 0.000 0.964 116 E CA 0.012 56.546 56.400 0.223 0.000 1.050 116 E CB 1.476 31.195 29.700 0.031 0.000 1.068 116 E HN 0.644 nan 8.360 nan 0.000 0.496 117 G N 0.054 109.172 108.800 0.530 0.000 2.663 117 G HA2 0.659 4.620 3.960 0.002 0.000 0.299 117 G HA3 0.659 4.620 3.960 0.002 0.000 0.299 117 G C -1.731 173.320 174.900 0.251 0.000 1.372 117 G CA -0.688 44.634 45.100 0.370 0.000 0.781 117 G HN 0.065 nan 8.290 nan 0.000 0.491 118 I N -0.523 120.167 120.570 0.199 0.000 2.686 118 I HA 0.663 4.834 4.170 0.002 0.000 0.295 118 I C -1.742 174.513 176.117 0.229 0.000 1.114 118 I CA -1.201 60.180 61.300 0.135 0.000 1.038 118 I CB 2.216 40.365 38.000 0.248 0.000 1.238 118 I HN 0.469 nan 8.210 nan 0.000 0.420 119 L N 7.681 128.951 121.223 0.078 0.000 2.324 119 L HA 0.652 4.994 4.340 0.002 0.000 0.274 119 L C -0.077 176.786 176.870 -0.013 0.000 1.012 119 L CA -0.058 54.776 54.840 -0.010 0.000 0.859 119 L CB 1.007 42.892 42.059 -0.289 0.000 1.224 119 L HN 0.631 nan 8.230 nan 0.000 0.429 120 G N 5.020 113.880 108.800 0.101 0.000 2.360 120 G HA2 0.368 4.329 3.960 0.002 0.000 0.279 120 G HA3 0.368 4.329 3.960 0.002 0.000 0.279 120 G C 0.454 175.371 174.900 0.028 0.000 1.189 120 G CA -0.374 44.780 45.100 0.090 0.000 0.941 120 G HN 0.738 nan 8.290 nan 0.000 0.445 121 L N 2.005 123.204 121.223 -0.040 0.000 2.607 121 L HA 0.246 4.587 4.340 0.002 0.000 0.228 121 L C 1.950 178.825 176.870 0.008 0.000 1.123 121 L CA -0.103 54.676 54.840 -0.101 0.000 0.890 121 L CB -0.086 41.731 42.059 -0.404 0.000 1.103 121 L HN 0.587 nan 8.230 nan 0.000 0.468 122 A N -0.787 122.027 122.820 -0.011 0.000 2.296 122 A HA 0.369 4.691 4.320 0.002 0.000 0.276 122 A C -0.556 176.825 177.584 -0.338 0.000 1.356 122 A CA -0.104 51.766 52.037 -0.279 0.000 0.825 122 A CB -0.007 18.893 19.000 -0.166 0.000 1.308 122 A HN 0.091 nan 8.150 nan 0.000 0.515 123 Y N -1.916 118.280 120.300 -0.174 0.000 2.334 123 Y HA 0.435 4.986 4.550 0.002 0.000 0.325 123 Y C 1.697 177.578 175.900 -0.031 0.000 1.308 123 Y CA 0.146 58.209 58.100 -0.062 0.000 1.389 123 Y CB 0.687 39.116 38.460 -0.053 0.000 1.328 123 Y HN 0.655 nan 8.280 nan 0.000 0.532 124 A N 0.532 123.468 122.820 0.193 0.000 1.986 124 A HA -0.277 4.044 4.320 0.002 0.000 0.220 124 A C 1.983 179.608 177.584 0.069 0.000 1.171 124 A CA 2.059 54.159 52.037 0.105 0.000 0.640 124 A CB -0.797 18.261 19.000 0.097 0.000 0.811 124 A HN 0.913 nan 8.150 nan 0.000 0.451 125 E N 0.534 120.788 120.200 0.091 0.000 2.147 125 E HA -0.200 4.151 4.350 0.002 0.000 0.199 125 E C 1.478 178.102 176.600 0.040 0.000 1.005 125 E CA 1.789 58.230 56.400 0.069 0.000 0.810 125 E CB -0.386 29.384 29.700 0.116 0.000 0.736 125 E HN 0.814 nan 8.360 nan 0.000 0.460 126 I N -2.687 117.873 120.570 -0.018 0.000 3.914 126 I HA 0.478 4.649 4.170 0.002 0.000 0.333 126 I C 0.450 176.500 176.117 -0.112 0.000 1.449 126 I CA -0.480 60.750 61.300 -0.118 0.000 1.135 126 I CB 0.212 37.978 38.000 -0.389 0.000 1.073 126 I HN -0.002 nan 8.210 nan 0.000 0.401 127 A N 1.884 124.673 122.820 -0.051 0.000 2.371 127 A HA 0.649 4.970 4.320 0.002 0.000 0.257 127 A C 0.070 177.612 177.584 -0.070 0.000 1.089 127 A CA -0.363 51.653 52.037 -0.035 0.000 0.794 127 A CB 0.480 19.491 19.000 0.019 0.000 1.029 127 A HN 0.343 nan 8.150 nan 0.000 0.488 128 R N 1.754 122.197 120.500 -0.095 0.000 2.732 128 R HA 0.407 4.748 4.340 0.002 0.000 0.278 128 R C -2.129 174.131 176.300 -0.067 0.000 0.976 128 R CA -2.426 53.584 56.100 -0.149 0.000 0.963 128 R CB 0.846 30.960 30.300 -0.309 0.000 1.150 128 R HN 0.550 nan 8.270 nan 0.000 0.478 129 P HA -0.069 nan 4.420 nan 0.000 0.225 129 P C -0.597 176.656 177.300 -0.078 0.000 1.156 129 P CA 0.950 63.989 63.100 -0.102 0.000 0.787 129 P CB 0.481 32.151 31.700 -0.049 0.000 0.802 130 D N -1.883 118.492 120.400 -0.042 0.000 2.677 130 D HA 0.081 4.722 4.640 0.002 0.000 0.298 130 D C -0.001 176.293 176.300 -0.010 0.000 1.250 130 D CA -0.678 53.306 54.000 -0.028 0.000 0.888 130 D CB -0.242 40.549 40.800 -0.016 0.000 1.397 130 D HN -0.310 nan 8.370 nan 0.000 0.461 131 D N -0.737 119.661 120.400 -0.003 0.000 2.371 131 D HA -0.089 4.552 4.640 0.002 0.000 0.234 131 D C 1.114 177.426 176.300 0.020 0.000 1.049 131 D CA 0.690 54.697 54.000 0.012 0.000 0.907 131 D CB -0.404 40.403 40.800 0.012 0.000 0.891 131 D HN 0.291 nan 8.370 nan 0.000 0.531 132 S N -0.673 115.037 115.700 0.016 0.000 2.528 132 S HA 0.028 4.499 4.470 0.002 0.000 0.219 132 S C 0.804 175.422 174.600 0.029 0.000 0.985 132 S CA -0.628 57.584 58.200 0.020 0.000 0.914 132 S CB -0.402 62.807 63.200 0.014 0.000 0.776 132 S HN 0.191 nan 8.310 nan 0.000 0.526 133 L N 3.443 124.687 121.223 0.035 0.000 2.363 133 L HA 0.368 4.709 4.340 0.002 0.000 0.286 133 L C 0.206 177.115 176.870 0.064 0.000 1.106 133 L CA -0.149 54.722 54.840 0.052 0.000 0.859 133 L CB 0.066 42.161 42.059 0.059 0.000 1.223 133 L HN 0.294 nan 8.230 nan 0.000 0.446 134 E N 6.602 126.839 120.200 0.061 0.000 2.493 134 E HA 0.082 4.434 4.350 0.002 0.000 0.255 134 E C -2.164 174.490 176.600 0.090 0.000 0.999 134 E CA -1.351 55.087 56.400 0.063 0.000 0.934 134 E CB 0.565 30.288 29.700 0.038 0.000 0.940 134 E HN 0.437 nan 8.360 nan 0.000 0.473 135 P HA -0.016 nan 4.420 nan 0.000 0.272 135 P C -0.047 177.332 177.300 0.132 0.000 1.230 135 P CA -0.243 62.940 63.100 0.138 0.000 0.788 135 P CB 0.393 32.162 31.700 0.115 0.000 0.949 136 F N 1.608 121.580 119.950 0.037 0.000 2.091 136 F HA -0.255 4.273 4.527 0.002 0.000 0.299 136 F C 1.964 177.728 175.800 -0.060 0.000 1.103 136 F CA 1.614 59.582 58.000 -0.054 0.000 1.228 136 F CB -0.717 38.130 39.000 -0.255 0.000 0.984 136 F HN 0.198 nan 8.300 nan 0.000 0.477 137 F N 1.332 121.209 119.950 -0.121 0.000 2.171 137 F HA -0.175 4.354 4.527 0.002 0.000 0.300 137 F C 2.014 177.693 175.800 -0.201 0.000 1.090 137 F CA 2.175 60.050 58.000 -0.207 0.000 1.293 137 F CB -0.686 38.274 39.000 -0.066 0.000 1.013 137 F HN 0.020 nan 8.300 nan 0.000 0.486 138 D N -1.132 119.272 120.400 0.007 0.000 2.144 138 D HA -0.158 4.483 4.640 0.002 0.000 0.199 138 D C 2.343 178.547 176.300 -0.159 0.000 0.984 138 D CA 1.545 55.537 54.000 -0.014 0.000 0.834 138 D CB -0.130 40.703 40.800 0.055 0.000 0.955 138 D HN 0.153 nan 8.370 nan 0.000 0.465 139 S N 0.136 115.686 115.700 -0.250 0.000 2.371 139 S HA -0.087 4.384 4.470 0.002 0.000 0.224 139 S C 1.770 176.125 174.600 -0.409 0.000 1.029 139 S CA 0.247 58.278 58.200 -0.282 0.000 0.978 139 S CB -0.215 62.827 63.200 -0.265 0.000 0.833 139 S HN 0.185 nan 8.310 nan 0.000 0.466 140 L N 2.012 122.825 121.223 -0.683 0.000 2.012 140 L HA -0.046 4.296 4.340 0.002 0.000 0.210 140 L C 2.160 178.744 176.870 -0.477 0.000 1.073 140 L CA 1.634 56.060 54.840 -0.690 0.000 0.748 140 L CB -0.655 40.801 42.059 -1.004 0.000 0.891 140 L HN 0.121 nan 8.230 nan 0.000 0.431 141 V N -0.368 119.265 119.914 -0.469 0.000 2.358 141 V HA -0.267 3.855 4.120 0.002 0.000 0.246 141 V C 2.575 178.564 176.094 -0.174 0.000 1.047 141 V CA 2.036 64.172 62.300 -0.273 0.000 1.035 141 V CB -0.635 31.093 31.823 -0.158 0.000 0.658 141 V HN 0.449 nan 8.190 nan 0.000 0.452 142 K N -0.385 119.918 120.400 -0.161 0.000 2.148 142 K HA -0.145 4.177 4.320 0.002 0.000 0.204 142 K C 2.099 178.615 176.600 -0.139 0.000 1.050 142 K CA 1.242 57.460 56.287 -0.116 0.000 0.942 142 K CB -0.101 32.347 32.500 -0.088 0.000 0.724 142 K HN 0.523 nan 8.250 nan 0.000 0.446 143 Q N -0.024 119.671 119.800 -0.175 0.000 2.392 143 Q HA -0.002 4.340 4.340 0.002 0.000 0.203 143 Q C 0.553 176.430 176.000 -0.206 0.000 0.917 143 Q CA 0.599 56.301 55.803 -0.169 0.000 0.939 143 Q CB 0.820 29.465 28.738 -0.155 0.000 1.063 143 Q HN 0.314 nan 8.270 nan 0.000 0.516 144 T N -4.109 110.305 114.554 -0.234 0.000 2.669 144 T HA 0.241 4.592 4.350 0.002 0.000 0.283 144 T C 0.325 174.850 174.700 -0.292 0.000 1.019 144 T CA -0.795 61.146 62.100 -0.266 0.000 1.039 144 T CB 0.941 69.706 68.868 -0.171 0.000 1.374 144 T HN -0.011 nan 8.240 nan 0.000 0.523 145 H N -0.728 118.314 119.070 -0.047 0.000 2.551 145 H HA 0.342 4.900 4.556 0.002 0.000 0.271 145 H C 0.456 175.770 175.328 -0.023 0.000 0.984 145 H CA -0.021 56.010 56.048 -0.028 0.000 1.164 145 H CB 0.027 29.781 29.762 -0.013 0.000 1.437 145 H HN 0.270 nan 8.280 nan 0.000 0.550 146 V N 4.443 124.378 119.914 0.034 0.000 2.539 146 V HA -0.043 4.078 4.120 0.002 0.000 0.300 146 V C -1.732 174.386 176.094 0.039 0.000 1.019 146 V CA -0.721 61.590 62.300 0.017 0.000 1.160 146 V CB 0.296 32.074 31.823 -0.076 0.000 0.901 146 V HN 0.134 nan 8.190 nan 0.000 0.481 147 P HA 0.023 nan 4.420 nan 0.000 0.268 147 P C -0.019 177.394 177.300 0.188 0.000 1.208 147 P CA -0.183 62.988 63.100 0.118 0.000 0.777 147 P CB 0.301 32.070 31.700 0.115 0.000 0.875 148 N N 2.927 121.746 118.700 0.199 0.000 3.050 148 N HA 0.211 4.952 4.740 0.002 0.000 0.289 148 N C -0.772 174.935 175.510 0.328 0.000 1.209 148 N CA 0.077 53.319 53.050 0.320 0.000 1.154 148 N CB -1.259 37.370 38.487 0.236 0.000 1.444 148 N HN 0.334 nan 8.380 nan 0.000 0.529 149 L N -1.238 120.226 121.223 0.402 0.000 2.921 149 L HA 0.668 5.010 4.340 0.002 0.000 0.261 149 L C -1.757 175.274 176.870 0.269 0.000 0.984 149 L CA -1.191 53.757 54.840 0.180 0.000 0.951 149 L CB 0.990 43.084 42.059 0.059 0.000 1.495 149 L HN 0.002 nan 8.230 nan 0.000 0.414 150 F N -0.265 119.646 119.950 -0.066 0.000 2.662 150 F HA 0.955 5.483 4.527 0.002 0.000 0.312 150 F C -0.904 174.852 175.800 -0.074 0.000 1.113 150 F CA -0.288 57.675 58.000 -0.062 0.000 0.951 150 F CB 1.536 40.419 39.000 -0.194 0.000 1.344 150 F HN 0.738 nan 8.300 nan 0.000 0.462 151 S N 1.306 117.055 115.700 0.080 0.000 2.549 151 S HA 0.859 5.330 4.470 0.002 0.000 0.280 151 S C -1.602 173.022 174.600 0.040 0.000 1.109 151 S CA -0.845 57.270 58.200 -0.143 0.000 0.905 151 S CB 1.938 64.897 63.200 -0.403 0.000 1.081 151 S HN 0.861 nan 8.310 nan 0.000 0.477 152 L N 1.766 122.965 121.223 -0.040 0.000 2.385 152 L HA 0.575 4.916 4.340 0.002 0.000 0.273 152 L C -0.474 176.426 176.870 0.051 0.000 0.990 152 L CA -0.393 54.470 54.840 0.039 0.000 0.821 152 L CB 2.087 44.173 42.059 0.046 0.000 1.279 152 L HN 0.780 nan 8.230 nan 0.000 0.412 153 Q N 5.038 124.897 119.800 0.099 0.000 2.454 153 Q HA 0.458 4.799 4.340 0.002 0.000 0.255 153 Q C -1.705 174.229 176.000 -0.109 0.000 1.034 153 Q CA -0.528 55.331 55.803 0.093 0.000 0.736 153 Q CB 1.207 30.012 28.738 0.111 0.000 1.210 153 Q HN 0.630 nan 8.270 nan 0.000 0.500 154 L N 3.353 124.452 121.223 -0.206 0.000 2.264 154 L HA 0.497 4.839 4.340 0.002 0.000 0.289 154 L C -0.430 176.316 176.870 -0.205 0.000 1.044 154 L CA -0.755 53.810 54.840 -0.458 0.000 0.807 154 L CB 1.156 42.780 42.059 -0.724 0.000 1.192 154 L HN 0.623 nan 8.230 nan 0.000 0.425 155 c N 2.427 120.983 118.600 -0.073 0.000 2.376 155 c HA 0.694 5.266 4.570 0.002 0.000 0.335 155 c C 1.158 175.369 174.090 0.202 0.000 1.229 155 c CA -0.658 55.651 56.329 -0.033 0.000 1.867 155 c CB 1.069 43.459 42.510 -0.200 0.000 2.319 155 c HN 0.957 nan 8.230 nan 0.000 0.515 156 G N 0.963 109.901 108.800 0.230 0.000 2.535 156 G HA2 0.544 4.505 3.960 0.002 0.000 0.282 156 G HA3 0.544 4.505 3.960 0.002 0.000 0.282 156 G C -0.049 175.038 174.900 0.311 0.000 1.350 156 G CA -0.066 45.193 45.100 0.265 0.000 1.039 156 G HN 1.164 nan 8.290 nan 0.000 0.509 157 A N -2.204 120.722 122.820 0.176 0.000 2.351 157 A HA 0.604 4.925 4.320 0.002 0.000 0.257 157 A C 1.314 178.889 177.584 -0.015 0.000 1.087 157 A CA 0.986 53.085 52.037 0.103 0.000 0.798 157 A CB 0.279 19.312 19.000 0.056 0.000 1.033 157 A HN 2.398 nan 8.150 nan 0.000 0.488 158 G N -0.480 108.271 108.800 -0.081 0.000 2.352 158 G HA2 -0.141 3.820 3.960 0.002 0.000 0.204 158 G HA3 -0.141 3.820 3.960 0.002 0.000 0.204 158 G C 0.015 174.689 174.900 -0.375 0.000 1.004 158 G CA -0.023 44.903 45.100 -0.289 0.000 0.648 158 G HN 0.639 nan 8.290 nan 0.000 0.491 159 F N 3.609 123.560 119.950 0.003 0.000 2.371 159 F HA 0.621 5.150 4.527 0.002 0.000 0.329 159 F C -0.197 175.605 175.800 0.003 0.000 1.107 159 F CA -1.546 56.455 58.000 0.001 0.000 1.137 159 F CB 0.219 39.216 39.000 -0.005 0.000 1.214 159 F HN 0.026 nan 8.300 nan 0.000 0.536 169 S N -0.634 115.068 115.700 0.002 0.000 2.526 169 S HA 0.445 4.916 4.470 0.002 0.000 0.220 169 S C 0.576 175.184 174.600 0.013 0.000 1.017 169 S CA 0.752 58.956 58.200 0.007 0.000 0.930 169 S CB -0.435 62.767 63.200 0.003 0.000 0.856 169 S HN 2.191 nan 8.310 nan 0.000 0.497 170 V N -1.836 118.062 119.914 -0.027 0.000 3.001 170 V HA 1.014 5.135 4.120 0.002 0.000 0.314 170 V C -0.007 176.095 176.094 0.014 0.000 1.099 170 V CA -0.169 62.135 62.300 0.006 0.000 0.989 170 V CB 1.268 33.042 31.823 -0.081 0.000 1.040 170 V HN 0.368 nan 8.190 nan 0.000 0.434 171 G N -0.505 108.374 108.800 0.132 0.000 2.866 171 G HA2 0.986 4.947 3.960 0.002 0.000 0.289 171 G HA3 0.986 4.947 3.960 0.002 0.000 0.289 171 G C -0.358 174.637 174.900 0.159 0.000 1.396 171 G CA -0.314 44.851 45.100 0.109 0.000 0.848 171 G HN 1.884 nan 8.290 nan 0.000 0.515 172 G N -1.662 107.168 108.800 0.050 0.000 2.321 172 G HA2 0.568 4.529 3.960 0.002 0.000 0.296 172 G HA3 0.568 4.529 3.960 0.002 0.000 0.296 172 G C -1.377 173.505 174.900 -0.030 0.000 1.287 172 G CA 0.133 45.216 45.100 -0.027 0.000 0.846 172 G HN 1.271 nan 8.290 nan 0.000 0.508 173 S N -0.414 115.268 115.700 -0.030 0.000 2.541 173 S HA 0.680 5.152 4.470 0.002 0.000 0.280 173 S C -0.519 174.105 174.600 0.041 0.000 1.112 173 S CA -0.519 57.687 58.200 0.010 0.000 0.925 173 S CB 1.746 64.960 63.200 0.024 0.000 1.067 173 S HN 0.855 nan 8.310 nan 0.000 0.479 174 M N 4.446 124.076 119.600 0.049 0.000 2.018 174 M HA 0.468 4.950 4.480 0.002 0.000 0.311 174 M C -1.699 174.669 176.300 0.114 0.000 0.928 174 M CA -0.673 54.669 55.300 0.070 0.000 0.911 174 M CB 0.154 32.760 32.600 0.009 0.000 1.447 174 M HN 0.452 nan 8.290 nan 0.000 0.407 175 I N 6.578 127.246 120.570 0.163 0.000 2.322 175 I HA 0.244 4.415 4.170 0.002 0.000 0.292 175 I C -0.094 176.151 176.117 0.213 0.000 1.060 175 I CA -0.233 61.170 61.300 0.173 0.000 1.309 175 I CB 0.132 38.249 38.000 0.195 0.000 1.415 175 I HN 0.728 nan 8.210 nan 0.000 0.492 176 I N 5.520 126.213 120.570 0.205 0.000 2.312 176 I HA 0.351 4.522 4.170 0.002 0.000 0.291 176 I C 1.139 177.405 176.117 0.250 0.000 1.031 176 I CA -0.011 61.456 61.300 0.278 0.000 1.293 176 I CB 1.029 39.166 38.000 0.229 0.000 1.403 176 I HN 0.866 nan 8.210 nan 0.000 0.484 177 G N 3.961 112.954 108.800 0.321 0.000 2.131 177 G HA2 -0.033 3.929 3.960 0.002 0.000 0.223 177 G HA3 -0.033 3.929 3.960 0.002 0.000 0.223 177 G C 0.181 175.184 174.900 0.172 0.000 0.990 177 G CA -0.236 45.005 45.100 0.236 0.000 0.671 177 G HN 1.201 nan 8.290 nan 0.000 0.521 178 G N -1.298 107.601 108.800 0.164 0.000 2.325 178 G HA2 0.576 4.537 3.960 0.002 0.000 0.295 178 G HA3 0.576 4.537 3.960 0.002 0.000 0.295 178 G C -1.561 173.403 174.900 0.106 0.000 1.274 178 G CA -0.321 44.851 45.100 0.120 0.000 0.857 178 G HN 0.825 nan 8.290 nan 0.000 0.499 179 I N 0.951 121.582 120.570 0.102 0.000 2.498 179 I HA 0.348 4.520 4.170 0.002 0.000 0.290 179 I C -1.357 174.832 176.117 0.121 0.000 1.032 179 I CA -0.665 60.707 61.300 0.121 0.000 1.073 179 I CB 2.286 40.296 38.000 0.017 0.000 1.251 179 I HN 0.365 nan 8.210 nan 0.000 0.426 180 D N 5.319 125.826 120.400 0.178 0.000 2.392 180 D HA 0.179 4.820 4.640 0.002 0.000 0.228 180 D C 1.007 177.298 176.300 -0.016 0.000 1.074 180 D CA -0.215 53.828 54.000 0.073 0.000 0.838 180 D CB 0.838 41.665 40.800 0.046 0.000 1.067 180 D HN 0.518 nan 8.370 nan 0.000 0.511 181 H N 1.689 120.795 119.070 0.061 0.000 2.518 181 H HA -0.103 4.454 4.556 0.002 0.000 0.292 181 H C 1.684 176.811 175.328 -0.334 0.000 1.068 181 H CA 1.268 57.246 56.048 -0.117 0.000 1.275 181 H CB 0.379 30.075 29.762 -0.112 0.000 1.375 181 H HN 0.385 nan 8.280 nan 0.000 0.563 182 S N 0.274 115.903 115.700 -0.118 0.000 2.562 182 S HA 0.043 4.514 4.470 0.002 0.000 0.221 182 S C 1.827 176.297 174.600 -0.218 0.000 0.975 182 S CA -0.012 58.092 58.200 -0.159 0.000 0.918 182 S CB -0.311 62.836 63.200 -0.089 0.000 0.772 182 S HN 0.272 nan 8.310 nan 0.000 0.531 183 L N 0.561 121.602 121.223 -0.304 0.000 2.591 183 L HA 0.324 4.665 4.340 0.002 0.000 0.228 183 L C 0.313 176.978 176.870 -0.341 0.000 1.133 183 L CA -0.163 54.434 54.840 -0.405 0.000 0.880 183 L CB -0.411 41.235 42.059 -0.688 0.000 1.033 183 L HN 0.586 nan 8.230 nan 0.000 0.450 184 Y N -2.379 117.693 120.300 -0.379 0.000 2.655 184 Y HA 0.657 5.208 4.550 0.003 0.000 0.336 184 Y C -0.444 175.394 175.900 -0.103 0.000 1.154 184 Y CA -1.543 56.434 58.100 -0.205 0.000 1.055 184 Y CB 0.986 39.377 38.460 -0.114 0.000 1.295 184 Y HN -0.096 nan 8.280 nan 0.000 0.465 185 T N -0.758 113.814 114.554 0.030 0.000 2.916 185 T HA 0.792 5.143 4.350 0.002 0.000 0.292 185 T C 0.342 175.116 174.700 0.123 0.000 1.055 185 T CA -0.219 61.848 62.100 -0.055 0.000 1.009 185 T CB 1.087 69.904 68.868 -0.084 0.000 1.118 185 T HN 2.388 nan 8.240 nan 0.000 0.497 186 G N 1.506 110.349 108.800 0.072 0.000 2.645 186 G HA2 -0.068 3.893 3.960 0.002 0.000 0.239 186 G HA3 -0.068 3.893 3.960 0.002 0.000 0.239 186 G C -0.170 174.864 174.900 0.223 0.000 1.331 186 G CA -0.281 44.900 45.100 0.136 0.000 0.890 186 G HN 1.223 nan 8.290 nan 0.000 0.572 187 S N -0.666 115.144 115.700 0.182 0.000 2.616 187 S HA 0.622 5.093 4.470 0.002 0.000 0.277 187 S C 0.487 175.067 174.600 -0.033 0.000 1.234 187 S CA -0.491 57.744 58.200 0.058 0.000 1.028 187 S CB 1.313 64.440 63.200 -0.123 0.000 0.988 187 S HN 0.624 nan 8.310 nan 0.000 0.522 188 L N 2.267 123.347 121.223 -0.237 0.000 2.276 188 L HA 0.385 4.726 4.340 0.002 0.000 0.286 188 L C -1.150 175.313 176.870 -0.679 0.000 1.061 188 L CA -0.300 54.268 54.840 -0.453 0.000 0.807 188 L CB 0.612 42.339 42.059 -0.554 0.000 1.177 188 L HN 0.662 nan 8.230 nan 0.000 0.429 189 W N 2.889 123.757 121.300 -0.721 0.000 2.573 189 W HA 0.451 5.112 4.660 0.002 0.000 0.326 189 W C -0.724 175.190 176.519 -1.008 0.000 1.049 189 W CA -0.224 56.571 57.345 -0.917 0.000 1.220 189 W CB 1.096 29.638 29.460 -1.531 0.000 1.373 189 W HN 0.216 nan 8.180 nan 0.000 0.507 190 Y N 1.412 121.612 120.300 -0.166 0.000 2.409 190 Y HA 0.558 5.110 4.550 0.003 0.000 0.339 190 Y C 0.510 176.633 175.900 0.371 0.000 1.033 190 Y CA -0.785 57.352 58.100 0.061 0.000 1.094 190 Y CB 2.239 40.693 38.460 -0.009 0.000 1.210 190 Y HN 0.161 nan 8.280 nan 0.000 0.456 191 T N 4.511 119.389 114.554 0.540 0.000 2.876 191 T HA 0.506 4.857 4.350 0.002 0.000 0.289 191 T C -2.937 171.931 174.700 0.279 0.000 1.014 191 T CA -2.635 59.721 62.100 0.426 0.000 0.986 191 T CB 1.171 70.254 68.868 0.358 0.000 1.021 191 T HN 0.228 nan 8.240 nan 0.000 0.458 192 P HA 0.292 nan 4.420 nan 0.000 0.271 192 P C -0.497 176.903 177.300 0.166 0.000 1.216 192 P CA -0.227 62.969 63.100 0.160 0.000 0.776 192 P CB 0.295 32.071 31.700 0.126 0.000 0.881 193 I N 3.562 124.232 120.570 0.167 0.000 2.379 193 I HA 0.138 4.310 4.170 0.002 0.000 0.290 193 I C 2.008 178.221 176.117 0.159 0.000 1.063 193 I CA -0.056 61.367 61.300 0.205 0.000 1.351 193 I CB 0.579 38.728 38.000 0.249 0.000 1.410 193 I HN 0.456 nan 8.210 nan 0.000 0.505 194 R N 5.997 126.604 120.500 0.179 0.000 2.073 194 R HA -0.017 4.324 4.340 0.002 0.000 0.234 194 R C 0.830 177.194 176.300 0.107 0.000 1.134 194 R CA 1.331 57.518 56.100 0.145 0.000 0.952 194 R CB 0.283 30.688 30.300 0.176 0.000 0.850 194 R HN 0.614 nan 8.270 nan 0.000 0.433 195 R N 0.142 120.740 120.500 0.164 0.000 2.626 195 R HA 0.112 4.453 4.340 0.002 0.000 0.274 195 R C -1.580 174.802 176.300 0.137 0.000 1.031 195 R CA -0.487 55.648 56.100 0.058 0.000 0.898 195 R CB 1.657 31.897 30.300 -0.100 0.000 1.222 195 R HN 0.055 nan 8.270 nan 0.000 0.455 196 E N 4.808 124.915 120.200 -0.155 0.000 1.802 196 E HA 0.075 4.426 4.350 0.002 0.000 0.265 196 E C -0.213 176.275 176.600 -0.187 0.000 1.168 196 E CA 0.046 56.091 56.400 -0.592 0.000 1.033 196 E CB 0.211 29.226 29.700 -1.142 0.000 1.095 196 E HN 0.502 nan 8.360 nan 0.000 0.436 197 W N 1.730 122.942 121.300 -0.147 0.000 4.757 197 W HA 0.189 4.850 4.660 0.002 0.000 0.172 197 W C -0.384 176.106 176.519 -0.048 0.000 3.206 197 W CA -0.222 57.082 57.345 -0.069 0.000 1.735 197 W CB -0.378 29.031 29.460 -0.085 0.000 1.720 197 W HN 0.057 nan 8.180 nan 0.000 0.705 198 Y N 0.442 120.478 120.300 -0.440 0.000 2.418 198 Y HA 0.381 4.932 4.550 0.002 0.000 0.327 198 Y C -0.247 175.562 175.900 -0.151 0.000 1.309 198 Y CA -0.646 57.224 58.100 -0.383 0.000 1.423 198 Y CB 0.257 38.340 38.460 -0.628 0.000 1.423 198 Y HN -0.186 nan 8.280 nan 0.000 0.532 199 Y N 1.048 121.534 120.300 0.310 0.000 2.632 199 Y HA 0.114 4.666 4.550 0.003 0.000 0.336 199 Y C 0.347 176.388 175.900 0.235 0.000 1.237 199 Y CA -0.300 58.003 58.100 0.339 0.000 1.595 199 Y CB -0.174 38.516 38.460 0.383 0.000 1.508 199 Y HN 0.402 nan 8.280 nan 0.000 0.480 200 E N 2.951 123.340 120.200 0.314 0.000 2.289 200 E HA 0.433 4.784 4.350 0.002 0.000 0.278 200 E C -0.715 176.033 176.600 0.247 0.000 1.032 200 E CA -0.492 56.066 56.400 0.263 0.000 0.854 200 E CB 0.829 30.774 29.700 0.407 0.000 1.046 200 E HN 0.439 nan 8.360 nan 0.000 0.409 201 V N 1.679 121.704 119.914 0.185 0.000 3.156 201 V HA 0.595 4.716 4.120 0.002 0.000 0.311 201 V C -0.697 175.466 176.094 0.115 0.000 1.208 201 V CA -1.035 61.356 62.300 0.151 0.000 1.063 201 V CB 1.862 33.766 31.823 0.135 0.000 1.098 201 V HN 0.513 nan 8.190 nan 0.000 0.452 202 I N 2.043 122.662 120.570 0.082 0.000 2.382 202 I HA 0.491 4.662 4.170 0.002 0.000 0.286 202 I C -0.402 175.720 176.117 0.009 0.000 1.002 202 I CA -0.423 60.918 61.300 0.068 0.000 1.135 202 I CB 1.396 39.442 38.000 0.077 0.000 1.288 202 I HN 0.584 nan 8.210 nan 0.000 0.448 203 I N 6.591 127.172 120.570 0.019 0.000 2.342 203 I HA 0.124 4.296 4.170 0.002 0.000 0.291 203 I C 1.228 177.366 176.117 0.035 0.000 1.010 203 I CA -0.201 61.072 61.300 -0.044 0.000 1.308 203 I CB 1.581 39.540 38.000 -0.068 0.000 1.400 203 I HN 0.482 nan 8.210 nan 0.000 0.488 204 V N 2.851 122.751 119.914 -0.023 0.000 3.643 204 V HA 0.413 4.535 4.120 0.002 0.000 0.280 204 V C 0.493 176.585 176.094 -0.003 0.000 1.351 204 V CA -0.007 62.309 62.300 0.026 0.000 1.073 204 V CB -0.260 31.555 31.823 -0.013 0.000 0.863 204 V HN 0.875 nan 8.190 nan 0.000 0.436 205 R N -0.452 119.966 120.500 -0.136 0.000 2.728 205 R HA 0.643 4.984 4.340 0.002 0.000 0.259 205 R C -2.530 173.549 176.300 -0.367 0.000 1.057 205 R CA -0.366 55.573 56.100 -0.268 0.000 0.908 205 R CB 2.462 32.400 30.300 -0.604 0.000 1.259 205 R HN 0.032 nan 8.270 nan 0.000 0.472 206 V N 2.716 122.377 119.914 -0.423 0.000 2.638 206 V HA 0.498 4.619 4.120 0.002 0.000 0.306 206 V C -0.855 175.158 176.094 -0.134 0.000 1.052 206 V CA -0.721 61.378 62.300 -0.335 0.000 0.885 206 V CB 2.004 33.477 31.823 -0.583 0.000 0.999 206 V HN 0.769 nan 8.190 nan 0.000 0.424 207 E N 4.399 124.579 120.200 -0.033 0.000 2.293 207 E HA 0.638 4.989 4.350 0.002 0.000 0.270 207 E C -1.417 175.183 176.600 0.001 0.000 0.879 207 E CA -0.744 55.657 56.400 0.000 0.000 0.756 207 E CB 3.218 32.956 29.700 0.063 0.000 1.208 207 E HN 0.509 nan 8.360 nan 0.000 0.428 208 I N 2.785 123.359 120.570 0.008 0.000 2.410 208 I HA 0.197 4.368 4.170 0.002 0.000 0.286 208 I C -0.303 175.840 176.117 0.042 0.000 1.009 208 I CA -0.675 60.640 61.300 0.025 0.000 1.111 208 I CB 1.138 39.145 38.000 0.012 0.000 1.262 208 I HN 0.527 nan 8.210 nan 0.000 0.443 209 N N 4.972 123.710 118.700 0.064 0.000 2.727 209 N HA -0.196 4.545 4.740 0.002 0.000 0.249 209 N C 0.928 176.468 175.510 0.050 0.000 1.048 209 N CA 1.408 54.497 53.050 0.066 0.000 0.714 209 N CB -0.823 37.705 38.487 0.067 0.000 0.959 209 N HN 1.142 nan 8.380 nan 0.000 0.544 210 G N -1.341 107.488 108.800 0.049 0.000 2.184 210 G HA2 -0.366 3.595 3.960 0.002 0.000 0.264 210 G HA3 -0.366 3.595 3.960 0.002 0.000 0.264 210 G C -0.098 174.820 174.900 0.031 0.000 0.975 210 G CA 0.808 45.937 45.100 0.048 0.000 0.642 210 G HN 0.744 nan 8.290 nan 0.000 0.536 211 Q N 1.271 121.084 119.800 0.022 0.000 2.340 211 Q HA 0.526 4.868 4.340 0.002 0.000 0.259 211 Q C -0.195 175.802 176.000 -0.004 0.000 0.964 211 Q CA -0.701 55.106 55.803 0.008 0.000 0.900 211 Q CB 0.977 29.720 28.738 0.008 0.000 1.228 211 Q HN 0.209 nan 8.270 nan 0.000 0.449 212 D N 3.943 124.331 120.400 -0.019 0.000 2.458 212 D HA -0.058 4.584 4.640 0.002 0.000 0.243 212 D C 0.614 176.912 176.300 -0.003 0.000 1.146 212 D CA 0.329 54.310 54.000 -0.033 0.000 0.877 212 D CB 0.921 41.692 40.800 -0.049 0.000 1.176 212 D HN 0.839 nan 8.370 nan 0.000 0.461 213 L N 3.284 124.519 121.223 0.020 0.000 2.362 213 L HA -0.109 4.232 4.340 0.002 0.000 0.219 213 L C 1.032 177.938 176.870 0.061 0.000 1.134 213 L CA 0.625 55.498 54.840 0.056 0.000 0.807 213 L CB -0.235 41.895 42.059 0.120 0.000 0.927 213 L HN 0.593 nan 8.230 nan 0.000 0.447 214 K N 0.487 120.920 120.400 0.056 0.000 3.148 214 K HA -0.197 4.124 4.320 0.002 0.000 0.267 214 K C -0.375 176.222 176.600 -0.005 0.000 0.996 214 K CA 0.612 56.911 56.287 0.019 0.000 0.737 214 K CB -1.450 31.047 32.500 -0.004 0.000 1.308 214 K HN 0.346 nan 8.250 nan 0.000 0.470 215 M N 0.112 119.704 119.600 -0.014 0.000 2.664 215 M HA 0.220 4.701 4.480 0.002 0.000 0.314 215 M C 0.194 176.337 176.300 -0.262 0.000 1.200 215 M CA -1.019 54.187 55.300 -0.158 0.000 0.916 215 M CB 1.263 33.715 32.600 -0.247 0.000 1.717 215 M HN 0.006 nan 8.290 nan 0.000 0.470 216 D N 1.389 121.638 120.400 -0.251 0.000 2.472 216 D HA -0.004 4.637 4.640 0.002 0.000 0.248 216 D C 1.147 177.218 176.300 -0.383 0.000 1.174 216 D CA -0.104 53.764 54.000 -0.220 0.000 0.883 216 D CB 1.028 41.729 40.800 -0.164 0.000 1.149 216 D HN 0.851 nan 8.370 nan 0.000 0.488 217 c N 3.870 122.308 118.600 -0.270 0.000 2.409 217 c HA -0.053 4.519 4.570 0.002 0.000 0.288 217 c C 2.131 176.116 174.090 -0.175 0.000 1.395 217 c CA 0.062 56.240 56.329 -0.251 0.000 1.792 217 c CB -0.693 41.854 42.510 0.062 0.000 1.847 217 c HN 0.626 nan 8.230 nan 0.000 0.534 218 K N 0.783 121.114 120.400 -0.116 0.000 2.147 218 K HA -0.100 4.221 4.320 0.002 0.000 0.205 218 K C 2.207 178.787 176.600 -0.033 0.000 1.049 218 K CA 1.461 57.748 56.287 -0.000 0.000 0.936 218 K CB -0.133 32.392 32.500 0.042 0.000 0.722 218 K HN 0.581 nan 8.250 nan 0.000 0.446 219 E N 0.013 120.088 120.200 -0.208 0.000 2.153 219 E HA -0.186 4.165 4.350 0.002 0.000 0.194 219 E C 1.803 178.379 176.600 -0.039 0.000 0.988 219 E CA 1.269 57.563 56.400 -0.176 0.000 0.811 219 E CB -0.226 29.304 29.700 -0.285 0.000 0.746 219 E HN 0.548 nan 8.360 nan 0.000 0.466 220 Y N 0.887 121.210 120.300 0.039 0.000 2.352 220 Y HA -0.050 4.502 4.550 0.003 0.000 0.292 220 Y C 1.532 177.455 175.900 0.038 0.000 1.136 220 Y CA 0.419 58.536 58.100 0.027 0.000 1.227 220 Y CB 0.126 38.587 38.460 0.001 0.000 0.991 220 Y HN 0.016 nan 8.280 nan 0.000 0.545 221 N N -0.857 117.961 118.700 0.197 0.000 2.328 221 N HA -0.011 4.731 4.740 0.002 0.000 0.247 221 N C -1.123 174.469 175.510 0.136 0.000 1.165 221 N CA -0.039 53.107 53.050 0.160 0.000 0.873 221 N CB 0.221 38.817 38.487 0.181 0.000 1.125 221 N HN 0.216 nan 8.380 nan 0.000 0.513 222 Y N 2.953 123.201 120.300 -0.088 0.000 2.404 222 Y HA 0.145 4.696 4.550 0.002 0.000 0.344 222 Y C 0.653 176.407 175.900 -0.243 0.000 0.970 222 Y CA -1.203 56.704 58.100 -0.322 0.000 1.180 222 Y CB 0.547 38.802 38.460 -0.343 0.000 1.138 222 Y HN 0.009 nan 8.280 nan 0.000 0.510 223 D N 4.250 124.247 120.400 -0.672 0.000 2.340 223 D HA 0.102 4.744 4.640 0.002 0.000 0.217 223 D C -0.544 175.769 176.300 0.022 0.000 1.081 223 D CA 0.053 53.756 54.000 -0.494 0.000 0.842 223 D CB 0.043 40.599 40.800 -0.406 0.000 0.934 223 D HN 0.650 nan 8.370 nan 0.000 0.511 224 K N -2.464 117.932 120.400 -0.007 0.000 2.736 224 K HA 0.469 4.791 4.320 0.002 0.000 0.290 224 K C -1.752 174.847 176.600 -0.000 0.000 1.033 224 K CA -0.835 55.502 56.287 0.084 0.000 0.852 224 K CB 0.700 33.265 32.500 0.108 0.000 1.494 224 K HN -0.182 nan 8.250 nan 0.000 0.378 225 S N 1.028 116.747 115.700 0.032 0.000 2.561 225 S HA 0.680 5.152 4.470 0.002 0.000 0.303 225 S C -0.596 174.005 174.600 0.002 0.000 1.110 225 S CA -0.843 57.361 58.200 0.006 0.000 1.034 225 S CB 0.605 63.831 63.200 0.043 0.000 1.010 225 S HN 0.566 nan 8.310 nan 0.000 0.482 226 I N -0.627 119.921 120.570 -0.036 0.000 3.042 226 I HA 0.801 4.972 4.170 0.002 0.000 0.310 226 I C -1.285 174.887 176.117 0.091 0.000 1.117 226 I CA -1.285 60.025 61.300 0.016 0.000 1.003 226 I CB 1.903 39.827 38.000 -0.126 0.000 1.228 226 I HN 0.250 nan 8.210 nan 0.000 0.443 227 V N 2.581 122.616 119.914 0.202 0.000 2.328 227 V HA 0.391 4.513 4.120 0.002 0.000 0.278 227 V C -0.969 175.283 176.094 0.262 0.000 1.021 227 V CA 0.041 62.477 62.300 0.228 0.000 0.838 227 V CB 0.868 32.832 31.823 0.235 0.000 0.999 227 V HN 0.736 nan 8.190 nan 0.000 0.447 228 D N 3.004 123.508 120.400 0.174 0.000 2.421 228 D HA 0.230 4.872 4.640 0.002 0.000 0.254 228 D C 1.075 177.434 176.300 0.097 0.000 1.238 228 D CA -0.097 53.987 54.000 0.139 0.000 0.919 228 D CB 1.987 42.844 40.800 0.094 0.000 1.152 228 D HN 0.471 nan 8.370 nan 0.000 0.552 229 S N 1.389 117.131 115.700 0.069 0.000 2.481 229 S HA 0.011 4.482 4.470 0.002 0.000 0.231 229 S C 1.821 176.440 174.600 0.033 0.000 0.996 229 S CA 0.638 58.859 58.200 0.035 0.000 0.942 229 S CB 0.076 63.257 63.200 -0.032 0.000 0.768 229 S HN 0.396 nan 8.310 nan 0.000 0.520 230 G N 0.401 109.213 108.800 0.020 0.000 2.920 230 G HA2 0.242 4.204 3.960 0.002 0.000 0.208 230 G HA3 0.242 4.204 3.960 0.002 0.000 0.208 230 G C 0.182 175.082 174.900 0.001 0.000 1.159 230 G CA 0.141 45.231 45.100 -0.016 0.000 0.784 230 G HN 0.489 nan 8.290 nan 0.000 0.535 231 T N 0.116 114.691 114.554 0.035 0.000 2.797 231 T HA 0.383 4.734 4.350 0.002 0.000 0.279 231 T C 1.250 175.981 174.700 0.051 0.000 0.991 231 T CA -0.387 61.734 62.100 0.035 0.000 0.979 231 T CB 1.998 70.884 68.868 0.031 0.000 0.943 231 T HN -0.040 nan 8.240 nan 0.000 0.444 232 T N 3.327 117.909 114.554 0.047 0.000 2.668 232 T HA -0.023 4.328 4.350 0.002 0.000 0.262 232 T C 1.130 175.862 174.700 0.054 0.000 1.045 232 T CA 0.986 63.123 62.100 0.061 0.000 1.152 232 T CB -0.119 68.779 68.868 0.051 0.000 0.864 232 T HN 0.446 nan 8.240 nan 0.000 0.419 233 N N 1.174 119.889 118.700 0.025 0.000 2.379 233 N HA 0.365 5.106 4.740 0.002 0.000 0.260 233 N C -0.639 174.872 175.510 0.002 0.000 1.254 233 N CA -0.662 52.389 53.050 0.002 0.000 0.958 233 N CB 0.150 38.616 38.487 -0.035 0.000 1.208 233 N HN 0.131 nan 8.380 nan 0.000 0.532 234 L N 0.556 121.768 121.223 -0.018 0.000 2.281 234 L HA 0.346 4.687 4.340 0.002 0.000 0.285 234 L C -0.314 176.540 176.870 -0.027 0.000 1.074 234 L CA 0.007 54.839 54.840 -0.014 0.000 0.817 234 L CB 0.166 42.209 42.059 -0.026 0.000 1.168 234 L HN 0.351 nan 8.230 nan 0.000 0.434 235 R N 6.000 126.487 120.500 -0.022 0.000 2.445 235 R HA 0.712 5.053 4.340 0.002 0.000 0.308 235 R C -1.323 174.972 176.300 -0.008 0.000 0.961 235 R CA -0.738 55.341 56.100 -0.035 0.000 0.862 235 R CB 1.520 31.785 30.300 -0.058 0.000 1.144 235 R HN 0.632 nan 8.270 nan 0.000 0.447 236 L N 3.586 124.826 121.223 0.029 0.000 2.381 236 L HA 0.512 4.854 4.340 0.002 0.000 0.268 236 L C -2.366 174.554 176.870 0.083 0.000 0.997 236 L CA -2.727 52.165 54.840 0.088 0.000 0.818 236 L CB 2.347 44.519 42.059 0.188 0.000 1.310 236 L HN 0.274 nan 8.230 nan 0.000 0.416 237 P HA -0.040 nan 4.420 nan 0.000 0.265 237 P C 0.334 177.718 177.300 0.141 0.000 1.187 237 P CA -0.031 63.119 63.100 0.084 0.000 0.766 237 P CB 0.650 32.428 31.700 0.129 0.000 0.820 238 K N 3.771 124.239 120.400 0.114 0.000 2.049 238 K HA -0.339 3.982 4.320 0.002 0.000 0.219 238 K C 1.774 178.488 176.600 0.190 0.000 1.056 238 K CA 2.424 58.802 56.287 0.153 0.000 0.946 238 K CB -0.289 32.273 32.500 0.104 0.000 0.723 238 K HN 0.126 nan 8.250 nan 0.000 0.453 239 K N 0.413 120.891 120.400 0.130 0.000 2.032 239 K HA -0.113 4.209 4.320 0.002 0.000 0.209 239 K C 1.871 178.529 176.600 0.096 0.000 1.048 239 K CA 1.781 58.118 56.287 0.085 0.000 0.927 239 K CB -0.212 32.305 32.500 0.029 0.000 0.712 239 K HN 0.148 nan 8.250 nan 0.000 0.441 240 V N 0.670 120.665 119.914 0.134 0.000 2.358 240 V HA -0.156 3.965 4.120 0.002 0.000 0.246 240 V C 2.048 178.228 176.094 0.143 0.000 1.047 240 V CA 1.755 64.149 62.300 0.157 0.000 1.035 240 V CB -0.698 31.261 31.823 0.227 0.000 0.658 240 V HN 0.322 nan 8.190 nan 0.000 0.452 241 F N 1.637 121.617 119.950 0.049 0.000 2.095 241 F HA -0.214 4.315 4.527 0.002 0.000 0.298 241 F C 2.369 178.192 175.800 0.037 0.000 1.104 241 F CA 2.195 60.222 58.000 0.044 0.000 1.232 241 F CB -0.311 38.718 39.000 0.047 0.000 0.987 241 F HN 0.231 nan 8.300 nan 0.000 0.475 242 E N 0.204 120.405 120.200 0.001 0.000 2.077 242 E HA -0.209 4.142 4.350 0.002 0.000 0.193 242 E C 2.375 178.880 176.600 -0.159 0.000 0.989 242 E CA 1.145 57.479 56.400 -0.110 0.000 0.800 242 E CB -0.500 29.216 29.700 0.027 0.000 0.746 242 E HN 0.511 nan 8.360 nan 0.000 0.452 243 A N 1.414 124.186 122.820 -0.080 0.000 1.930 243 A HA -0.038 4.283 4.320 0.002 0.000 0.217 243 A C 2.372 179.891 177.584 -0.109 0.000 1.175 243 A CA 1.513 53.507 52.037 -0.072 0.000 0.627 243 A CB -0.529 18.464 19.000 -0.012 0.000 0.815 243 A HN 0.283 nan 8.150 nan 0.000 0.443 244 A N -0.545 122.201 122.820 -0.123 0.000 1.898 244 A HA 0.019 4.341 4.320 0.002 0.000 0.216 244 A C 2.202 179.661 177.584 -0.209 0.000 1.181 244 A CA 1.723 53.681 52.037 -0.133 0.000 0.620 244 A CB -0.897 18.042 19.000 -0.101 0.000 0.819 244 A HN 0.370 nan 8.150 nan 0.000 0.442 245 V N 0.358 120.048 119.914 -0.372 0.000 2.427 245 V HA -0.254 3.868 4.120 0.002 0.000 0.248 245 V C 2.523 178.332 176.094 -0.475 0.000 1.051 245 V CA 2.315 64.328 62.300 -0.477 0.000 1.048 245 V CB -0.644 30.764 31.823 -0.692 0.000 0.666 245 V HN 0.688 nan 8.190 nan 0.000 0.456 246 K N 0.029 120.224 120.400 -0.343 0.000 2.026 246 K HA -0.220 4.101 4.320 0.002 0.000 0.208 246 K C 2.497 178.973 176.600 -0.207 0.000 1.048 246 K CA 1.891 58.018 56.287 -0.266 0.000 0.929 246 K CB -0.323 32.072 32.500 -0.173 0.000 0.713 246 K HN 0.409 nan 8.250 nan 0.000 0.439 247 S N 0.478 116.086 115.700 -0.153 0.000 2.368 247 S HA -0.085 4.386 4.470 0.002 0.000 0.224 247 S C 1.929 176.486 174.600 -0.072 0.000 1.029 247 S CA 1.126 59.272 58.200 -0.090 0.000 0.988 247 S CB -0.248 62.919 63.200 -0.056 0.000 0.838 247 S HN 0.363 nan 8.310 nan 0.000 0.462 248 I N 0.937 121.450 120.570 -0.094 0.000 2.315 248 I HA -0.141 4.031 4.170 0.002 0.000 0.248 248 I C 2.614 178.706 176.117 -0.042 0.000 1.117 248 I CA 1.095 62.403 61.300 0.013 0.000 1.404 248 I CB -0.267 37.796 38.000 0.105 0.000 1.071 248 I HN 0.262 nan 8.210 nan 0.000 0.419 249 K N 0.965 121.168 120.400 -0.327 0.000 2.026 249 K HA -0.154 4.168 4.320 0.002 0.000 0.208 249 K C 2.313 178.876 176.600 -0.062 0.000 1.048 249 K CA 1.564 57.666 56.287 -0.308 0.000 0.929 249 K CB -0.255 31.936 32.500 -0.515 0.000 0.713 249 K HN 0.300 nan 8.250 nan 0.000 0.439 250 A N 1.458 124.228 122.820 -0.083 0.000 1.877 250 A HA -0.146 4.175 4.320 0.002 0.000 0.216 250 A C 2.359 179.939 177.584 -0.006 0.000 1.186 250 A CA 1.955 53.970 52.037 -0.036 0.000 0.620 250 A CB -0.738 18.235 19.000 -0.045 0.000 0.822 250 A HN 0.357 nan 8.150 nan 0.000 0.443 251 A N -0.002 122.821 122.820 0.005 0.000 1.972 251 A HA -0.048 4.273 4.320 0.002 0.000 0.219 251 A C 2.227 179.805 177.584 -0.010 0.000 1.169 251 A CA 2.174 54.221 52.037 0.016 0.000 0.635 251 A CB -0.653 18.380 19.000 0.055 0.000 0.810 251 A HN 1.082 nan 8.150 nan 0.000 0.446 252 S N -0.440 115.265 115.700 0.008 0.000 2.568 252 S HA 0.072 4.544 4.470 0.002 0.000 0.232 252 S C 1.361 176.020 174.600 0.099 0.000 0.975 252 S CA 0.650 58.826 58.200 -0.041 0.000 0.949 252 S CB -0.426 62.685 63.200 -0.149 0.000 0.829 252 S HN 0.777 nan 8.310 nan 0.000 0.479 253 S N 0.862 116.609 115.700 0.078 0.000 2.520 253 S HA -0.135 4.336 4.470 0.002 0.000 0.249 253 S C 1.500 176.114 174.600 0.023 0.000 0.983 253 S CA 1.407 59.651 58.200 0.073 0.000 0.958 253 S CB -1.238 61.981 63.200 0.032 0.000 0.750 253 S HN 0.522 nan 8.310 nan 0.000 0.527 254 T N 1.225 115.776 114.554 -0.006 0.000 3.163 254 T HA 0.131 4.482 4.350 0.002 0.000 0.260 254 T C 0.017 174.680 174.700 -0.062 0.000 1.156 254 T CA 0.391 62.470 62.100 -0.035 0.000 1.072 254 T CB -0.270 68.569 68.868 -0.048 0.000 0.937 254 T HN 0.637 nan 8.240 nan 0.000 0.528 255 E N 0.772 120.923 120.200 -0.083 0.000 2.335 255 E HA 0.299 4.651 4.350 0.002 0.000 0.280 255 E C -1.269 175.100 176.600 -0.385 0.000 0.918 255 E CA -0.717 55.532 56.400 -0.252 0.000 0.765 255 E CB 2.100 31.612 29.700 -0.313 0.000 1.218 255 E HN 0.051 nan 8.360 nan 0.000 0.425 256 K N 2.755 122.918 120.400 -0.396 0.000 2.110 256 K HA 0.529 4.851 4.320 0.002 0.000 0.263 256 K C -1.307 174.987 176.600 -0.510 0.000 0.975 256 K CA -0.307 55.837 56.287 -0.238 0.000 0.895 256 K CB 0.636 33.089 32.500 -0.079 0.000 1.060 256 K HN 0.270 nan 8.250 nan 0.000 0.448 257 F N 2.505 122.493 119.950 0.063 0.000 2.563 257 F HA 0.376 4.905 4.527 0.002 0.000 0.316 257 F C -1.966 173.835 175.800 0.001 0.000 1.076 257 F CA -2.572 55.354 58.000 -0.122 0.000 0.921 257 F CB 1.165 39.890 39.000 -0.458 0.000 1.209 257 F HN 0.449 nan 8.300 nan 0.000 0.462 258 P HA -0.027 nan 4.420 nan 0.000 0.264 258 P C 0.570 178.012 177.300 0.237 0.000 1.183 258 P CA 0.293 63.478 63.100 0.141 0.000 0.763 258 P CB 0.649 32.402 31.700 0.087 0.000 0.807 259 D N 2.998 123.553 120.400 0.258 0.000 2.190 259 D HA -0.134 4.507 4.640 0.002 0.000 0.200 259 D C 1.974 178.450 176.300 0.294 0.000 0.992 259 D CA 1.743 55.949 54.000 0.344 0.000 0.854 259 D CB -0.248 40.697 40.800 0.240 0.000 0.936 259 D HN 0.550 nan 8.370 nan 0.000 0.462 260 G N -0.411 108.509 108.800 0.200 0.000 2.509 260 G HA2 -0.253 3.708 3.960 0.002 0.000 0.218 260 G HA3 -0.253 3.708 3.960 0.002 0.000 0.218 260 G C 1.383 176.369 174.900 0.144 0.000 1.124 260 G CA 0.224 45.420 45.100 0.160 0.000 0.776 260 G HN 0.302 nan 8.290 nan 0.000 0.547 261 F N 0.470 120.388 119.950 -0.052 0.000 2.134 261 F HA -0.005 4.523 4.527 0.002 0.000 0.299 261 F C 2.034 177.695 175.800 -0.232 0.000 1.097 261 F CA 0.928 58.795 58.000 -0.223 0.000 1.264 261 F CB -0.306 38.403 39.000 -0.486 0.000 1.001 261 F HN 0.231 nan 8.300 nan 0.000 0.479 262 W N 0.421 121.621 121.300 -0.167 0.000 2.825 262 W HA 0.051 4.712 4.660 0.002 0.000 0.243 262 W C 1.429 177.992 176.519 0.073 0.000 1.293 262 W CA 0.193 57.339 57.345 -0.332 0.000 1.403 262 W CB -0.302 29.053 29.460 -0.175 0.000 1.134 262 W HN 0.012 nan 8.180 nan 0.000 0.666 263 L N 0.085 121.458 121.223 0.249 0.000 2.640 263 L HA 0.357 4.698 4.340 0.002 0.000 0.230 263 L C 1.837 178.800 176.870 0.155 0.000 1.123 263 L CA 0.501 55.486 54.840 0.243 0.000 0.900 263 L CB -0.444 41.726 42.059 0.184 0.000 1.146 263 L HN 0.178 nan 8.230 nan 0.000 0.484 264 G N 0.331 109.194 108.800 0.106 0.000 2.162 264 G HA2 -0.300 3.661 3.960 0.002 0.000 0.260 264 G HA3 -0.300 3.661 3.960 0.002 0.000 0.260 264 G C 0.736 175.670 174.900 0.056 0.000 0.976 264 G CA 0.751 45.889 45.100 0.063 0.000 0.655 264 G HN 0.472 nan 8.290 nan 0.000 0.533 265 E N -0.206 120.034 120.200 0.067 0.000 2.030 265 E HA 0.065 4.416 4.350 0.002 0.000 0.189 265 E C 1.261 177.907 176.600 0.077 0.000 0.974 265 E CA 0.682 57.124 56.400 0.070 0.000 0.807 265 E CB 0.021 29.768 29.700 0.078 0.000 0.771 265 E HN 0.698 nan 8.360 nan 0.000 0.451 266 Q N 1.397 121.258 119.800 0.100 0.000 2.230 266 Q HA 0.402 4.744 4.340 0.002 0.000 0.253 266 Q C -0.410 175.699 176.000 0.181 0.000 0.919 266 Q CA -0.463 55.407 55.803 0.113 0.000 0.908 266 Q CB 1.644 30.447 28.738 0.108 0.000 1.245 266 Q HN 0.178 nan 8.270 nan 0.000 0.437 267 L N -0.861 120.438 121.223 0.128 0.000 2.343 267 L HA 0.788 5.130 4.340 0.002 0.000 0.275 267 L C -0.364 176.532 176.870 0.044 0.000 1.056 267 L CA -1.101 53.832 54.840 0.155 0.000 0.804 267 L CB 0.963 43.072 42.059 0.083 0.000 1.203 267 L HN 0.348 nan 8.230 nan 0.000 0.440 268 V N 2.270 122.174 119.914 -0.016 0.000 2.630 268 V HA 0.617 4.739 4.120 0.002 0.000 0.305 268 V C -0.402 175.466 176.094 -0.377 0.000 1.046 268 V CA -0.199 61.885 62.300 -0.360 0.000 0.934 268 V CB 1.568 32.943 31.823 -0.747 0.000 1.003 268 V HN 1.056 nan 8.190 nan 0.000 0.451 269 c N 5.380 123.642 118.600 -0.563 0.000 2.802 269 c HA 0.755 5.327 4.570 0.002 0.000 0.307 269 c C -1.000 172.752 174.090 -0.564 0.000 1.222 269 c CA -1.029 55.071 56.329 -0.381 0.000 1.580 269 c CB 1.649 44.037 42.510 -0.204 0.000 2.119 269 c HN 0.929 nan 8.230 nan 0.000 0.479 270 W N 0.655 121.968 121.300 0.021 0.000 3.083 270 W HA 0.413 5.075 4.660 0.003 0.000 0.333 270 W C -0.424 176.093 176.519 -0.003 0.000 1.217 270 W CA -0.463 56.884 57.345 0.004 0.000 1.170 270 W CB 1.302 30.765 29.460 0.006 0.000 1.437 270 W HN 0.738 nan 8.180 nan 0.000 0.557 271 Q N 1.750 121.686 119.800 0.226 0.000 2.300 271 Q HA 0.363 4.704 4.340 0.002 0.000 0.280 271 Q C 0.413 176.489 176.000 0.127 0.000 1.033 271 Q CA 0.113 55.990 55.803 0.124 0.000 0.903 271 Q CB 0.943 29.735 28.738 0.090 0.000 1.195 271 Q HN 0.435 nan 8.270 nan 0.000 0.386 272 A N 3.662 126.536 122.820 0.089 0.000 2.592 272 A HA 0.246 4.568 4.320 0.002 0.000 0.250 272 A C 1.254 178.889 177.584 0.085 0.000 1.017 272 A CA 0.917 53.004 52.037 0.084 0.000 0.794 272 A CB -1.046 17.985 19.000 0.053 0.000 0.917 272 A HN 1.506 nan 8.150 nan 0.000 0.515 273 G N 1.770 110.633 108.800 0.105 0.000 2.179 273 G HA2 -0.230 3.731 3.960 0.002 0.000 0.260 273 G HA3 -0.230 3.731 3.960 0.002 0.000 0.260 273 G C 0.774 175.709 174.900 0.059 0.000 0.977 273 G CA 1.222 46.378 45.100 0.094 0.000 0.641 273 G HN 2.238 nan 8.290 nan 0.000 0.533 274 T N -2.038 112.538 114.554 0.037 0.000 3.129 274 T HA 0.417 4.768 4.350 0.002 0.000 0.267 274 T C 0.803 175.368 174.700 -0.225 0.000 1.018 274 T CA 0.851 62.933 62.100 -0.031 0.000 0.903 274 T CB 0.402 69.287 68.868 0.029 0.000 1.067 274 T HN 0.344 nan 8.240 nan 0.000 0.549 275 T N 6.098 120.450 114.554 -0.336 0.000 2.831 275 T HA 0.166 4.517 4.350 0.002 0.000 0.291 275 T C -2.104 171.992 174.700 -1.007 0.000 0.981 275 T CA -0.548 60.983 62.100 -0.950 0.000 1.174 275 T CB 0.681 68.827 68.868 -1.203 0.000 0.929 275 T HN 0.254 nan 8.240 nan 0.000 0.532 276 P HA 0.098 nan 4.420 nan 0.000 0.226 276 P C 0.300 177.426 177.300 -0.291 0.000 1.783 276 P CA -0.337 62.445 63.100 -0.530 0.000 0.980 276 P CB -0.317 31.110 31.700 -0.455 0.000 1.967 277 W N 2.189 123.419 121.300 -0.116 0.000 2.308 277 W HA -0.298 4.363 4.660 0.002 0.000 0.301 277 W C 2.138 178.706 176.519 0.081 0.000 1.220 277 W CA 1.473 58.819 57.345 0.003 0.000 1.240 277 W CB -1.419 28.016 29.460 -0.041 0.000 1.142 277 W HN 0.315 nan 8.180 nan 0.000 0.521 278 N N 1.652 120.483 118.700 0.219 0.000 2.272 278 N HA -0.218 4.523 4.740 0.002 0.000 0.185 278 N C 1.466 177.010 175.510 0.057 0.000 1.014 278 N CA 2.049 55.168 53.050 0.114 0.000 0.870 278 N CB -1.099 37.398 38.487 0.017 0.000 0.975 278 N HN 0.406 nan 8.380 nan 0.000 0.433 279 I N -4.330 116.221 120.570 -0.032 0.000 3.428 279 I HA 0.241 4.412 4.170 0.002 0.000 0.286 279 I C -0.536 175.463 176.117 -0.196 0.000 1.287 279 I CA -0.192 61.016 61.300 -0.154 0.000 1.396 279 I CB -0.268 37.566 38.000 -0.277 0.000 1.062 279 I HN -0.147 nan 8.210 nan 0.000 0.471 280 F N 4.227 124.275 119.950 0.163 0.000 2.408 280 F HA 0.557 5.085 4.527 0.002 0.000 0.344 280 F C -2.003 173.951 175.800 0.256 0.000 1.112 280 F CA -2.815 55.341 58.000 0.260 0.000 1.096 280 F CB 0.738 39.902 39.000 0.275 0.000 1.129 280 F HN -0.117 nan 8.300 nan 0.000 0.486 281 P HA 0.240 nan 4.420 nan 0.000 0.276 281 P C -0.884 176.635 177.300 0.365 0.000 1.252 281 P CA -0.308 62.981 63.100 0.315 0.000 0.802 281 P CB 1.692 33.524 31.700 0.219 0.000 1.035 282 V N -0.877 119.180 119.914 0.238 0.000 2.644 282 V HA 0.506 4.627 4.120 0.002 0.000 0.295 282 V C 0.148 176.340 176.094 0.162 0.000 1.053 282 V CA -0.695 61.736 62.300 0.219 0.000 0.987 282 V CB 0.560 32.466 31.823 0.137 0.000 1.006 282 V HN 0.290 nan 8.190 nan 0.000 0.472 283 I N 3.253 123.912 120.570 0.149 0.000 2.378 283 I HA 0.426 4.598 4.170 0.002 0.000 0.291 283 I C 0.119 176.229 176.117 -0.013 0.000 0.992 283 I CA -0.084 61.242 61.300 0.044 0.000 1.154 283 I CB 1.879 39.878 38.000 -0.001 0.000 1.315 283 I HN 0.683 nan 8.210 nan 0.000 0.448 284 S N 7.291 122.953 115.700 -0.063 0.000 2.438 284 S HA 0.573 5.044 4.470 0.002 0.000 0.316 284 S C -0.351 174.119 174.600 -0.216 0.000 1.084 284 S CA -0.581 57.510 58.200 -0.182 0.000 1.107 284 S CB 0.830 63.909 63.200 -0.203 0.000 0.981 284 S HN 0.351 nan 8.310 nan 0.000 0.466 285 L N 4.130 125.151 121.223 -0.336 0.000 2.280 285 L HA 0.473 4.814 4.340 0.002 0.000 0.287 285 L C -1.192 175.380 176.870 -0.495 0.000 1.023 285 L CA -0.762 53.877 54.840 -0.336 0.000 0.819 285 L CB 0.515 42.373 42.059 -0.335 0.000 1.212 285 L HN 0.589 nan 8.230 nan 0.000 0.420 286 Y N 3.993 124.001 120.300 -0.488 0.000 2.327 286 Y HA 0.451 5.002 4.550 0.002 0.000 0.336 286 Y C 0.138 175.704 175.900 -0.556 0.000 1.035 286 Y CA -0.381 57.386 58.100 -0.554 0.000 1.165 286 Y CB 1.044 39.217 38.460 -0.478 0.000 1.181 286 Y HN 0.372 nan 8.280 nan 0.000 0.494 287 L N 4.502 125.297 121.223 -0.713 0.000 2.317 287 L HA 0.452 4.794 4.340 0.002 0.000 0.281 287 L C 0.129 176.715 176.870 -0.473 0.000 1.024 287 L CA -0.919 53.521 54.840 -0.666 0.000 0.810 287 L CB 1.540 43.003 42.059 -0.994 0.000 1.240 287 L HN 0.626 nan 8.230 nan 0.000 0.427 288 M N 1.948 121.444 119.600 -0.174 0.000 2.252 288 M HA 0.176 4.658 4.480 0.002 0.000 0.348 288 M C 0.572 176.929 176.300 0.096 0.000 1.334 288 M CA 0.223 55.513 55.300 -0.017 0.000 1.071 288 M CB 0.624 33.245 32.600 0.035 0.000 1.763 288 M HN 0.699 nan 8.290 nan 0.000 0.452 289 G N 3.452 112.363 108.800 0.185 0.000 2.537 289 G HA2 0.157 4.119 3.960 0.002 0.000 0.273 289 G HA3 0.157 4.119 3.960 0.002 0.000 0.273 289 G C 0.207 175.252 174.900 0.241 0.000 1.189 289 G CA -0.488 44.809 45.100 0.329 0.000 0.881 289 G HN 0.932 nan 8.290 nan 0.000 0.535 290 E N -1.268 119.082 120.200 0.250 0.000 2.160 290 E HA -0.080 4.271 4.350 0.002 0.000 0.195 290 E C 0.357 177.035 176.600 0.130 0.000 0.991 290 E CA 0.730 57.228 56.400 0.164 0.000 0.810 290 E CB 0.070 29.849 29.700 0.131 0.000 0.742 290 E HN 0.111 nan 8.360 nan 0.000 0.466 291 V N 1.171 121.176 119.914 0.150 0.000 2.540 291 V HA 0.016 4.138 4.120 0.002 0.000 0.302 291 V C 1.077 177.257 176.094 0.144 0.000 1.035 291 V CA -0.224 62.149 62.300 0.122 0.000 0.873 291 V CB 1.671 33.561 31.823 0.111 0.000 0.992 291 V HN 0.188 nan 8.190 nan 0.000 0.428 292 T N -0.283 114.339 114.554 0.114 0.000 3.155 292 T HA -0.085 4.267 4.350 0.002 0.000 0.264 292 T C 0.877 175.651 174.700 0.124 0.000 1.160 292 T CA 1.104 63.272 62.100 0.113 0.000 1.075 292 T CB -0.517 68.400 68.868 0.081 0.000 0.921 292 T HN 0.733 nan 8.240 nan 0.000 0.533 293 N N 0.385 119.163 118.700 0.131 0.000 2.234 293 N HA 0.081 4.823 4.740 0.002 0.000 0.227 293 N C 0.510 176.126 175.510 0.178 0.000 1.151 293 N CA -0.439 52.689 53.050 0.130 0.000 0.865 293 N CB 0.140 38.682 38.487 0.092 0.000 1.066 293 N HN 0.515 nan 8.380 nan 0.000 0.515 294 Q N -0.125 119.820 119.800 0.240 0.000 2.115 294 Q HA 0.305 4.647 4.340 0.002 0.000 0.249 294 Q C -0.536 175.748 176.000 0.474 0.000 0.830 294 Q CA -0.258 55.772 55.803 0.379 0.000 1.104 294 Q CB 0.929 29.881 28.738 0.357 0.000 1.207 294 Q HN 0.126 nan 8.270 nan 0.000 0.464 295 S N 0.989 116.895 115.700 0.344 0.000 2.617 295 S HA 0.569 5.040 4.470 0.002 0.000 0.259 295 S C -0.218 174.583 174.600 0.335 0.000 1.301 295 S CA -0.196 58.186 58.200 0.304 0.000 0.984 295 S CB 0.342 63.637 63.200 0.159 0.000 0.954 295 S HN 0.371 nan 8.310 nan 0.000 0.572 296 F N -1.483 118.449 119.950 -0.030 0.000 2.741 296 F HA 0.746 5.275 4.527 0.002 0.000 0.313 296 F C -0.834 174.685 175.800 -0.467 0.000 1.153 296 F CA -1.521 56.318 58.000 -0.267 0.000 0.931 296 F CB 1.222 39.859 39.000 -0.604 0.000 1.335 296 F HN 0.563 nan 8.300 nan 0.000 0.460 297 R N 1.890 122.048 120.500 -0.570 0.000 2.750 297 R HA 0.863 5.204 4.340 0.002 0.000 0.281 297 R C -1.474 174.512 176.300 -0.525 0.000 0.972 297 R CA -0.949 54.592 56.100 -0.933 0.000 0.912 297 R CB 2.616 31.912 30.300 -1.674 0.000 1.187 297 R HN 0.970 nan 8.270 nan 0.000 0.464 298 I N -0.528 119.700 120.570 -0.571 0.000 2.433 298 I HA 0.476 4.647 4.170 0.002 0.000 0.292 298 I C -0.526 175.438 176.117 -0.254 0.000 1.001 298 I CA -0.817 60.211 61.300 -0.454 0.000 1.119 298 I CB 2.310 39.765 38.000 -0.907 0.000 1.289 298 I HN 0.771 nan 8.210 nan 0.000 0.438 299 T N 4.564 119.122 114.554 0.007 0.000 2.794 299 T HA 0.635 4.987 4.350 0.002 0.000 0.280 299 T C -0.236 174.584 174.700 0.200 0.000 0.987 299 T CA -0.693 61.436 62.100 0.047 0.000 0.993 299 T CB 1.510 70.397 68.868 0.031 0.000 0.939 299 T HN 0.440 nan 8.240 nan 0.000 0.449 300 I N 4.086 124.750 120.570 0.158 0.000 2.354 300 I HA 0.377 4.549 4.170 0.002 0.000 0.292 300 I C 0.286 176.522 176.117 0.197 0.000 0.989 300 I CA -1.263 60.162 61.300 0.209 0.000 1.188 300 I CB 0.967 39.103 38.000 0.226 0.000 1.342 300 I HN 0.684 nan 8.210 nan 0.000 0.457 301 L N 7.650 128.927 121.223 0.090 0.000 2.399 301 L HA 0.370 4.711 4.340 0.002 0.000 0.265 301 L C -1.009 175.730 176.870 -0.218 0.000 1.089 301 L CA -1.492 53.342 54.840 -0.010 0.000 0.802 301 L CB 0.975 42.968 42.059 -0.110 0.000 1.180 301 L HN 0.328 nan 8.230 nan 0.000 0.454 302 P HA -0.167 nan 4.420 nan 0.000 0.222 302 P C 0.849 177.776 177.300 -0.622 0.000 1.147 302 P CA 1.105 63.631 63.100 -0.957 0.000 0.790 302 P CB 0.299 31.829 31.700 -0.284 0.000 0.780 303 Q N -0.352 119.080 119.800 -0.614 0.000 2.364 303 Q HA -0.121 4.221 4.340 0.002 0.000 0.209 303 Q C 2.310 178.146 176.000 -0.273 0.000 0.977 303 Q CA 1.352 56.752 55.803 -0.672 0.000 0.885 303 Q CB -0.508 27.752 28.738 -0.797 0.000 0.941 303 Q HN 0.465 nan 8.270 nan 0.000 0.464 304 Q N -1.489 118.177 119.800 -0.222 0.000 2.226 304 Q HA -0.036 4.305 4.340 0.002 0.000 0.199 304 Q C 1.018 177.041 176.000 0.037 0.000 0.945 304 Q CA 0.785 56.561 55.803 -0.045 0.000 0.861 304 Q CB 0.220 28.975 28.738 0.028 0.000 0.953 304 Q HN 0.667 nan 8.270 nan 0.000 0.490 305 Y N -1.418 118.898 120.300 0.027 0.000 2.466 305 Y HA 0.367 4.919 4.550 0.003 0.000 0.272 305 Y C 0.136 176.044 175.900 0.013 0.000 1.169 305 Y CA -0.125 57.969 58.100 -0.011 0.000 1.285 305 Y CB 0.043 38.478 38.460 -0.042 0.000 1.078 305 Y HN -0.154 nan 8.280 nan 0.000 0.523 306 L N 3.010 124.243 121.223 0.018 0.000 2.387 306 L HA 0.411 4.752 4.340 0.002 0.000 0.259 306 L C 0.013 177.045 176.870 0.269 0.000 1.050 306 L CA -0.539 54.380 54.840 0.132 0.000 0.922 306 L CB 0.848 42.857 42.059 -0.084 0.000 1.280 306 L HN 0.117 nan 8.230 nan 0.000 0.449 307 R N 3.695 124.350 120.500 0.259 0.000 2.442 307 R HA 0.263 4.604 4.340 0.002 0.000 0.291 307 R C -2.364 174.127 176.300 0.319 0.000 1.069 307 R CA -1.263 54.985 56.100 0.247 0.000 1.022 307 R CB 0.838 31.229 30.300 0.152 0.000 0.976 307 R HN 0.160 nan 8.270 nan 0.000 0.443 308 P HA 0.015 nan 4.420 nan 0.000 0.271 308 P C -1.338 175.971 177.300 0.014 0.000 1.216 308 P CA -0.203 62.955 63.100 0.097 0.000 0.771 308 P CB 1.051 32.813 31.700 0.105 0.000 0.864 309 V N -0.104 119.767 119.914 -0.072 0.000 2.808 309 V HA 0.532 4.653 4.120 0.002 0.000 0.308 309 V C -0.324 175.724 176.094 -0.076 0.000 1.099 309 V CA -1.448 60.827 62.300 -0.042 0.000 0.920 309 V CB 1.832 33.653 31.823 -0.003 0.000 1.014 309 V HN 0.291 nan 8.190 nan 0.000 0.425 310 E N 2.597 122.767 120.200 -0.050 0.000 2.502 310 E HA 0.030 4.382 4.350 0.002 0.000 0.261 310 E C -0.022 176.548 176.600 -0.051 0.000 0.974 310 E CA 0.391 56.761 56.400 -0.050 0.000 0.936 310 E CB 0.595 30.275 29.700 -0.033 0.000 0.926 310 E HN 0.893 nan 8.360 nan 0.000 0.459 311 D N 3.650 124.016 120.400 -0.056 0.000 2.451 311 D HA -0.061 4.580 4.640 0.002 0.000 0.254 311 D C 0.722 177.000 176.300 -0.037 0.000 1.204 311 D CA 0.049 54.018 54.000 -0.052 0.000 0.896 311 D CB 0.716 41.487 40.800 -0.048 0.000 1.136 311 D HN 0.315 nan 8.370 nan 0.000 0.499 312 V N 3.572 123.465 119.914 -0.034 0.000 2.469 312 V HA -0.144 3.978 4.120 0.002 0.000 0.251 312 V C 1.327 177.408 176.094 -0.023 0.000 1.064 312 V CA 1.822 64.108 62.300 -0.024 0.000 1.066 312 V CB -0.990 30.821 31.823 -0.020 0.000 0.667 312 V HN 0.690 nan 8.190 nan 0.000 0.461 313 A N -0.690 122.114 122.820 -0.027 0.000 2.269 313 A HA 0.500 4.822 4.320 0.002 0.000 0.319 313 A C 0.555 178.126 177.584 -0.022 0.000 1.110 313 A CA -0.226 51.797 52.037 -0.024 0.000 0.847 313 A CB 0.303 19.286 19.000 -0.027 0.000 1.161 313 A HN 0.248 nan 8.150 nan 0.000 0.497 314 T N 2.566 117.110 114.554 -0.018 0.000 3.859 314 T HA 0.413 4.764 4.350 0.002 0.000 0.251 314 T C -0.181 174.510 174.700 -0.015 0.000 1.079 314 T CA 0.630 62.721 62.100 -0.015 0.000 1.151 314 T CB -1.058 67.802 68.868 -0.012 0.000 1.173 314 T HN 0.554 nan 8.240 nan 0.000 0.885 315 S N 1.771 117.461 115.700 -0.017 0.000 2.570 315 S HA 0.259 4.730 4.470 0.002 0.000 0.270 315 S C -0.387 174.205 174.600 -0.013 0.000 1.149 315 S CA -1.259 56.933 58.200 -0.014 0.000 0.837 315 S CB 1.686 64.876 63.200 -0.018 0.000 1.124 315 S HN 0.717 nan 8.310 nan 0.000 0.465 316 Q N 0.610 120.406 119.800 -0.006 0.000 3.150 316 Q HA 0.443 4.785 4.340 0.002 0.000 0.297 316 Q C -1.298 174.706 176.000 0.006 0.000 1.382 316 Q CA -0.286 55.517 55.803 -0.001 0.000 1.059 316 Q CB -0.660 28.081 28.738 0.005 0.000 1.559 316 Q HN 0.359 nan 8.270 nan 0.000 0.548 317 D N 0.791 121.187 120.400 -0.005 0.000 2.340 317 D HA 0.291 4.932 4.640 0.002 0.000 0.240 317 D C -1.050 175.240 176.300 -0.017 0.000 1.001 317 D CA -0.528 53.475 54.000 0.006 0.000 0.888 317 D CB 1.354 42.148 40.800 -0.010 0.000 1.310 317 D HN 0.149 nan 8.370 nan 0.000 0.474 318 D N 0.728 121.140 120.400 0.021 0.000 2.313 318 D HA 0.289 4.931 4.640 0.002 0.000 0.239 318 D C -0.631 175.557 176.300 -0.187 0.000 1.142 318 D CA -0.142 53.811 54.000 -0.078 0.000 0.847 318 D CB 0.546 41.418 40.800 0.121 0.000 1.082 318 D HN 0.203 nan 8.370 nan 0.000 0.480 319 c N 2.925 121.275 118.600 -0.415 0.000 2.493 319 c HA 0.654 5.225 4.570 0.002 0.000 0.326 319 c C -0.596 173.186 174.090 -0.514 0.000 1.200 319 c CA -0.744 55.399 56.329 -0.310 0.000 1.739 319 c CB 0.029 42.446 42.510 -0.156 0.000 2.300 319 c HN 0.527 nan 8.230 nan 0.000 0.500 320 Y N -0.032 120.330 120.300 0.105 0.000 2.588 320 Y HA 0.564 5.115 4.550 0.002 0.000 0.343 320 Y C -0.016 176.010 175.900 0.210 0.000 1.065 320 Y CA -0.963 57.237 58.100 0.168 0.000 1.038 320 Y CB 1.280 39.877 38.460 0.228 0.000 1.297 320 Y HN 0.433 nan 8.280 nan 0.000 0.467 321 K N 1.313 121.927 120.400 0.357 0.000 2.270 321 K HA 0.365 4.686 4.320 0.002 0.000 0.255 321 K C -1.498 175.235 176.600 0.223 0.000 0.936 321 K CA -0.937 55.504 56.287 0.257 0.000 0.809 321 K CB 1.777 34.363 32.500 0.145 0.000 1.131 321 K HN 0.552 nan 8.250 nan 0.000 0.427 322 F N 2.393 122.218 119.950 -0.207 0.000 2.519 322 F HA 0.113 4.641 4.527 0.002 0.000 0.375 322 F C 0.443 176.213 175.800 -0.051 0.000 1.084 322 F CA -0.394 57.436 58.000 -0.283 0.000 1.147 322 F CB 0.414 38.898 39.000 -0.859 0.000 1.088 322 F HN 0.600 nan 8.300 nan 0.000 0.555 323 A N 8.157 130.842 122.820 -0.225 0.000 2.797 323 A HA 0.424 4.745 4.320 0.002 0.000 0.287 323 A C -0.025 177.374 177.584 -0.307 0.000 1.369 323 A CA -0.256 51.675 52.037 -0.178 0.000 0.968 323 A CB -1.082 17.911 19.000 -0.012 0.000 1.069 323 A HN 0.620 nan 8.150 nan 0.000 0.571 324 I N 1.233 121.407 120.570 -0.660 0.000 2.447 324 I HA 0.350 4.522 4.170 0.002 0.000 0.287 324 I C -0.151 175.900 176.117 -0.110 0.000 1.023 324 I CA -0.330 60.709 61.300 -0.434 0.000 1.083 324 I CB 2.253 39.876 38.000 -0.628 0.000 1.245 324 I HN 0.322 nan 8.210 nan 0.000 0.434 325 S N 4.279 119.955 115.700 -0.041 0.000 2.667 325 S HA 0.490 4.962 4.470 0.002 0.000 0.292 325 S C -0.815 173.485 174.600 -0.499 0.000 1.126 325 S CA -0.913 57.173 58.200 -0.190 0.000 0.881 325 S CB 2.032 65.140 63.200 -0.152 0.000 1.132 325 S HN 0.643 nan 8.310 nan 0.000 0.492 326 Q N 0.572 119.788 119.800 -0.973 0.000 2.288 326 Q HA 0.529 4.871 4.340 0.002 0.000 0.254 326 Q C -0.626 175.177 176.000 -0.327 0.000 0.932 326 Q CA -0.216 55.097 55.803 -0.815 0.000 0.902 326 Q CB 0.951 29.149 28.738 -0.899 0.000 1.203 326 Q HN 0.737 nan 8.270 nan 0.000 0.415 327 S N 1.218 116.804 115.700 -0.189 0.000 2.566 327 S HA 0.444 4.915 4.470 0.002 0.000 0.298 327 S C -0.090 174.450 174.600 -0.100 0.000 1.083 327 S CA -0.199 57.927 58.200 -0.124 0.000 0.978 327 S CB 1.587 64.726 63.200 -0.102 0.000 1.073 327 S HN 0.722 nan 8.310 nan 0.000 0.491 328 S N 0.707 116.346 115.700 -0.101 0.000 2.629 328 S HA 0.150 4.622 4.470 0.002 0.000 0.236 328 S C 0.638 175.143 174.600 -0.158 0.000 1.010 328 S CA 0.335 58.473 58.200 -0.105 0.000 0.981 328 S CB -0.084 63.076 63.200 -0.068 0.000 0.919 328 S HN 0.881 nan 8.310 nan 0.000 0.514 329 T N -1.664 112.793 114.554 -0.162 0.000 3.339 329 T HA 0.631 4.982 4.350 0.002 0.000 0.292 329 T C 0.789 175.355 174.700 -0.224 0.000 1.012 329 T CA 0.035 62.021 62.100 -0.191 0.000 0.937 329 T CB 0.068 68.848 68.868 -0.146 0.000 1.164 329 T HN 1.282 nan 8.240 nan 0.000 0.509 330 G N 0.997 109.665 108.800 -0.222 0.000 2.655 330 G HA2 -0.012 3.949 3.960 0.002 0.000 0.680 330 G HA3 -0.012 3.949 3.960 0.002 0.000 0.680 330 G C -0.491 174.344 174.900 -0.108 0.000 1.302 330 G CA -0.679 44.316 45.100 -0.175 0.000 0.872 330 G HN 0.459 nan 8.290 nan 0.000 0.540 331 T N 0.086 114.604 114.554 -0.060 0.000 2.884 331 T HA 0.490 4.841 4.350 0.002 0.000 0.298 331 T C 0.354 175.017 174.700 -0.061 0.000 0.998 331 T CA 0.147 62.227 62.100 -0.033 0.000 1.124 331 T CB 1.277 70.148 68.868 0.006 0.000 0.931 331 T HN 1.121 nan 8.240 nan 0.000 0.531 332 V N 5.163 125.048 119.914 -0.049 0.000 2.409 332 V HA 0.313 4.435 4.120 0.002 0.000 0.290 332 V C -0.012 176.080 176.094 -0.004 0.000 1.017 332 V CA -0.669 61.605 62.300 -0.042 0.000 0.841 332 V CB 1.396 33.188 31.823 -0.051 0.000 1.003 332 V HN 0.902 nan 8.190 nan 0.000 0.426 333 M N 4.603 124.216 119.600 0.022 0.000 2.497 333 M HA 0.355 4.837 4.480 0.002 0.000 0.336 333 M C 1.033 177.380 176.300 0.077 0.000 1.378 333 M CA 0.185 55.513 55.300 0.047 0.000 1.375 333 M CB 0.430 33.067 32.600 0.061 0.000 1.337 333 M HN 0.819 nan 8.290 nan 0.000 0.461 334 G N 0.943 109.782 108.800 0.064 0.000 2.516 334 G HA2 0.426 4.388 3.960 0.002 0.000 0.276 334 G HA3 0.426 4.388 3.960 0.002 0.000 0.276 334 G C 0.907 175.868 174.900 0.102 0.000 1.390 334 G CA 0.039 45.185 45.100 0.076 0.000 1.050 334 G HN 0.733 nan 8.290 nan 0.000 0.519 335 A N -1.099 121.786 122.820 0.108 0.000 1.908 335 A HA -0.065 4.256 4.320 0.002 0.000 0.218 335 A C 2.584 180.253 177.584 0.142 0.000 1.181 335 A CA 3.033 55.151 52.037 0.134 0.000 0.627 335 A CB -1.005 18.119 19.000 0.206 0.000 0.818 335 A HN 1.348 nan 8.150 nan 0.000 0.445 336 V N -2.349 117.642 119.914 0.129 0.000 2.720 336 V HA -0.156 3.965 4.120 0.002 0.000 0.256 336 V C 2.014 178.197 176.094 0.149 0.000 1.082 336 V CA 1.608 63.985 62.300 0.128 0.000 1.101 336 V CB -0.817 31.073 31.823 0.111 0.000 0.693 336 V HN 0.436 nan 8.190 nan 0.000 0.479 337 I N -0.214 120.451 120.570 0.159 0.000 2.339 337 I HA -0.019 4.152 4.170 0.002 0.000 0.245 337 I C 2.618 178.934 176.117 0.331 0.000 1.096 337 I CA 1.682 63.109 61.300 0.212 0.000 1.408 337 I CB -0.702 37.381 38.000 0.139 0.000 1.092 337 I HN 0.328 nan 8.210 nan 0.000 0.423 338 M N 0.240 119.991 119.600 0.252 0.000 2.296 338 M HA -0.116 4.366 4.480 0.002 0.000 0.265 338 M C 0.499 176.928 176.300 0.216 0.000 1.064 338 M CA 0.921 56.380 55.300 0.265 0.000 1.109 338 M CB -0.364 32.313 32.600 0.129 0.000 1.396 338 M HN 0.117 nan 8.290 nan 0.000 0.430 339 E N 0.353 120.630 120.200 0.127 0.000 2.414 339 E HA 0.125 4.476 4.350 0.002 0.000 0.263 339 E C 0.990 177.546 176.600 -0.075 0.000 1.000 339 E CA 0.507 56.926 56.400 0.032 0.000 0.914 339 E CB 0.272 30.014 29.700 0.069 0.000 0.948 339 E HN 0.495 nan 8.360 nan 0.000 0.444 340 G N 2.646 111.348 108.800 -0.163 0.000 2.179 340 G HA2 -0.295 3.666 3.960 0.002 0.000 0.260 340 G HA3 -0.295 3.666 3.960 0.002 0.000 0.260 340 G C -0.162 174.405 174.900 -0.555 0.000 0.977 340 G CA -0.161 44.727 45.100 -0.353 0.000 0.641 340 G HN 0.442 nan 8.290 nan 0.000 0.533 341 F N -1.094 118.891 119.950 0.058 0.000 2.577 341 F HA 0.652 5.181 4.527 0.002 0.000 0.318 341 F C -0.162 175.686 175.800 0.079 0.000 1.065 341 F CA -1.569 56.489 58.000 0.095 0.000 0.929 341 F CB 1.571 40.675 39.000 0.174 0.000 1.237 341 F HN 0.004 nan 8.300 nan 0.000 0.468 342 Y N 2.878 123.235 120.300 0.096 0.000 2.367 342 Y HA 0.626 5.178 4.550 0.003 0.000 0.342 342 Y C -0.998 174.754 175.900 -0.246 0.000 0.979 342 Y CA -1.411 56.638 58.100 -0.084 0.000 1.161 342 Y CB 0.834 39.226 38.460 -0.113 0.000 1.155 342 Y HN 0.264 nan 8.280 nan 0.000 0.503 343 V N 7.424 126.999 119.914 -0.565 0.000 2.384 343 V HA 0.358 4.480 4.120 0.002 0.000 0.287 343 V C -0.574 174.936 176.094 -0.973 0.000 1.020 343 V CA -1.006 60.763 62.300 -0.886 0.000 0.850 343 V CB 1.284 32.647 31.823 -0.768 0.000 0.987 343 V HN 0.536 nan 8.190 nan 0.000 0.436 344 V N 5.652 124.940 119.914 -1.043 0.000 2.350 344 V HA 0.403 4.524 4.120 0.002 0.000 0.276 344 V C -0.359 175.222 176.094 -0.854 0.000 1.028 344 V CA -0.264 61.553 62.300 -0.804 0.000 0.860 344 V CB 1.037 32.512 31.823 -0.580 0.000 0.990 344 V HN 0.714 nan 8.190 nan 0.000 0.453 345 F N 2.889 122.321 119.950 -0.864 0.000 2.425 345 F HA 0.280 4.808 4.527 0.002 0.000 0.354 345 F C 0.807 176.245 175.800 -0.604 0.000 1.162 345 F CA -0.444 56.980 58.000 -0.960 0.000 1.250 345 F CB 0.461 38.310 39.000 -1.917 0.000 1.579 345 F HN 0.433 nan 8.300 nan 0.000 0.589 346 D N 2.783 123.059 120.400 -0.207 0.000 2.558 346 D HA 0.101 4.742 4.640 0.002 0.000 0.221 346 D C 1.426 177.752 176.300 0.042 0.000 1.143 346 D CA 0.101 54.062 54.000 -0.065 0.000 1.010 346 D CB 0.244 41.016 40.800 -0.047 0.000 1.068 346 D HN 0.427 nan 8.370 nan 0.000 0.511 347 R N 1.539 122.104 120.500 0.108 0.000 2.081 347 R HA -0.121 4.221 4.340 0.002 0.000 0.235 347 R C 2.151 178.565 176.300 0.191 0.000 1.131 347 R CA 1.478 57.732 56.100 0.256 0.000 0.960 347 R CB -0.125 30.369 30.300 0.323 0.000 0.856 347 R HN 0.352 nan 8.270 nan 0.000 0.436 348 A N 1.240 124.142 122.820 0.137 0.000 1.948 348 A HA -0.174 4.147 4.320 0.002 0.000 0.220 348 A C 1.764 179.380 177.584 0.053 0.000 1.177 348 A CA 1.424 53.519 52.037 0.097 0.000 0.636 348 A CB -0.248 18.798 19.000 0.076 0.000 0.815 348 A HN 0.242 nan 8.150 nan 0.000 0.449 349 R N -1.681 118.832 120.500 0.021 0.000 2.468 349 R HA 0.210 4.551 4.340 0.002 0.000 0.280 349 R C -0.062 176.242 176.300 0.007 0.000 0.963 349 R CA 0.152 56.241 56.100 -0.018 0.000 1.083 349 R CB 0.093 30.332 30.300 -0.102 0.000 1.200 349 R HN 0.480 nan 8.270 nan 0.000 0.541 350 K N 2.036 122.475 120.400 0.066 0.000 3.278 350 K HA -0.237 4.084 4.320 0.002 0.000 0.270 350 K C -1.022 175.638 176.600 0.101 0.000 0.955 350 K CA 0.841 57.188 56.287 0.101 0.000 0.723 350 K CB -0.643 31.895 32.500 0.063 0.000 1.382 350 K HN 0.453 nan 8.250 nan 0.000 0.461 351 R N -0.336 120.223 120.500 0.098 0.000 2.734 351 R HA 0.635 4.977 4.340 0.002 0.000 0.271 351 R C -0.908 175.450 176.300 0.096 0.000 1.021 351 R CA -1.183 54.990 56.100 0.121 0.000 0.893 351 R CB 1.117 31.471 30.300 0.090 0.000 1.244 351 R HN 0.067 nan 8.270 nan 0.000 0.464 352 I N 0.908 121.539 120.570 0.101 0.000 2.436 352 I HA 0.460 4.631 4.170 0.002 0.000 0.289 352 I C -0.025 175.992 176.117 -0.165 0.000 1.010 352 I CA -0.933 60.255 61.300 -0.187 0.000 1.098 352 I CB 2.313 40.125 38.000 -0.313 0.000 1.266 352 I HN 0.872 nan 8.210 nan 0.000 0.434 353 G N 5.202 113.678 108.800 -0.540 0.000 2.389 353 G HA2 0.720 4.681 3.960 0.002 0.000 0.328 353 G HA3 0.720 4.681 3.960 0.002 0.000 0.328 353 G C -1.349 173.038 174.900 -0.854 0.000 1.133 353 G CA -0.229 44.307 45.100 -0.940 0.000 0.891 353 G HN 0.329 nan 8.290 nan 0.000 0.485 354 F N 0.500 120.097 119.950 -0.587 0.000 2.540 354 F HA 0.727 5.255 4.527 0.002 0.000 0.317 354 F C 0.413 176.045 175.800 -0.280 0.000 1.104 354 F CA -0.494 57.283 58.000 -0.371 0.000 0.913 354 F CB 2.726 41.578 39.000 -0.245 0.000 1.170 354 F HN 0.717 nan 8.300 nan 0.000 0.450 355 A N 1.704 124.556 122.820 0.053 0.000 2.556 355 A HA 0.755 5.077 4.320 0.002 0.000 0.294 355 A C -1.475 176.318 177.584 0.348 0.000 1.091 355 A CA -0.827 51.292 52.037 0.136 0.000 0.704 355 A CB 1.217 20.155 19.000 -0.103 0.000 1.300 355 A HN 0.446 nan 8.150 nan 0.000 0.406 356 V N 1.783 121.888 119.914 0.317 0.000 2.529 356 V HA 0.255 4.376 4.120 0.002 0.000 0.292 356 V C 1.190 177.368 176.094 0.139 0.000 1.028 356 V CA 0.474 62.900 62.300 0.209 0.000 1.074 356 V CB 1.132 33.002 31.823 0.077 0.000 0.958 356 V HN 0.948 nan 8.190 nan 0.000 0.481 357 S N 4.256 119.988 115.700 0.052 0.000 2.592 357 S HA 0.396 4.867 4.470 0.002 0.000 0.271 357 S C 1.375 175.950 174.600 -0.041 0.000 1.326 357 S CA -0.054 58.154 58.200 0.012 0.000 1.024 357 S CB 1.403 64.572 63.200 -0.052 0.000 0.921 357 S HN 0.963 nan 8.310 nan 0.000 0.527 358 A N 2.486 125.256 122.820 -0.084 0.000 2.019 358 A HA -0.058 4.263 4.320 0.002 0.000 0.219 358 A C 1.729 179.279 177.584 -0.057 0.000 1.164 358 A CA 1.392 53.385 52.037 -0.073 0.000 0.644 358 A CB -1.205 17.723 19.000 -0.120 0.000 0.805 358 A HN 1.268 nan 8.150 nan 0.000 0.449 359 c N 0.852 119.299 118.600 -0.255 0.000 2.565 359 c HA 0.526 5.098 4.570 0.002 0.000 0.451 359 c C 0.666 174.501 174.090 -0.425 0.000 1.301 359 c CA -1.013 54.914 56.329 -0.670 0.000 1.638 359 c CB -2.369 39.433 42.510 -1.179 0.000 2.236 359 c HN 0.591 nan 8.230 nan 0.000 0.603 360 H N -0.581 118.312 119.070 -0.295 0.000 2.671 360 H HA 0.468 5.026 4.556 0.002 0.000 0.372 360 H C -0.395 174.799 175.328 -0.224 0.000 1.227 360 H CA -0.490 55.391 56.048 -0.278 0.000 1.426 360 H CB 0.461 30.063 29.762 -0.267 0.000 1.480 360 H HN 0.264 nan 8.280 nan 0.000 0.611 361 V N 3.075 122.821 119.914 -0.281 0.000 2.508 361 V HA 0.021 4.143 4.120 0.002 0.000 0.281 361 V C 0.789 176.659 176.094 -0.372 0.000 1.041 361 V CA -0.220 61.910 62.300 -0.283 0.000 1.016 361 V CB -0.056 31.642 31.823 -0.207 0.000 0.984 361 V HN 0.704 nan 8.190 nan 0.000 0.478 362 H N 3.171 122.074 119.070 -0.278 0.000 2.505 362 H HA 0.630 5.187 4.556 0.003 0.000 0.351 362 H C -0.549 174.634 175.328 -0.241 0.000 1.151 362 H CA -0.389 55.507 56.048 -0.252 0.000 1.339 362 H CB 1.820 31.429 29.762 -0.254 0.000 1.483 362 H HN 0.865 nan 8.280 nan 0.000 0.558 363 D N -0.018 120.382 120.400 0.000 0.000 2.787 363 D HA 0.018 4.660 4.640 0.002 0.000 0.215 363 D C 0.596 176.865 176.300 -0.052 0.000 1.246 363 D CA -0.452 53.508 54.000 -0.067 0.000 0.798 363 D CB 1.264 42.025 40.800 -0.066 0.000 1.649 363 D HN 0.570 nan 8.370 nan 0.000 0.507 364 E N 1.835 121.972 120.200 -0.105 0.000 2.150 364 E HA -0.089 4.262 4.350 0.002 0.000 0.193 364 E C 0.487 176.749 176.600 -0.564 0.000 0.985 364 E CA 1.112 57.290 56.400 -0.369 0.000 0.814 364 E CB 0.145 29.523 29.700 -0.538 0.000 0.752 364 E HN 0.530 nan 8.360 nan 0.000 0.466 365 F N -0.653 119.312 119.950 0.025 0.000 2.728 365 F HA 0.365 4.893 4.527 0.001 0.000 0.314 365 F C 0.604 176.426 175.800 0.036 0.000 1.094 365 F CA -0.293 57.726 58.000 0.032 0.000 1.217 365 F CB 0.762 39.783 39.000 0.036 0.000 1.056 365 F HN -0.313 nan 8.300 nan 0.000 0.577 366 R N -0.712 119.887 120.500 0.165 0.000 2.837 366 R HA 0.632 4.974 4.340 0.002 0.000 0.271 366 R C -0.934 175.411 176.300 0.075 0.000 0.993 366 R CA -0.675 55.495 56.100 0.117 0.000 0.931 366 R CB 2.254 32.622 30.300 0.113 0.000 1.206 366 R HN -0.175 nan 8.270 nan 0.000 0.474 367 T N 0.250 114.848 114.554 0.072 0.000 2.971 367 T HA 0.553 4.905 4.350 0.002 0.000 0.304 367 T C -0.777 173.958 174.700 0.060 0.000 1.038 367 T CA -0.444 61.698 62.100 0.070 0.000 1.007 367 T CB 1.308 70.227 68.868 0.084 0.000 1.055 367 T HN 0.698 nan 8.240 nan 0.000 0.451 368 A N 3.032 125.874 122.820 0.037 0.000 2.520 368 A HA 0.689 5.011 4.320 0.002 0.000 0.235 368 A C 0.622 178.255 177.584 0.082 0.000 1.065 368 A CA 0.336 52.394 52.037 0.034 0.000 0.764 368 A CB -0.350 18.579 19.000 -0.119 0.000 1.002 368 A HN 1.560 nan 8.150 nan 0.000 0.502 369 A N 0.781 123.712 122.820 0.185 0.000 2.602 369 A HA 0.669 4.991 4.320 0.002 0.000 0.290 369 A C -1.251 176.481 177.584 0.247 0.000 1.114 369 A CA -0.402 51.746 52.037 0.185 0.000 0.683 369 A CB 1.298 20.355 19.000 0.095 0.000 1.281 369 A HN 1.437 nan 8.150 nan 0.000 0.416 370 V N 1.559 121.578 119.914 0.175 0.000 2.419 370 V HA 0.462 4.584 4.120 0.002 0.000 0.287 370 V C -0.633 175.430 176.094 -0.052 0.000 1.017 370 V CA -0.211 62.129 62.300 0.066 0.000 0.844 370 V CB 1.028 32.947 31.823 0.160 0.000 1.011 370 V HN 0.893 nan 8.190 nan 0.000 0.429 371 E N 2.502 122.599 120.200 -0.171 0.000 2.266 371 E HA 0.836 5.188 4.350 0.002 0.000 0.268 371 E C 0.035 176.395 176.600 -0.399 0.000 0.879 371 E CA -0.588 55.696 56.400 -0.193 0.000 0.762 371 E CB 2.829 32.547 29.700 0.030 0.000 1.199 371 E HN 0.806 nan 8.360 nan 0.000 0.422 372 G N 1.870 110.263 108.800 -0.679 0.000 2.649 372 G HA2 0.538 4.500 3.960 0.002 0.000 0.290 372 G HA3 0.538 4.500 3.960 0.002 0.000 0.290 372 G C -2.844 171.825 174.900 -0.383 0.000 1.426 372 G CA -0.904 43.656 45.100 -0.901 0.000 0.794 372 G HN 0.375 nan 8.290 nan 0.000 0.483 373 P HA 0.732 nan 4.420 nan 0.000 0.285 373 P C -1.632 175.447 177.300 -0.368 0.000 1.269 373 P CA -0.480 62.534 63.100 -0.143 0.000 0.844 373 P CB 1.665 33.470 31.700 0.176 0.000 1.094 374 F N -0.590 119.369 119.950 0.015 0.000 2.576 374 F HA 0.361 4.890 4.527 0.002 0.000 0.313 374 F C -0.051 175.785 175.800 0.060 0.000 1.078 374 F CA -1.039 56.989 58.000 0.047 0.000 0.921 374 F CB 2.280 41.339 39.000 0.097 0.000 1.232 374 F HN 0.013 nan 8.300 nan 0.000 0.459 375 V N 3.160 123.202 119.914 0.213 0.000 2.394 375 V HA 0.774 4.895 4.120 0.002 0.000 0.282 375 V C -0.399 175.763 176.094 0.113 0.000 1.031 375 V CA 0.190 62.571 62.300 0.135 0.000 0.881 375 V CB 1.118 32.991 31.823 0.084 0.000 0.982 375 V HN 0.943 nan 8.190 nan 0.000 0.451 376 T N 4.275 118.879 114.554 0.085 0.000 2.716 376 T HA 0.602 4.953 4.350 0.002 0.000 0.286 376 T C -0.140 174.576 174.700 0.028 0.000 1.052 376 T CA -0.928 61.192 62.100 0.033 0.000 1.024 376 T CB 1.020 69.896 68.868 0.013 0.000 1.349 376 T HN 0.531 nan 8.240 nan 0.000 0.525 377 L N 1.490 122.719 121.223 0.010 0.000 2.474 377 L HA 0.421 4.762 4.340 0.002 0.000 0.259 377 L C 0.482 177.369 176.870 0.030 0.000 1.232 377 L CA -0.409 54.441 54.840 0.017 0.000 0.821 377 L CB 0.130 42.196 42.059 0.012 0.000 1.108 377 L HN 0.915 nan 8.230 nan 0.000 0.495 378 D N -0.852 119.568 120.400 0.032 0.000 2.569 378 D HA 0.188 4.829 4.640 0.002 0.000 0.266 378 D C 0.800 177.126 176.300 0.042 0.000 1.164 378 D CA -0.746 53.278 54.000 0.040 0.000 1.071 378 D CB 0.723 41.546 40.800 0.038 0.000 1.183 378 D HN 0.496 nan 8.370 nan 0.000 0.613 379 M N -0.596 119.032 119.600 0.047 0.000 2.149 379 M HA -0.181 4.300 4.480 0.002 0.000 0.261 379 M C 1.129 177.454 176.300 0.042 0.000 1.064 379 M CA 1.724 57.055 55.300 0.052 0.000 1.102 379 M CB -0.080 32.551 32.600 0.052 0.000 1.369 379 M HN 0.389 nan 8.290 nan 0.000 0.408 380 E N 0.626 120.843 120.200 0.029 0.000 2.106 380 E HA -0.166 4.185 4.350 0.002 0.000 0.192 380 E C 1.598 178.208 176.600 0.017 0.000 0.984 380 E CA 1.456 57.866 56.400 0.017 0.000 0.806 380 E CB -0.289 29.416 29.700 0.009 0.000 0.750 380 E HN 0.583 nan 8.360 nan 0.000 0.458 381 D N -1.007 119.405 120.400 0.021 0.000 2.194 381 D HA -0.042 4.600 4.640 0.002 0.000 0.204 381 D C 1.188 177.503 176.300 0.026 0.000 0.964 381 D CA 0.891 54.900 54.000 0.016 0.000 0.846 381 D CB 0.209 41.017 40.800 0.013 0.000 0.962 381 D HN 0.262 nan 8.370 nan 0.000 0.490 382 c N 0.288 118.915 118.600 0.045 0.000 3.188 382 c HA 0.299 4.870 4.570 0.002 0.000 0.315 382 c C 1.438 175.590 174.090 0.103 0.000 1.285 382 c CA -0.631 55.739 56.329 0.068 0.000 1.729 382 c CB -0.001 42.557 42.510 0.080 0.000 2.257 382 c HN 0.138 nan 8.230 nan 0.000 0.645 383 G N -0.065 108.793 108.800 0.095 0.000 2.380 383 G HA2 0.385 4.347 3.960 0.002 0.000 0.262 383 G HA3 0.385 4.347 3.960 0.002 0.000 0.262 383 G C -0.954 174.037 174.900 0.152 0.000 1.243 383 G CA 0.228 45.404 45.100 0.126 0.000 0.865 383 G HN 0.393 nan 8.290 nan 0.000 0.513 384 Y N 2.901 123.257 120.300 0.094 0.000 2.299 384 Y HA 0.364 4.916 4.550 0.002 0.000 0.326 384 Y C 0.351 176.304 175.900 0.089 0.000 1.164 384 Y CA -0.696 57.468 58.100 0.108 0.000 1.234 384 Y CB 0.894 39.460 38.460 0.177 0.000 1.219 384 Y HN 0.490 nan 8.280 nan 0.000 0.497 385 N N 0.000 118.270 118.700 -0.716 0.000 1.763 385 N HA 0.000 4.741 4.740 0.002 0.000 0.220 385 N CA 0.000 52.770 53.050 -0.466 0.000 0.885 385 N CB 0.000 38.316 38.487 -0.286 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667