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 2f3e_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 0.000 176.651 176.600 0.084 0.000 1.382 1 E CA 0.000 56.441 56.400 0.069 0.000 0.976 1 E CB 0.000 29.747 29.700 0.079 0.000 0.812 2 M N 0.806 120.447 119.600 0.069 0.000 2.331 2 M HA 0.185 4.667 4.480 0.002 0.000 0.266 2 M C 0.465 176.789 176.300 0.040 0.000 1.055 2 M CA 0.187 55.532 55.300 0.074 0.000 1.048 2 M CB 1.352 34.005 32.600 0.088 0.000 1.460 2 M HN -0.187 nan 8.290 nan 0.000 0.519 3 V N 2.464 122.390 119.914 0.021 0.000 2.673 3 V HA -0.093 4.028 4.120 0.002 0.000 0.303 3 V C 0.603 176.679 176.094 -0.031 0.000 1.046 3 V CA 0.788 63.086 62.300 -0.004 0.000 1.126 3 V CB 0.396 32.210 31.823 -0.016 0.000 0.934 3 V HN 0.583 nan 8.190 nan 0.000 0.487 4 D N 2.968 123.346 120.400 -0.036 0.000 2.870 4 D HA -0.186 4.456 4.640 0.002 0.000 0.228 4 D C 0.907 177.161 176.300 -0.076 0.000 1.147 4 D CA 1.092 55.061 54.000 -0.052 0.000 0.757 4 D CB -0.800 39.966 40.800 -0.057 0.000 1.091 4 D HN 0.886 nan 8.370 nan 0.000 0.429 5 N N -0.120 118.550 118.700 -0.051 0.000 2.383 5 N HA 0.038 4.780 4.740 0.002 0.000 0.192 5 N C 0.344 175.839 175.510 -0.024 0.000 1.141 5 N CA 0.161 53.184 53.050 -0.045 0.000 0.851 5 N CB 0.031 38.545 38.487 0.045 0.000 0.976 5 N HN 0.402 nan 8.380 nan 0.000 0.465 6 L N 0.117 121.314 121.223 -0.042 0.000 2.334 6 L HA 0.588 4.930 4.340 0.002 0.000 0.273 6 L C 0.263 177.056 176.870 -0.128 0.000 1.013 6 L CA -0.868 53.931 54.840 -0.067 0.000 0.816 6 L CB 1.654 43.712 42.059 -0.002 0.000 1.278 6 L HN -0.051 nan 8.230 nan 0.000 0.431 7 R N 0.719 120.987 120.500 -0.386 0.000 2.831 7 R HA 0.885 5.226 4.340 0.002 0.000 0.266 7 R C -0.627 175.192 176.300 -0.801 0.000 1.051 7 R CA -0.783 55.025 56.100 -0.487 0.000 0.943 7 R CB 2.046 32.072 30.300 -0.457 0.000 1.228 7 R HN 0.837 nan 8.270 nan 0.000 0.467 8 G N 0.332 108.861 108.800 -0.452 0.000 2.320 8 G HA2 0.219 4.180 3.960 0.002 0.000 0.297 8 G HA3 0.219 4.180 3.960 0.002 0.000 0.297 8 G C -1.772 173.071 174.900 -0.094 0.000 1.344 8 G CA -0.834 44.139 45.100 -0.211 0.000 0.851 8 G HN 0.233 nan 8.290 nan 0.000 0.567 9 K N 0.180 120.558 120.400 -0.036 0.000 2.259 9 K HA 0.645 4.967 4.320 0.002 0.000 0.249 9 K C 0.289 176.836 176.600 -0.089 0.000 0.942 9 K CA -0.602 55.660 56.287 -0.042 0.000 0.816 9 K CB 2.082 34.584 32.500 0.002 0.000 1.155 9 K HN 0.645 nan 8.250 nan 0.000 0.428 10 S N 0.894 116.552 115.700 -0.069 0.000 2.702 10 S HA -0.005 4.467 4.470 0.002 0.000 0.314 10 S C 1.245 175.829 174.600 -0.027 0.000 1.244 10 S CA 1.480 59.651 58.200 -0.048 0.000 1.058 10 S CB -0.505 62.689 63.200 -0.011 0.000 0.783 10 S HN 0.879 nan 8.310 nan 0.000 0.503 11 G N 4.057 112.849 108.800 -0.014 0.000 2.186 11 G HA2 -0.288 3.673 3.960 0.002 0.000 0.266 11 G HA3 -0.288 3.673 3.960 0.002 0.000 0.266 11 G C 0.439 175.354 174.900 0.024 0.000 0.982 11 G CA 0.929 46.039 45.100 0.017 0.000 0.670 11 G HN 0.801 nan 8.290 nan 0.000 0.533 12 Q N -0.500 119.311 119.800 0.017 0.000 2.194 12 Q HA 0.455 4.796 4.340 0.002 0.000 0.214 12 Q C 1.111 177.231 176.000 0.200 0.000 0.838 12 Q CA 0.198 56.061 55.803 0.101 0.000 0.972 12 Q CB 1.157 29.942 28.738 0.078 0.000 1.131 12 Q HN 1.590 nan 8.270 nan 0.000 0.498 13 G N 0.821 109.646 108.800 0.042 0.000 2.712 13 G HA2 -0.253 3.708 3.960 0.002 0.000 0.686 13 G HA3 -0.253 3.708 3.960 0.002 0.000 0.686 13 G C -1.231 173.618 174.900 -0.085 0.000 1.321 13 G CA -0.927 44.180 45.100 0.011 0.000 0.813 13 G HN 0.163 nan 8.290 nan 0.000 0.599 14 Y N 0.291 120.564 120.300 -0.047 0.000 2.342 14 Y HA 0.657 5.208 4.550 0.002 0.000 0.334 14 Y C 0.780 176.619 175.900 -0.101 0.000 1.067 14 Y CA -0.103 57.937 58.100 -0.100 0.000 1.128 14 Y CB 1.557 39.952 38.460 -0.108 0.000 1.200 14 Y HN 0.784 nan 8.280 nan 0.000 0.464 15 Y N 0.166 120.500 120.300 0.058 0.000 2.570 15 Y HA 0.825 5.376 4.550 0.003 0.000 0.345 15 Y C -1.558 174.362 175.900 0.035 0.000 1.014 15 Y CA -1.750 56.345 58.100 -0.008 0.000 1.063 15 Y CB 0.905 39.387 38.460 0.036 0.000 1.272 15 Y HN 0.432 nan 8.280 nan 0.000 0.477 16 V N 1.591 121.624 119.914 0.197 0.000 2.864 16 V HA 0.431 4.553 4.120 0.002 0.000 0.314 16 V C -0.805 175.400 176.094 0.185 0.000 1.073 16 V CA -0.870 61.509 62.300 0.131 0.000 0.956 16 V CB 1.851 33.689 31.823 0.024 0.000 1.023 16 V HN 0.995 nan 8.190 nan 0.000 0.435 17 E N 4.797 125.104 120.200 0.179 0.000 2.283 17 E HA 0.556 4.907 4.350 0.002 0.000 0.278 17 E C -0.881 175.751 176.600 0.052 0.000 1.027 17 E CA -0.331 56.155 56.400 0.143 0.000 0.843 17 E CB 1.060 30.863 29.700 0.172 0.000 1.062 17 E HN 0.694 nan 8.360 nan 0.000 0.401 18 M N 1.701 121.317 119.600 0.027 0.000 2.664 18 M HA 0.348 4.829 4.480 0.002 0.000 0.279 18 M C -0.912 175.389 176.300 0.003 0.000 1.275 18 M CA -0.931 54.360 55.300 -0.015 0.000 0.829 18 M CB 2.571 35.136 32.600 -0.058 0.000 1.727 18 M HN 0.594 nan 8.290 nan 0.000 0.459 19 T N -0.372 114.182 114.554 -0.000 0.000 2.893 19 T HA 0.829 5.180 4.350 0.002 0.000 0.293 19 T C -0.859 173.854 174.700 0.022 0.000 1.027 19 T CA -0.784 61.323 62.100 0.011 0.000 0.988 19 T CB 1.565 70.439 68.868 0.009 0.000 1.043 19 T HN 0.738 nan 8.240 nan 0.000 0.461 20 V N -1.026 118.895 119.914 0.011 0.000 2.876 20 V HA 1.012 5.133 4.120 0.002 0.000 0.312 20 V C 0.463 176.610 176.094 0.088 0.000 1.085 20 V CA 0.056 62.356 62.300 -0.000 0.000 0.945 20 V CB 0.751 32.439 31.823 -0.225 0.000 1.017 20 V HN 2.119 nan 8.190 nan 0.000 0.428 21 G N 2.617 111.503 108.800 0.143 0.000 2.795 21 G HA2 0.168 4.129 3.960 0.002 0.000 0.664 21 G HA3 0.168 4.129 3.960 0.002 0.000 0.664 21 G C -0.417 174.558 174.900 0.125 0.000 1.381 21 G CA -0.282 44.937 45.100 0.199 0.000 0.853 21 G HN 1.882 nan 8.290 nan 0.000 0.545 22 S N 2.253 118.022 115.700 0.114 0.000 2.733 22 S HA 0.689 5.160 4.470 0.002 0.000 0.294 22 S C -2.217 172.420 174.600 0.062 0.000 1.149 22 S CA -0.552 57.693 58.200 0.075 0.000 1.034 22 S CB 2.755 65.996 63.200 0.068 0.000 1.015 22 S HN 0.830 nan 8.310 nan 0.000 0.486 23 P HA 0.265 nan 4.420 nan 0.000 0.272 23 P C -2.903 174.426 177.300 0.049 0.000 1.223 23 P CA -1.501 61.622 63.100 0.039 0.000 0.784 23 P CB -0.722 30.993 31.700 0.024 0.000 0.923 24 P HA 0.064 nan 4.420 nan 0.000 0.261 24 P C -0.431 176.893 177.300 0.040 0.000 1.183 24 P CA 0.760 63.886 63.100 0.043 0.000 0.761 24 P CB 0.132 31.848 31.700 0.026 0.000 0.785 25 Q N 1.682 121.515 119.800 0.055 0.000 2.325 25 Q HA 0.297 4.638 4.340 0.002 0.000 0.262 25 Q C -0.288 175.730 176.000 0.029 0.000 0.968 25 Q CA -0.449 55.383 55.803 0.049 0.000 0.877 25 Q CB 1.138 29.938 28.738 0.102 0.000 1.253 25 Q HN 0.350 nan 8.270 nan 0.000 0.448 26 T N 3.920 118.483 114.554 0.016 0.000 2.832 26 T HA 0.496 4.848 4.350 0.002 0.000 0.296 26 T C -0.265 174.444 174.700 0.015 0.000 0.968 26 T CA -0.086 62.022 62.100 0.015 0.000 1.107 26 T CB 0.216 69.093 68.868 0.015 0.000 0.916 26 T HN 0.340 nan 8.240 nan 0.000 0.517 27 L N 3.209 124.445 121.223 0.022 0.000 2.466 27 L HA 0.464 4.805 4.340 0.002 0.000 0.258 27 L C -0.594 176.302 176.870 0.044 0.000 0.973 27 L CA -1.264 53.589 54.840 0.023 0.000 0.826 27 L CB 2.142 44.214 42.059 0.021 0.000 1.372 27 L HN 0.420 nan 8.230 nan 0.000 0.409 28 N N 2.835 121.549 118.700 0.024 0.000 2.434 28 N HA 0.480 5.221 4.740 0.002 0.000 0.272 28 N C -0.951 174.619 175.510 0.101 0.000 1.040 28 N CA -0.333 52.744 53.050 0.045 0.000 0.956 28 N CB 1.675 40.021 38.487 -0.235 0.000 1.108 28 N HN 0.309 nan 8.380 nan 0.000 0.481 29 I N 2.615 123.267 120.570 0.137 0.000 2.378 29 I HA 0.241 4.413 4.170 0.002 0.000 0.291 29 I C 0.282 176.395 176.117 -0.008 0.000 0.992 29 I CA -0.957 60.394 61.300 0.084 0.000 1.154 29 I CB 1.273 39.314 38.000 0.068 0.000 1.315 29 I HN 0.285 nan 8.210 nan 0.000 0.448 30 L N 8.298 129.365 121.223 -0.259 0.000 2.455 30 L HA 0.158 4.499 4.340 0.002 0.000 0.272 30 L C 0.179 176.886 176.870 -0.271 0.000 1.174 30 L CA 0.080 54.622 54.840 -0.497 0.000 0.869 30 L CB 0.817 42.142 42.059 -1.225 0.000 1.130 30 L HN 0.440 nan 8.230 nan 0.000 0.474 31 V N 1.858 121.660 119.914 -0.187 0.000 2.368 31 V HA 0.471 4.592 4.120 0.002 0.000 0.266 31 V C -0.503 175.496 176.094 -0.159 0.000 1.045 31 V CA -0.532 61.665 62.300 -0.171 0.000 0.899 31 V CB 0.978 32.709 31.823 -0.155 0.000 1.006 31 V HN 0.840 nan 8.190 nan 0.000 0.470 32 D N 3.755 124.069 120.400 -0.143 0.000 2.469 32 D HA 0.356 4.998 4.640 0.002 0.000 0.251 32 D C 1.123 177.403 176.300 -0.034 0.000 1.173 32 D CA 0.189 54.143 54.000 -0.077 0.000 0.882 32 D CB 2.011 42.781 40.800 -0.050 0.000 1.129 32 D HN 0.776 nan 8.370 nan 0.000 0.549 33 T N -0.079 114.460 114.554 -0.025 0.000 3.148 33 T HA 0.140 4.491 4.350 0.002 0.000 0.253 33 T C 1.524 176.366 174.700 0.237 0.000 1.134 33 T CA 0.250 62.392 62.100 0.069 0.000 1.051 33 T CB 0.201 69.012 68.868 -0.096 0.000 0.959 33 T HN 0.309 nan 8.240 nan 0.000 0.525 34 G N 0.936 109.844 108.800 0.181 0.000 3.189 34 G HA2 0.436 4.398 3.960 0.002 0.000 0.225 34 G HA3 0.436 4.398 3.960 0.002 0.000 0.225 34 G C 0.276 175.313 174.900 0.228 0.000 1.159 34 G CA 0.084 45.334 45.100 0.249 0.000 0.763 34 G HN 0.760 nan 8.290 nan 0.000 0.549 35 S N -2.089 113.702 115.700 0.152 0.000 2.671 35 S HA 0.641 5.112 4.470 0.002 0.000 0.277 35 S C -0.083 174.558 174.600 0.069 0.000 1.165 35 S CA -0.366 57.906 58.200 0.119 0.000 0.822 35 S CB 1.825 65.211 63.200 0.311 0.000 1.150 35 S HN -0.081 nan 8.310 nan 0.000 0.479 36 S N 0.166 115.901 115.700 0.058 0.000 2.819 36 S HA 0.373 4.844 4.470 0.002 0.000 0.249 36 S C -0.516 174.168 174.600 0.140 0.000 1.030 36 S CA -0.449 57.793 58.200 0.070 0.000 1.052 36 S CB -0.368 62.846 63.200 0.022 0.000 1.017 36 S HN 0.687 nan 8.310 nan 0.000 0.576 37 N N 1.310 120.128 118.700 0.196 0.000 2.430 37 N HA 0.466 5.207 4.740 0.002 0.000 0.292 37 N C -1.252 174.468 175.510 0.350 0.000 1.051 37 N CA -0.415 52.799 53.050 0.273 0.000 0.917 37 N CB 1.034 39.712 38.487 0.319 0.000 1.164 37 N HN 0.289 nan 8.380 nan 0.000 0.484 38 F N 1.991 122.026 119.950 0.142 0.000 2.404 38 F HA 0.706 5.234 4.527 0.002 0.000 0.354 38 F C -0.444 175.375 175.800 0.032 0.000 1.122 38 F CA -0.613 57.424 58.000 0.061 0.000 1.080 38 F CB 0.451 39.483 39.000 0.053 0.000 1.131 38 F HN 0.474 nan 8.300 nan 0.000 0.471 39 A N 5.411 128.066 122.820 -0.275 0.000 2.572 39 A HA 0.771 5.092 4.320 0.002 0.000 0.295 39 A C -1.553 175.748 177.584 -0.471 0.000 1.072 39 A CA -0.503 51.225 52.037 -0.516 0.000 0.691 39 A CB 1.776 20.331 19.000 -0.743 0.000 1.291 39 A HN 1.081 nan 8.150 nan 0.000 0.404 40 V N -1.067 118.594 119.914 -0.421 0.000 2.971 40 V HA 0.907 5.028 4.120 0.002 0.000 0.309 40 V C 0.345 176.421 176.094 -0.030 0.000 1.130 40 V CA -0.271 61.926 62.300 -0.172 0.000 0.964 40 V CB 1.230 32.913 31.823 -0.233 0.000 1.029 40 V HN 1.876 nan 8.190 nan 0.000 0.427 41 G N 1.510 110.381 108.800 0.119 0.000 2.305 41 G HA2 0.514 4.475 3.960 0.002 0.000 0.243 41 G HA3 0.514 4.475 3.960 0.002 0.000 0.243 41 G C 0.547 175.494 174.900 0.078 0.000 1.288 41 G CA 0.200 45.350 45.100 0.084 0.000 0.901 41 G HN 1.968 nan 8.290 nan 0.000 0.516 42 A N 1.482 124.300 122.820 -0.004 0.000 2.609 42 A HA 0.783 5.104 4.320 0.002 0.000 0.286 42 A C 0.722 178.130 177.584 -0.293 0.000 1.138 42 A CA 0.711 52.744 52.037 -0.007 0.000 0.960 42 A CB 0.135 19.134 19.000 -0.002 0.000 1.208 42 A HN 1.843 nan 8.150 nan 0.000 0.541 43 A N -0.074 122.398 122.820 -0.581 0.000 2.594 43 A HA 0.743 5.065 4.320 0.002 0.000 0.295 43 A C -3.278 173.759 177.584 -0.911 0.000 1.071 43 A CA -1.427 50.129 52.037 -0.802 0.000 0.685 43 A CB 0.506 19.315 19.000 -0.319 0.000 1.285 43 A HN 0.019 nan 8.150 nan 0.000 0.405 44 P HA 0.213 nan 4.420 nan 0.000 0.264 44 P C -0.759 176.474 177.300 -0.112 0.000 1.179 44 P CA 0.787 63.712 63.100 -0.292 0.000 0.763 44 P CB 0.156 31.785 31.700 -0.119 0.000 0.806 45 H N 2.558 121.539 119.070 -0.147 0.000 3.123 45 H HA 0.162 4.719 4.556 0.002 0.000 0.346 45 H C -2.262 172.989 175.328 -0.129 0.000 1.138 45 H CA -1.573 54.378 56.048 -0.162 0.000 1.273 45 H CB 1.797 31.424 29.762 -0.225 0.000 1.926 45 H HN 0.145 nan 8.280 nan 0.000 0.524 46 P HA -0.092 nan 4.420 nan 0.000 0.217 46 P C 0.939 178.374 177.300 0.226 0.000 1.148 46 P CA 1.512 64.494 63.100 -0.197 0.000 0.834 46 P CB -0.013 31.381 31.700 -0.511 0.000 0.783 47 F N -2.343 117.776 119.950 0.282 0.000 2.727 47 F HA 0.182 4.710 4.527 0.002 0.000 0.302 47 F C 0.881 176.579 175.800 -0.170 0.000 1.097 47 F CA -0.629 57.412 58.000 0.069 0.000 1.330 47 F CB 0.263 39.300 39.000 0.063 0.000 1.084 47 F HN -0.222 nan 8.300 nan 0.000 0.578 48 L N 0.336 121.590 121.223 0.052 0.000 2.282 48 L HA 0.253 4.594 4.340 0.002 0.000 0.288 48 L C 0.761 177.679 176.870 0.081 0.000 1.033 48 L CA -0.329 54.429 54.840 -0.136 0.000 0.807 48 L CB 1.185 43.107 42.059 -0.228 0.000 1.209 48 L HN 0.193 nan 8.230 nan 0.000 0.423 49 H N 3.101 122.133 119.070 -0.062 0.000 2.544 49 H HA 0.119 4.676 4.556 0.002 0.000 0.269 49 H C 0.068 175.360 175.328 -0.060 0.000 0.970 49 H CA -0.121 55.898 56.048 -0.048 0.000 1.219 49 H CB 0.479 30.201 29.762 -0.066 0.000 1.421 49 H HN 0.521 nan 8.280 nan 0.000 0.555 50 R N -0.383 120.145 120.500 0.047 0.000 2.709 50 R HA 0.309 4.650 4.340 0.002 0.000 0.270 50 R C -2.062 174.235 176.300 -0.005 0.000 1.038 50 R CA -1.029 55.029 56.100 -0.070 0.000 0.872 50 R CB 1.257 31.511 30.300 -0.077 0.000 1.259 50 R HN 0.049 nan 8.270 nan 0.000 0.473 51 Y N -1.822 118.456 120.300 -0.036 0.000 2.670 51 Y HA 0.521 5.073 4.550 0.002 0.000 0.334 51 Y C -1.591 174.336 175.900 0.045 0.000 1.185 51 Y CA -1.738 56.344 58.100 -0.028 0.000 1.053 51 Y CB 0.564 38.984 38.460 -0.066 0.000 1.298 51 Y HN 0.601 nan 8.280 nan 0.000 0.459 52 Y N 2.631 123.026 120.300 0.158 0.000 2.496 52 Y HA 0.340 4.891 4.550 0.002 0.000 0.334 52 Y C -0.492 175.465 175.900 0.094 0.000 1.080 52 Y CA -0.664 57.464 58.100 0.047 0.000 1.355 52 Y CB 0.836 39.282 38.460 -0.022 0.000 1.193 52 Y HN 0.681 nan 8.280 nan 0.000 0.523 53 Q N 7.144 126.823 119.800 -0.202 0.000 2.506 53 Q HA 0.271 4.612 4.340 0.002 0.000 0.242 53 Q C 0.936 176.591 176.000 -0.574 0.000 1.060 53 Q CA -0.422 55.204 55.803 -0.295 0.000 0.826 53 Q CB 0.955 29.607 28.738 -0.145 0.000 1.169 53 Q HN 0.809 nan 8.270 nan 0.000 0.521 54 R N 1.085 121.042 120.500 -0.905 0.000 2.117 54 R HA -0.222 4.120 4.340 0.002 0.000 0.243 54 R C 2.148 178.146 176.300 -0.504 0.000 1.143 54 R CA 1.679 57.162 56.100 -1.028 0.000 0.968 54 R CB 0.061 29.518 30.300 -1.403 0.000 0.863 54 R HN 0.606 nan 8.270 nan 0.000 0.444 55 Q N 0.952 120.565 119.800 -0.313 0.000 2.291 55 Q HA -0.146 4.195 4.340 0.002 0.000 0.206 55 Q C 1.599 177.549 176.000 -0.083 0.000 0.976 55 Q CA 1.417 57.138 55.803 -0.137 0.000 0.875 55 Q CB -0.156 28.526 28.738 -0.094 0.000 0.927 55 Q HN 0.443 nan 8.270 nan 0.000 0.450 56 L N 0.954 122.114 121.223 -0.105 0.000 2.591 56 L HA 0.203 4.545 4.340 0.002 0.000 0.228 56 L C 0.981 177.848 176.870 -0.005 0.000 1.133 56 L CA -0.098 54.714 54.840 -0.048 0.000 0.880 56 L CB 0.242 42.269 42.059 -0.052 0.000 1.033 56 L HN 0.013 nan 8.230 nan 0.000 0.450 57 S N -0.566 115.138 115.700 0.006 0.000 2.437 57 S HA 0.225 4.697 4.470 0.002 0.000 0.305 57 S C 1.100 175.774 174.600 0.123 0.000 1.109 57 S CA -0.479 57.776 58.200 0.091 0.000 1.099 57 S CB 1.450 64.754 63.200 0.173 0.000 1.004 57 S HN 0.277 nan 8.310 nan 0.000 0.475 58 S N 2.766 118.526 115.700 0.101 0.000 2.496 58 S HA -0.047 4.425 4.470 0.002 0.000 0.224 58 S C 1.376 176.036 174.600 0.100 0.000 0.996 58 S CA 0.819 59.073 58.200 0.090 0.000 0.927 58 S CB -0.592 62.643 63.200 0.059 0.000 0.774 58 S HN 0.826 nan 8.310 nan 0.000 0.524 59 T N -1.824 112.804 114.554 0.123 0.000 3.081 59 T HA 0.199 4.550 4.350 0.002 0.000 0.250 59 T C 0.326 175.110 174.700 0.141 0.000 1.100 59 T CA -0.466 61.700 62.100 0.109 0.000 1.038 59 T CB -0.692 68.237 68.868 0.101 0.000 0.962 59 T HN 0.448 nan 8.240 nan 0.000 0.516 60 Y N 3.261 123.610 120.300 0.082 0.000 2.597 60 Y HA 0.380 4.931 4.550 0.002 0.000 0.336 60 Y C 0.107 176.047 175.900 0.067 0.000 1.216 60 Y CA -1.019 57.140 58.100 0.098 0.000 1.463 60 Y CB 0.406 38.916 38.460 0.083 0.000 1.303 60 Y HN 0.037 nan 8.280 nan 0.000 0.576 61 R N 4.729 124.723 120.500 -0.843 0.000 2.538 61 R HA 0.178 4.520 4.340 0.002 0.000 0.292 61 R C -1.589 174.183 176.300 -0.881 0.000 1.008 61 R CA -1.031 54.651 56.100 -0.695 0.000 0.896 61 R CB 1.380 31.520 30.300 -0.267 0.000 1.187 61 R HN 0.652 nan 8.270 nan 0.000 0.440 62 D N 3.079 123.081 120.400 -0.663 0.000 2.308 62 D HA 0.106 4.747 4.640 0.002 0.000 0.251 62 D C 0.609 176.845 176.300 -0.107 0.000 1.127 62 D CA -0.110 53.732 54.000 -0.262 0.000 0.876 62 D CB 1.358 42.140 40.800 -0.031 0.000 1.176 62 D HN 0.492 nan 8.370 nan 0.000 0.446 63 L N 3.440 124.650 121.223 -0.022 0.000 2.607 63 L HA 0.183 4.525 4.340 0.002 0.000 0.228 63 L C 0.829 177.712 176.870 0.023 0.000 1.123 63 L CA -0.101 54.740 54.840 0.002 0.000 0.890 63 L CB -0.031 42.046 42.059 0.029 0.000 1.103 63 L HN 0.419 nan 8.230 nan 0.000 0.468 64 R N 1.005 121.527 120.500 0.036 0.000 3.322 64 R HA -0.181 4.160 4.340 0.002 0.000 0.253 64 R C -0.595 175.732 176.300 0.044 0.000 0.987 64 R CA 0.689 56.814 56.100 0.042 0.000 0.666 64 R CB -1.809 28.507 30.300 0.026 0.000 1.072 64 R HN 0.347 nan 8.270 nan 0.000 0.447 65 K N -0.632 119.803 120.400 0.059 0.000 2.542 65 K HA 0.419 4.740 4.320 0.002 0.000 0.259 65 K C 0.118 176.764 176.600 0.077 0.000 0.932 65 K CA -0.266 56.056 56.287 0.058 0.000 0.820 65 K CB 2.357 34.888 32.500 0.053 0.000 1.345 65 K HN 0.179 nan 8.250 nan 0.000 0.432 66 G N 0.516 109.360 108.800 0.073 0.000 2.502 66 G HA2 0.619 4.581 3.960 0.002 0.000 0.305 66 G HA3 0.619 4.581 3.960 0.002 0.000 0.305 66 G C -1.196 173.764 174.900 0.100 0.000 1.190 66 G CA -0.438 44.717 45.100 0.092 0.000 0.933 66 G HN 0.318 nan 8.290 nan 0.000 0.503 67 V N -0.024 119.969 119.914 0.132 0.000 2.969 67 V HA 0.667 4.788 4.120 0.002 0.000 0.304 67 V C -2.129 174.014 176.094 0.081 0.000 1.192 67 V CA -0.950 61.413 62.300 0.105 0.000 0.962 67 V CB 1.951 33.856 31.823 0.137 0.000 1.045 67 V HN 0.878 nan 8.190 nan 0.000 0.428 68 Y N 5.287 125.477 120.300 -0.184 0.000 2.376 68 Y HA 0.822 5.373 4.550 0.002 0.000 0.340 68 Y C -1.238 174.319 175.900 -0.572 0.000 0.965 68 Y CA -0.746 57.157 58.100 -0.328 0.000 1.078 68 Y CB 2.186 40.524 38.460 -0.204 0.000 1.193 68 Y HN 0.480 nan 8.280 nan 0.000 0.452 69 V N 8.786 127.690 119.914 -1.683 0.000 2.524 69 V HA 0.476 4.597 4.120 0.002 0.000 0.297 69 V C -2.585 172.490 176.094 -1.697 0.000 1.035 69 V CA -1.526 59.787 62.300 -1.645 0.000 0.867 69 V CB 1.890 32.650 31.823 -1.772 0.000 1.004 69 V HN 0.697 nan 8.190 nan 0.000 0.426 70 P HA 0.589 nan 4.420 nan 0.000 0.296 70 P C -1.815 175.049 177.300 -0.727 0.000 1.301 70 P CA -0.538 62.086 63.100 -0.794 0.000 0.862 70 P CB 1.810 33.261 31.700 -0.416 0.000 1.046 71 Y N -0.799 119.417 120.300 -0.140 0.000 2.630 71 Y HA 0.270 4.822 4.550 0.002 0.000 0.337 71 Y C 2.233 178.138 175.900 0.008 0.000 1.051 71 Y CA -0.366 57.719 58.100 -0.025 0.000 1.121 71 Y CB 0.620 39.121 38.460 0.067 0.000 1.299 71 Y HN 0.198 nan 8.280 nan 0.000 0.498 72 T N -0.133 114.541 114.554 0.200 0.000 2.721 72 T HA -0.212 4.140 4.350 0.002 0.000 0.268 72 T C 0.053 174.822 174.700 0.114 0.000 1.038 72 T CA 1.649 63.814 62.100 0.108 0.000 1.145 72 T CB -0.252 68.663 68.868 0.078 0.000 0.858 72 T HN 0.459 nan 8.240 nan 0.000 0.459 73 Q N -0.543 119.356 119.800 0.165 0.000 2.269 73 Q HA 0.517 4.859 4.340 0.002 0.000 0.263 73 Q C -0.266 175.867 176.000 0.222 0.000 0.983 73 Q CA -0.427 55.466 55.803 0.150 0.000 0.777 73 Q CB 2.344 31.146 28.738 0.106 0.000 1.273 73 Q HN 0.448 nan 8.270 nan 0.000 0.440 74 G N 2.306 111.241 108.800 0.225 0.000 2.663 74 G HA2 -0.067 3.894 3.960 0.002 0.000 0.686 74 G HA3 -0.067 3.894 3.960 0.002 0.000 0.686 74 G C -1.320 173.770 174.900 0.317 0.000 1.246 74 G CA -0.561 44.721 45.100 0.303 0.000 0.795 74 G HN 0.603 nan 8.290 nan 0.000 0.627 75 K N -0.654 119.888 120.400 0.237 0.000 2.607 75 K HA 0.747 5.068 4.320 0.002 0.000 0.287 75 K C -0.682 175.888 176.600 -0.050 0.000 0.996 75 K CA -0.955 55.303 56.287 -0.047 0.000 0.876 75 K CB 1.833 34.269 32.500 -0.107 0.000 1.496 75 K HN 1.678 nan 8.250 nan 0.000 0.415 76 W N 0.371 121.500 121.300 -0.285 0.000 2.988 76 W HA 0.552 5.214 4.660 0.002 0.000 0.355 76 W C -1.664 174.772 176.519 -0.139 0.000 1.233 76 W CA -0.768 56.440 57.345 -0.229 0.000 1.176 76 W CB 0.999 30.184 29.460 -0.458 0.000 1.477 76 W HN 0.884 nan 8.180 nan 0.000 0.582 77 E N 1.050 121.535 120.200 0.475 0.000 2.408 77 E HA 0.819 5.170 4.350 0.002 0.000 0.275 77 E C -0.649 176.232 176.600 0.468 0.000 0.935 77 E CA -0.900 55.744 56.400 0.405 0.000 0.775 77 E CB 2.578 32.440 29.700 0.271 0.000 1.277 77 E HN 0.842 nan 8.360 nan 0.000 0.455 78 G N 0.729 109.762 108.800 0.388 0.000 2.489 78 G HA2 0.347 4.309 3.960 0.002 0.000 0.305 78 G HA3 0.347 4.309 3.960 0.002 0.000 0.305 78 G C -1.610 173.405 174.900 0.193 0.000 1.311 78 G CA -0.850 44.396 45.100 0.244 0.000 0.813 78 G HN 0.486 nan 8.290 nan 0.000 0.480 79 E N 0.054 120.339 120.200 0.141 0.000 2.166 79 E HA 0.483 4.834 4.350 0.002 0.000 0.275 79 E C -0.340 176.351 176.600 0.152 0.000 0.941 79 E CA -0.537 55.944 56.400 0.135 0.000 0.784 79 E CB 2.451 32.222 29.700 0.118 0.000 1.115 79 E HN 0.282 nan 8.360 nan 0.000 0.399 80 L N 2.112 123.421 121.223 0.143 0.000 2.417 80 L HA 0.554 4.895 4.340 0.002 0.000 0.268 80 L C 0.713 177.671 176.870 0.147 0.000 1.158 80 L CA 0.093 55.017 54.840 0.140 0.000 0.819 80 L CB 0.763 42.890 42.059 0.114 0.000 1.112 80 L HN 0.714 nan 8.230 nan 0.000 0.458 81 G N 0.381 109.275 108.800 0.156 0.000 2.550 81 G HA2 0.569 4.530 3.960 0.002 0.000 0.293 81 G HA3 0.569 4.530 3.960 0.002 0.000 0.293 81 G C -1.282 173.692 174.900 0.124 0.000 1.402 81 G CA -0.129 45.049 45.100 0.129 0.000 0.784 81 G HN 0.588 nan 8.290 nan 0.000 0.482 82 T N -1.956 112.634 114.554 0.060 0.000 2.906 82 T HA 0.787 5.138 4.350 0.002 0.000 0.295 82 T C -1.477 173.309 174.700 0.143 0.000 1.075 82 T CA -0.632 61.528 62.100 0.100 0.000 1.005 82 T CB 2.938 71.835 68.868 0.047 0.000 1.136 82 T HN 0.705 nan 8.240 nan 0.000 0.498 83 D N -0.150 120.355 120.400 0.174 0.000 2.725 83 D HA 0.321 4.963 4.640 0.002 0.000 0.292 83 D C -1.044 175.350 176.300 0.156 0.000 1.288 83 D CA -0.658 53.460 54.000 0.197 0.000 0.784 83 D CB 1.625 42.610 40.800 0.308 0.000 1.308 83 D HN 0.696 nan 8.370 nan 0.000 0.429 84 L N 0.916 122.221 121.223 0.136 0.000 2.349 84 L HA 0.555 4.896 4.340 0.002 0.000 0.275 84 L C -0.102 176.840 176.870 0.121 0.000 1.115 84 L CA -0.590 54.315 54.840 0.109 0.000 0.820 84 L CB 1.117 43.225 42.059 0.081 0.000 1.135 84 L HN 0.094 nan 8.230 nan 0.000 0.445 85 V N 1.844 121.838 119.914 0.133 0.000 2.876 85 V HA 0.597 4.718 4.120 0.002 0.000 0.312 85 V C -0.325 175.833 176.094 0.108 0.000 1.085 85 V CA -0.441 61.944 62.300 0.141 0.000 0.945 85 V CB 2.242 34.208 31.823 0.239 0.000 1.017 85 V HN 0.860 nan 8.190 nan 0.000 0.428 86 S N 2.876 118.612 115.700 0.059 0.000 2.618 86 S HA 0.737 5.208 4.470 0.002 0.000 0.277 86 S C -0.977 173.624 174.600 0.002 0.000 1.138 86 S CA -0.564 57.658 58.200 0.038 0.000 0.844 86 S CB 1.990 65.201 63.200 0.018 0.000 1.127 86 S HN 0.558 nan 8.310 nan 0.000 0.474 87 I N 2.510 123.080 120.570 0.001 0.000 2.495 87 I HA 0.270 4.441 4.170 0.002 0.000 0.277 87 I C -2.099 173.994 176.117 -0.040 0.000 1.045 87 I CA -2.144 59.145 61.300 -0.019 0.000 1.135 87 I CB 1.755 39.757 38.000 0.004 0.000 1.241 87 I HN 0.375 nan 8.210 nan 0.000 0.469 88 P HA -0.216 nan 4.420 nan 0.000 0.217 88 P C 0.621 177.747 177.300 -0.289 0.000 1.162 88 P CA 1.666 64.622 63.100 -0.240 0.000 0.901 88 P CB 0.043 31.524 31.700 -0.365 0.000 0.793 89 H N -1.232 117.853 119.070 0.026 0.000 2.579 89 H HA 0.509 5.066 4.556 0.002 0.000 0.289 89 H C 1.044 176.389 175.328 0.028 0.000 1.270 89 H CA 0.198 56.262 56.048 0.027 0.000 1.060 89 H CB -0.371 29.407 29.762 0.027 0.000 1.554 89 H HN 0.144 nan 8.280 nan 0.000 0.515 90 G N 0.815 109.668 108.800 0.087 0.000 3.085 90 G HA2 0.285 4.246 3.960 0.002 0.000 0.264 90 G HA3 0.285 4.246 3.960 0.002 0.000 0.264 90 G C -2.620 172.317 174.900 0.061 0.000 1.206 90 G CA -1.155 43.992 45.100 0.078 0.000 0.809 90 G HN -0.049 nan 8.290 nan 0.000 0.592 91 P HA 0.088 nan 4.420 nan 0.000 0.271 91 P C -0.757 176.558 177.300 0.025 0.000 1.216 91 P CA -0.274 62.851 63.100 0.041 0.000 0.776 91 P CB 0.827 32.547 31.700 0.032 0.000 0.881 92 N N 2.572 121.286 118.700 0.022 0.000 2.819 92 N HA 0.186 4.927 4.740 0.002 0.000 0.284 92 N C -0.359 175.154 175.510 0.005 0.000 1.196 92 N CA 0.092 53.150 53.050 0.013 0.000 1.114 92 N CB -0.554 37.944 38.487 0.017 0.000 1.437 92 N HN 0.245 nan 8.380 nan 0.000 0.518 93 V N -0.991 118.922 119.914 -0.002 0.000 3.206 93 V HA 0.682 4.804 4.120 0.002 0.000 0.305 93 V C -0.311 175.777 176.094 -0.009 0.000 1.257 93 V CA -0.789 61.502 62.300 -0.015 0.000 1.057 93 V CB 1.986 33.785 31.823 -0.041 0.000 1.075 93 V HN 0.119 nan 8.190 nan 0.000 0.443 94 T N 1.585 116.128 114.554 -0.018 0.000 2.928 94 T HA 0.759 5.110 4.350 0.002 0.000 0.296 94 T C -0.658 174.029 174.700 -0.021 0.000 1.000 94 T CA -0.194 61.906 62.100 -0.001 0.000 0.989 94 T CB 1.387 70.260 68.868 0.008 0.000 1.005 94 T HN 1.744 nan 8.240 nan 0.000 0.442 95 V N 1.380 121.289 119.914 -0.009 0.000 3.040 95 V HA 0.774 4.896 4.120 0.002 0.000 0.312 95 V C -0.588 175.513 176.094 0.012 0.000 1.115 95 V CA -1.549 60.725 62.300 -0.044 0.000 0.998 95 V CB 2.109 33.840 31.823 -0.154 0.000 1.042 95 V HN 0.839 nan 8.190 nan 0.000 0.433 96 R N 2.054 122.553 120.500 -0.001 0.000 2.202 96 R HA 0.810 5.152 4.340 0.002 0.000 0.334 96 R C -0.284 176.045 176.300 0.048 0.000 1.036 96 R CA 0.402 56.527 56.100 0.041 0.000 0.878 96 R CB 0.888 31.203 30.300 0.024 0.000 1.067 96 R HN 1.301 nan 8.270 nan 0.000 0.457 97 A N 3.931 126.831 122.820 0.133 0.000 2.485 97 A HA 0.466 4.788 4.320 0.002 0.000 0.292 97 A C -1.049 176.672 177.584 0.229 0.000 1.147 97 A CA -1.081 51.064 52.037 0.180 0.000 0.750 97 A CB 1.287 20.480 19.000 0.322 0.000 1.331 97 A HN 0.768 nan 8.150 nan 0.000 0.419 98 N N 0.119 118.958 118.700 0.233 0.000 2.518 98 N HA 0.475 5.216 4.740 0.002 0.000 0.266 98 N C -0.923 174.745 175.510 0.262 0.000 1.196 98 N CA 0.540 53.715 53.050 0.209 0.000 0.947 98 N CB 0.722 39.314 38.487 0.176 0.000 1.098 98 N HN 0.509 nan 8.380 nan 0.000 0.450 99 I N 0.553 121.208 120.570 0.141 0.000 2.607 99 I HA 0.332 4.503 4.170 0.002 0.000 0.290 99 I C -0.561 175.552 176.117 -0.007 0.000 1.129 99 I CA -1.003 60.269 61.300 -0.047 0.000 1.042 99 I CB 2.034 39.953 38.000 -0.133 0.000 1.242 99 I HN 0.361 nan 8.210 nan 0.000 0.421 100 A N 4.685 127.445 122.820 -0.100 0.000 2.249 100 A HA 0.798 5.120 4.320 0.002 0.000 0.314 100 A C 0.134 177.630 177.584 -0.148 0.000 1.290 100 A CA -0.482 51.537 52.037 -0.030 0.000 0.893 100 A CB 0.773 19.814 19.000 0.069 0.000 1.165 100 A HN 0.812 nan 8.150 nan 0.000 0.530 101 A N 4.007 126.825 122.820 -0.004 0.000 2.415 101 A HA 0.520 4.841 4.320 0.002 0.000 0.309 101 A C 0.125 177.678 177.584 -0.051 0.000 1.356 101 A CA -0.297 51.745 52.037 0.008 0.000 0.998 101 A CB -0.563 18.478 19.000 0.068 0.000 1.145 101 A HN 0.772 nan 8.150 nan 0.000 0.545 102 I N 3.505 123.979 120.570 -0.161 0.000 2.581 102 I HA 0.000 4.172 4.170 0.002 0.000 0.285 102 I C 1.610 177.734 176.117 0.013 0.000 1.129 102 I CA 0.439 61.660 61.300 -0.131 0.000 1.397 102 I CB 0.798 38.644 38.000 -0.257 0.000 1.399 102 I HN 0.838 nan 8.210 nan 0.000 0.537 103 T N 1.314 115.909 114.554 0.068 0.000 3.015 103 T HA 0.272 4.623 4.350 0.002 0.000 0.250 103 T C 0.550 175.306 174.700 0.094 0.000 1.057 103 T CA -0.015 62.117 62.100 0.052 0.000 1.066 103 T CB 0.331 69.228 68.868 0.047 0.000 0.959 103 T HN 0.554 nan 8.240 nan 0.000 0.488 104 E N 0.673 120.966 120.200 0.155 0.000 2.366 104 E HA 0.597 4.948 4.350 0.002 0.000 0.278 104 E C -1.434 175.306 176.600 0.232 0.000 0.923 104 E CA -0.802 55.704 56.400 0.177 0.000 0.761 104 E CB 2.509 32.294 29.700 0.141 0.000 1.231 104 E HN 0.393 nan 8.360 nan 0.000 0.443 105 S N 1.031 116.875 115.700 0.240 0.000 2.588 105 S HA 0.576 5.048 4.470 0.002 0.000 0.269 105 S C -1.770 172.966 174.600 0.228 0.000 1.157 105 S CA -1.003 57.337 58.200 0.233 0.000 0.824 105 S CB 2.169 65.476 63.200 0.178 0.000 1.126 105 S HN 0.442 nan 8.310 nan 0.000 0.464 106 D N 0.368 120.898 120.400 0.216 0.000 2.686 106 D HA 0.394 5.036 4.640 0.002 0.000 0.249 106 D C -0.841 175.592 176.300 0.221 0.000 1.260 106 D CA -0.376 53.743 54.000 0.199 0.000 0.910 106 D CB 0.863 41.758 40.800 0.158 0.000 1.323 106 D HN 0.739 nan 8.370 nan 0.000 0.561 107 K N 2.145 122.682 120.400 0.227 0.000 3.035 107 K HA -0.254 4.068 4.320 0.002 0.000 0.262 107 K C 0.166 176.911 176.600 0.243 0.000 1.024 107 K CA 0.577 56.998 56.287 0.222 0.000 0.748 107 K CB -1.314 31.292 32.500 0.177 0.000 1.247 107 K HN 0.417 nan 8.250 nan 0.000 0.482 108 F N 0.203 120.178 119.950 0.040 0.000 2.387 108 F HA 0.261 4.789 4.527 0.002 0.000 0.278 108 F C 0.627 176.360 175.800 -0.111 0.000 1.010 108 F CA 0.017 57.977 58.000 -0.068 0.000 1.236 108 F CB 0.321 39.183 39.000 -0.230 0.000 1.137 108 F HN -0.043 nan 8.300 nan 0.000 0.604 109 F N 2.433 122.345 119.950 -0.062 0.000 2.495 109 F HA 0.248 4.777 4.527 0.002 0.000 0.365 109 F C 0.132 175.826 175.800 -0.176 0.000 1.090 109 F CA -0.187 57.583 58.000 -0.382 0.000 1.235 109 F CB 0.199 38.964 39.000 -0.392 0.000 1.119 109 F HN -0.237 nan 8.300 nan 0.000 0.562 110 I N 2.905 123.268 120.570 -0.346 0.000 2.359 110 I HA 0.124 4.295 4.170 0.002 0.000 0.294 110 I C -0.018 175.757 176.117 -0.571 0.000 0.987 110 I CA -0.885 60.210 61.300 -0.341 0.000 1.225 110 I CB 1.278 39.090 38.000 -0.314 0.000 1.366 110 I HN 0.514 nan 8.210 nan 0.000 0.466 111 N N 4.647 122.771 118.700 -0.959 0.000 2.434 111 N HA 0.157 4.898 4.740 0.002 0.000 0.268 111 N C 0.801 175.989 175.510 -0.537 0.000 1.256 111 N CA 1.305 53.689 53.050 -1.111 0.000 0.914 111 N CB 0.473 38.100 38.487 -1.434 0.000 1.088 111 N HN 0.859 nan 8.380 nan 0.000 0.478 112 G N 2.058 110.605 108.800 -0.420 0.000 2.137 112 G HA2 -0.300 3.661 3.960 0.002 0.000 0.237 112 G HA3 -0.300 3.661 3.960 0.002 0.000 0.237 112 G C 0.897 175.632 174.900 -0.275 0.000 1.002 112 G CA 0.673 45.608 45.100 -0.276 0.000 0.702 112 G HN 0.864 nan 8.290 nan 0.000 0.515 113 S N -0.753 114.692 115.700 -0.425 0.000 2.446 113 S HA 0.057 4.528 4.470 0.002 0.000 0.225 113 S C 1.337 175.745 174.600 -0.321 0.000 1.016 113 S CA 1.328 59.295 58.200 -0.389 0.000 0.943 113 S CB -0.241 62.461 63.200 -0.830 0.000 0.786 113 S HN 1.439 nan 8.310 nan 0.000 0.508 114 N N 0.139 118.557 118.700 -0.469 0.000 2.965 114 N HA -0.121 4.620 4.740 0.002 0.000 0.232 114 N C -0.513 174.641 175.510 -0.593 0.000 0.913 114 N CA 0.927 53.708 53.050 -0.448 0.000 0.981 114 N CB -1.221 37.117 38.487 -0.249 0.000 1.077 114 N HN 0.855 nan 8.380 nan 0.000 0.589 115 W N 0.260 121.248 121.300 -0.519 0.000 2.689 115 W HA 0.634 5.295 4.660 0.002 0.000 0.340 115 W C -0.225 176.163 176.519 -0.219 0.000 1.060 115 W CA -0.536 56.548 57.345 -0.434 0.000 1.218 115 W CB 0.546 29.815 29.460 -0.319 0.000 1.410 115 W HN -0.081 nan 8.180 nan 0.000 0.528 116 E N 1.467 121.784 120.200 0.196 0.000 2.660 116 E HA 0.367 4.719 4.350 0.002 0.000 0.216 116 E C 0.479 177.296 176.600 0.361 0.000 0.986 116 E CA -0.066 56.407 56.400 0.122 0.000 1.037 116 E CB 1.369 31.040 29.700 -0.049 0.000 1.041 116 E HN 0.643 nan 8.360 nan 0.000 0.480 117 G N 0.154 109.250 108.800 0.494 0.000 2.600 117 G HA2 0.651 4.613 3.960 0.002 0.000 0.293 117 G HA3 0.651 4.613 3.960 0.002 0.000 0.293 117 G C -1.768 173.250 174.900 0.196 0.000 1.408 117 G CA -0.694 44.599 45.100 0.321 0.000 0.782 117 G HN 0.076 nan 8.290 nan 0.000 0.482 118 I N -0.460 120.189 120.570 0.131 0.000 2.619 118 I HA 0.667 4.839 4.170 0.002 0.000 0.292 118 I C -1.752 174.471 176.117 0.177 0.000 1.100 118 I CA -1.214 60.116 61.300 0.050 0.000 1.043 118 I CB 2.194 40.278 38.000 0.139 0.000 1.239 118 I HN 0.487 nan 8.210 nan 0.000 0.420 119 L N 7.727 128.985 121.223 0.058 0.000 2.324 119 L HA 0.661 5.002 4.340 0.002 0.000 0.274 119 L C -0.074 176.796 176.870 -0.002 0.000 1.012 119 L CA -0.043 54.810 54.840 0.022 0.000 0.859 119 L CB 1.032 42.953 42.059 -0.230 0.000 1.224 119 L HN 0.634 nan 8.230 nan 0.000 0.429 120 G N 5.082 113.947 108.800 0.108 0.000 2.360 120 G HA2 0.362 4.324 3.960 0.002 0.000 0.279 120 G HA3 0.362 4.324 3.960 0.002 0.000 0.279 120 G C 0.457 175.380 174.900 0.038 0.000 1.189 120 G CA -0.381 44.775 45.100 0.093 0.000 0.941 120 G HN 0.745 nan 8.290 nan 0.000 0.445 121 L N 1.980 123.186 121.223 -0.028 0.000 2.607 121 L HA 0.244 4.585 4.340 0.002 0.000 0.228 121 L C 1.940 178.831 176.870 0.035 0.000 1.123 121 L CA -0.102 54.689 54.840 -0.082 0.000 0.890 121 L CB -0.092 41.737 42.059 -0.384 0.000 1.103 121 L HN 0.589 nan 8.230 nan 0.000 0.468 122 A N -0.801 122.020 122.820 0.002 0.000 2.296 122 A HA 0.378 4.699 4.320 0.002 0.000 0.276 122 A C -0.601 176.793 177.584 -0.317 0.000 1.356 122 A CA -0.133 51.739 52.037 -0.274 0.000 0.825 122 A CB -0.015 18.872 19.000 -0.188 0.000 1.308 122 A HN 0.092 nan 8.150 nan 0.000 0.515 123 Y N -1.775 118.426 120.300 -0.165 0.000 2.326 123 Y HA 0.426 4.977 4.550 0.002 0.000 0.324 123 Y C 1.665 177.555 175.900 -0.015 0.000 1.291 123 Y CA 0.170 58.240 58.100 -0.049 0.000 1.348 123 Y CB 0.785 39.221 38.460 -0.039 0.000 1.294 123 Y HN 0.658 nan 8.280 nan 0.000 0.525 124 A N 0.781 123.722 122.820 0.202 0.000 1.986 124 A HA -0.281 4.040 4.320 0.002 0.000 0.220 124 A C 1.975 179.613 177.584 0.089 0.000 1.171 124 A CA 2.017 54.125 52.037 0.118 0.000 0.640 124 A CB -0.784 18.281 19.000 0.109 0.000 0.811 124 A HN 0.911 nan 8.150 nan 0.000 0.451 125 E N 0.582 120.848 120.200 0.110 0.000 2.187 125 E HA -0.204 4.148 4.350 0.002 0.000 0.199 125 E C 1.400 178.044 176.600 0.072 0.000 1.004 125 E CA 1.777 58.231 56.400 0.091 0.000 0.813 125 E CB -0.425 29.353 29.700 0.129 0.000 0.736 125 E HN 0.824 nan 8.360 nan 0.000 0.468 126 I N -3.060 117.520 120.570 0.017 0.000 3.974 126 I HA 0.503 4.674 4.170 0.002 0.000 0.334 126 I C 0.470 176.540 176.117 -0.078 0.000 1.437 126 I CA -0.492 60.759 61.300 -0.081 0.000 1.113 126 I CB 0.279 38.068 38.000 -0.352 0.000 1.063 126 I HN 0.014 nan 8.210 nan 0.000 0.400 127 A N 1.947 124.757 122.820 -0.018 0.000 2.407 127 A HA 0.619 4.940 4.320 0.002 0.000 0.248 127 A C 0.060 177.633 177.584 -0.018 0.000 1.082 127 A CA -0.277 51.760 52.037 -0.000 0.000 0.785 127 A CB 0.428 19.456 19.000 0.046 0.000 1.020 127 A HN 0.336 nan 8.150 nan 0.000 0.489 128 R N 1.948 122.427 120.500 -0.035 0.000 2.604 128 R HA 0.399 4.740 4.340 0.002 0.000 0.287 128 R C -2.100 174.200 176.300 0.001 0.000 0.970 128 R CA -2.448 53.619 56.100 -0.055 0.000 0.946 128 R CB 0.922 31.125 30.300 -0.162 0.000 1.127 128 R HN 0.555 nan 8.270 nan 0.000 0.473 129 P HA -0.052 nan 4.420 nan 0.000 0.231 129 P C -0.342 176.961 177.300 0.005 0.000 1.168 129 P CA 1.018 64.119 63.100 0.002 0.000 0.779 129 P CB 0.588 32.300 31.700 0.020 0.000 0.844 130 D N -0.631 119.778 120.400 0.015 0.000 2.665 130 D HA -0.018 4.623 4.640 0.002 0.000 0.287 130 D C -0.588 175.728 176.300 0.026 0.000 1.266 130 D CA -0.421 53.589 54.000 0.017 0.000 0.830 130 D CB 0.207 41.018 40.800 0.018 0.000 1.356 130 D HN -0.241 nan 8.370 nan 0.000 0.437 131 D N -0.927 119.489 120.400 0.027 0.000 2.390 131 D HA -0.095 4.546 4.640 0.002 0.000 0.235 131 D C 1.395 177.719 176.300 0.040 0.000 1.040 131 D CA 0.824 54.846 54.000 0.037 0.000 0.923 131 D CB -0.149 40.672 40.800 0.034 0.000 0.886 131 D HN 0.277 nan 8.370 nan 0.000 0.532 132 S N -0.676 115.046 115.700 0.036 0.000 2.478 132 S HA 0.005 4.476 4.470 0.002 0.000 0.222 132 S C 0.825 175.452 174.600 0.045 0.000 1.008 132 S CA -0.574 57.647 58.200 0.035 0.000 0.928 132 S CB -0.369 62.848 63.200 0.029 0.000 0.781 132 S HN 0.233 nan 8.310 nan 0.000 0.518 133 L N 3.568 124.823 121.223 0.053 0.000 2.385 133 L HA 0.356 4.697 4.340 0.002 0.000 0.285 133 L C 0.231 177.149 176.870 0.080 0.000 1.125 133 L CA -0.181 54.701 54.840 0.069 0.000 0.890 133 L CB -0.190 41.917 42.059 0.079 0.000 1.251 133 L HN 0.308 nan 8.230 nan 0.000 0.445 134 E N 6.394 126.638 120.200 0.073 0.000 2.585 134 E HA 0.039 4.390 4.350 0.002 0.000 0.252 134 E C -2.116 174.544 176.600 0.100 0.000 0.981 134 E CA -1.280 55.165 56.400 0.074 0.000 0.943 134 E CB 0.527 30.256 29.700 0.047 0.000 0.923 134 E HN 0.431 nan 8.360 nan 0.000 0.486 135 P HA -0.044 nan 4.420 nan 0.000 0.272 135 P C -0.026 177.356 177.300 0.138 0.000 1.230 135 P CA -0.169 63.019 63.100 0.147 0.000 0.788 135 P CB 0.372 32.149 31.700 0.128 0.000 0.949 136 F N 1.800 121.774 119.950 0.040 0.000 2.091 136 F HA -0.240 4.289 4.527 0.002 0.000 0.299 136 F C 1.954 177.714 175.800 -0.066 0.000 1.103 136 F CA 1.585 59.550 58.000 -0.059 0.000 1.228 136 F CB -0.699 38.154 39.000 -0.245 0.000 0.984 136 F HN 0.211 nan 8.300 nan 0.000 0.477 137 F N 1.241 121.120 119.950 -0.119 0.000 2.234 137 F HA -0.142 4.386 4.527 0.002 0.000 0.299 137 F C 1.982 177.671 175.800 -0.184 0.000 1.087 137 F CA 2.071 59.953 58.000 -0.196 0.000 1.340 137 F CB -0.649 38.319 39.000 -0.053 0.000 1.031 137 F HN 0.018 nan 8.300 nan 0.000 0.500 138 D N -0.976 119.435 120.400 0.019 0.000 2.097 138 D HA -0.178 4.463 4.640 0.002 0.000 0.195 138 D C 2.384 178.593 176.300 -0.151 0.000 0.989 138 D CA 1.735 55.735 54.000 -0.001 0.000 0.827 138 D CB -0.214 40.624 40.800 0.064 0.000 0.966 138 D HN 0.134 nan 8.370 nan 0.000 0.456 139 S N 0.235 115.802 115.700 -0.222 0.000 2.359 139 S HA -0.152 4.319 4.470 0.002 0.000 0.224 139 S C 1.819 176.187 174.600 -0.387 0.000 1.035 139 S CA 0.496 58.538 58.200 -0.264 0.000 1.018 139 S CB -0.355 62.690 63.200 -0.258 0.000 0.876 139 S HN 0.191 nan 8.310 nan 0.000 0.448 140 L N 1.978 122.809 121.223 -0.654 0.000 2.012 140 L HA -0.085 4.257 4.340 0.002 0.000 0.210 140 L C 2.181 178.767 176.870 -0.472 0.000 1.073 140 L CA 1.709 56.144 54.840 -0.676 0.000 0.748 140 L CB -0.718 40.744 42.059 -0.995 0.000 0.891 140 L HN 0.147 nan 8.230 nan 0.000 0.431 141 V N -0.428 119.207 119.914 -0.465 0.000 2.427 141 V HA -0.261 3.861 4.120 0.002 0.000 0.248 141 V C 2.577 178.576 176.094 -0.160 0.000 1.051 141 V CA 1.975 64.115 62.300 -0.267 0.000 1.048 141 V CB -0.680 31.052 31.823 -0.152 0.000 0.666 141 V HN 0.457 nan 8.190 nan 0.000 0.456 142 K N -0.402 119.908 120.400 -0.152 0.000 2.155 142 K HA -0.109 4.212 4.320 0.002 0.000 0.203 142 K C 2.103 178.626 176.600 -0.127 0.000 1.052 142 K CA 1.101 57.326 56.287 -0.104 0.000 0.948 142 K CB -0.074 32.380 32.500 -0.077 0.000 0.728 142 K HN 0.519 nan 8.250 nan 0.000 0.448 143 Q N 0.070 119.770 119.800 -0.167 0.000 2.424 143 Q HA -0.010 4.331 4.340 0.002 0.000 0.204 143 Q C 0.669 176.545 176.000 -0.208 0.000 0.933 143 Q CA 0.640 56.343 55.803 -0.166 0.000 0.929 143 Q CB 0.759 29.404 28.738 -0.156 0.000 1.037 143 Q HN 0.306 nan 8.270 nan 0.000 0.511 144 T N -4.432 109.983 114.554 -0.233 0.000 2.693 144 T HA 0.266 4.618 4.350 0.002 0.000 0.278 144 T C 0.041 174.580 174.700 -0.267 0.000 0.994 144 T CA -0.728 61.209 62.100 -0.272 0.000 1.033 144 T CB 0.820 69.577 68.868 -0.185 0.000 1.342 144 T HN 0.079 nan 8.240 nan 0.000 0.538 145 H N -1.183 117.857 119.070 -0.050 0.000 2.586 145 H HA 0.456 5.013 4.556 0.002 0.000 0.273 145 H C 0.249 175.563 175.328 -0.024 0.000 0.997 145 H CA -0.431 55.599 56.048 -0.030 0.000 1.177 145 H CB 0.359 30.112 29.762 -0.014 0.000 1.471 145 H HN 0.220 nan 8.280 nan 0.000 0.538 146 V N 3.689 123.626 119.914 0.038 0.000 2.509 146 V HA -0.037 4.084 4.120 0.002 0.000 0.297 146 V C -1.794 174.328 176.094 0.046 0.000 1.014 146 V CA -1.092 61.220 62.300 0.020 0.000 1.127 146 V CB 0.306 32.087 31.823 -0.071 0.000 0.925 146 V HN 0.185 nan 8.190 nan 0.000 0.480 147 P HA 0.020 nan 4.420 nan 0.000 0.268 147 P C -0.011 177.408 177.300 0.198 0.000 1.208 147 P CA -0.167 63.007 63.100 0.123 0.000 0.777 147 P CB 0.295 32.066 31.700 0.118 0.000 0.875 148 N N 2.892 121.718 118.700 0.210 0.000 3.103 148 N HA 0.201 4.943 4.740 0.002 0.000 0.305 148 N C -0.768 174.942 175.510 0.333 0.000 1.232 148 N CA 0.076 53.330 53.050 0.340 0.000 1.190 148 N CB -1.260 37.376 38.487 0.249 0.000 1.461 148 N HN 0.323 nan 8.380 nan 0.000 0.538 149 L N -1.361 120.097 121.223 0.393 0.000 2.866 149 L HA 0.702 5.044 4.340 0.002 0.000 0.262 149 L C -1.708 175.296 176.870 0.223 0.000 0.986 149 L CA -1.218 53.711 54.840 0.149 0.000 0.925 149 L CB 1.094 43.183 42.059 0.050 0.000 1.484 149 L HN 0.002 nan 8.230 nan 0.000 0.414 150 F N -0.450 119.445 119.950 -0.092 0.000 2.686 150 F HA 0.943 5.471 4.527 0.002 0.000 0.311 150 F C -0.921 174.829 175.800 -0.085 0.000 1.128 150 F CA -0.294 57.655 58.000 -0.086 0.000 0.946 150 F CB 1.516 40.380 39.000 -0.226 0.000 1.336 150 F HN 0.741 nan 8.300 nan 0.000 0.457 151 S N 1.429 117.174 115.700 0.075 0.000 2.570 151 S HA 0.874 5.346 4.470 0.002 0.000 0.286 151 S C -1.569 173.041 174.600 0.017 0.000 1.099 151 S CA -0.854 57.257 58.200 -0.149 0.000 0.913 151 S CB 2.016 64.960 63.200 -0.425 0.000 1.085 151 S HN 0.861 nan 8.310 nan 0.000 0.480 152 L N 1.583 122.764 121.223 -0.071 0.000 2.385 152 L HA 0.576 4.917 4.340 0.002 0.000 0.273 152 L C -0.552 176.328 176.870 0.017 0.000 0.990 152 L CA -0.375 54.472 54.840 0.012 0.000 0.821 152 L CB 2.124 44.203 42.059 0.034 0.000 1.279 152 L HN 0.777 nan 8.230 nan 0.000 0.412 153 Q N 4.935 124.780 119.800 0.075 0.000 2.401 153 Q HA 0.481 4.822 4.340 0.002 0.000 0.260 153 Q C -1.757 174.182 176.000 -0.101 0.000 1.034 153 Q CA -0.533 55.324 55.803 0.091 0.000 0.737 153 Q CB 1.310 30.136 28.738 0.147 0.000 1.227 153 Q HN 0.620 nan 8.270 nan 0.000 0.488 154 L N 3.334 124.444 121.223 -0.190 0.000 2.275 154 L HA 0.534 4.875 4.340 0.002 0.000 0.288 154 L C -0.521 176.258 176.870 -0.152 0.000 1.046 154 L CA -0.821 53.769 54.840 -0.417 0.000 0.805 154 L CB 1.259 42.907 42.059 -0.685 0.000 1.193 154 L HN 0.619 nan 8.230 nan 0.000 0.426 155 c N 2.506 121.095 118.600 -0.017 0.000 2.355 155 c HA 0.595 5.167 4.570 0.002 0.000 0.332 155 c C 1.448 175.732 174.090 0.325 0.000 1.255 155 c CA -0.595 55.768 56.329 0.057 0.000 1.792 155 c CB 0.962 43.383 42.510 -0.149 0.000 2.300 155 c HN 1.032 nan 8.230 nan 0.000 0.515 156 G N 1.815 110.846 108.800 0.385 0.000 2.781 156 G HA2 0.469 4.431 3.960 0.002 0.000 0.157 156 G HA3 0.469 4.431 3.960 0.002 0.000 0.157 156 G C 0.109 175.164 174.900 0.258 0.000 1.823 156 G CA 0.806 46.088 45.100 0.304 0.000 0.932 156 G HN 1.121 nan 8.290 nan 0.000 0.398 157 A N -3.346 119.514 122.820 0.066 0.000 2.387 157 A HA 0.675 4.996 4.320 0.002 0.000 0.303 157 A C 0.838 178.162 177.584 -0.433 0.000 1.145 157 A CA 0.418 52.410 52.037 -0.076 0.000 0.801 157 A CB 1.007 19.980 19.000 -0.045 0.000 1.342 157 A HN 2.348 nan 8.150 nan 0.000 0.440 158 G N -1.427 107.167 108.800 -0.344 0.000 2.141 158 G HA2 -0.143 3.819 3.960 0.002 0.000 0.242 158 G HA3 -0.143 3.819 3.960 0.002 0.000 0.242 158 G C -0.377 174.193 174.900 -0.550 0.000 0.982 158 G CA 0.401 45.230 45.100 -0.451 0.000 0.662 158 G HN 0.806 nan 8.290 nan 0.000 0.527 159 F N 2.057 122.005 119.950 -0.002 0.000 2.467 159 F HA 0.610 5.138 4.527 0.002 0.000 0.336 159 F C -0.392 175.407 175.800 -0.002 0.000 1.123 159 F CA -2.451 55.546 58.000 -0.005 0.000 0.964 159 F CB 1.040 40.034 39.000 -0.009 0.000 1.136 159 F HN 0.033 nan 8.300 nan 0.000 0.447 169 S N -0.386 115.311 115.700 -0.005 0.000 2.526 169 S HA 0.450 4.921 4.470 0.002 0.000 0.220 169 S C 0.553 175.157 174.600 0.007 0.000 1.017 169 S CA 0.691 58.890 58.200 -0.003 0.000 0.930 169 S CB -0.431 62.763 63.200 -0.010 0.000 0.856 169 S HN 2.198 nan 8.310 nan 0.000 0.497 170 V N -1.919 117.983 119.914 -0.021 0.000 3.001 170 V HA 1.020 5.142 4.120 0.002 0.000 0.314 170 V C -0.045 176.071 176.094 0.036 0.000 1.099 170 V CA -0.122 62.189 62.300 0.017 0.000 0.989 170 V CB 1.281 33.044 31.823 -0.101 0.000 1.040 170 V HN 0.389 nan 8.190 nan 0.000 0.434 171 G N -0.462 108.441 108.800 0.172 0.000 2.788 171 G HA2 0.981 4.942 3.960 0.002 0.000 0.293 171 G HA3 0.981 4.942 3.960 0.002 0.000 0.293 171 G C -0.382 174.629 174.900 0.185 0.000 1.392 171 G CA -0.223 44.960 45.100 0.138 0.000 0.810 171 G HN 1.920 nan 8.290 nan 0.000 0.508 172 G N -1.594 107.242 108.800 0.060 0.000 2.317 172 G HA2 0.577 4.538 3.960 0.002 0.000 0.293 172 G HA3 0.577 4.538 3.960 0.002 0.000 0.293 172 G C -1.343 173.537 174.900 -0.033 0.000 1.287 172 G CA 0.189 45.275 45.100 -0.023 0.000 0.850 172 G HN 1.296 nan 8.290 nan 0.000 0.515 173 S N -0.462 115.218 115.700 -0.034 0.000 2.536 173 S HA 0.703 5.175 4.470 0.002 0.000 0.287 173 S C -0.537 174.080 174.600 0.028 0.000 1.101 173 S CA -0.519 57.683 58.200 0.004 0.000 0.950 173 S CB 1.760 64.975 63.200 0.026 0.000 1.056 173 S HN 0.865 nan 8.310 nan 0.000 0.481 174 M N 4.257 123.879 119.600 0.037 0.000 2.046 174 M HA 0.481 4.962 4.480 0.002 0.000 0.309 174 M C -1.767 174.592 176.300 0.099 0.000 0.935 174 M CA -0.673 54.659 55.300 0.053 0.000 0.915 174 M CB 0.245 32.839 32.600 -0.009 0.000 1.474 174 M HN 0.447 nan 8.290 nan 0.000 0.415 175 I N 6.708 127.368 120.570 0.150 0.000 2.291 175 I HA 0.252 4.424 4.170 0.002 0.000 0.292 175 I C -0.168 176.070 176.117 0.201 0.000 1.064 175 I CA -0.297 61.101 61.300 0.163 0.000 1.269 175 I CB 0.120 38.234 38.000 0.190 0.000 1.418 175 I HN 0.736 nan 8.210 nan 0.000 0.485 176 I N 5.524 126.211 120.570 0.194 0.000 2.337 176 I HA 0.370 4.541 4.170 0.002 0.000 0.291 176 I C 1.189 177.452 176.117 0.244 0.000 1.046 176 I CA 0.180 61.642 61.300 0.270 0.000 1.324 176 I CB 0.968 39.103 38.000 0.225 0.000 1.409 176 I HN 0.865 nan 8.210 nan 0.000 0.494 177 G N 3.854 112.844 108.800 0.316 0.000 2.159 177 G HA2 -0.051 3.911 3.960 0.002 0.000 0.227 177 G HA3 -0.051 3.911 3.960 0.002 0.000 0.227 177 G C 0.192 175.195 174.900 0.172 0.000 0.986 177 G CA -0.277 44.963 45.100 0.234 0.000 0.651 177 G HN 1.180 nan 8.290 nan 0.000 0.523 178 G N -1.247 107.650 108.800 0.161 0.000 2.427 178 G HA2 0.590 4.552 3.960 0.002 0.000 0.306 178 G HA3 0.590 4.552 3.960 0.002 0.000 0.306 178 G C -1.587 173.380 174.900 0.111 0.000 1.280 178 G CA -0.379 44.794 45.100 0.121 0.000 0.837 178 G HN 0.771 nan 8.290 nan 0.000 0.482 179 I N 1.017 121.650 120.570 0.104 0.000 2.436 179 I HA 0.330 4.502 4.170 0.002 0.000 0.289 179 I C -1.305 174.873 176.117 0.103 0.000 1.010 179 I CA -0.645 60.729 61.300 0.123 0.000 1.098 179 I CB 2.223 40.236 38.000 0.020 0.000 1.266 179 I HN 0.357 nan 8.210 nan 0.000 0.434 180 D N 5.635 126.132 120.400 0.162 0.000 2.427 180 D HA 0.168 4.809 4.640 0.002 0.000 0.226 180 D C 1.068 177.331 176.300 -0.061 0.000 1.076 180 D CA -0.219 53.811 54.000 0.050 0.000 0.849 180 D CB 0.742 41.565 40.800 0.038 0.000 1.052 180 D HN 0.510 nan 8.370 nan 0.000 0.515 181 H N 1.699 120.780 119.070 0.019 0.000 2.489 181 H HA -0.125 4.433 4.556 0.002 0.000 0.295 181 H C 1.813 176.900 175.328 -0.401 0.000 1.082 181 H CA 1.414 57.340 56.048 -0.203 0.000 1.295 181 H CB 0.293 29.959 29.762 -0.161 0.000 1.380 181 H HN 0.411 nan 8.280 nan 0.000 0.548 182 S N 0.528 116.142 115.700 -0.142 0.000 2.522 182 S HA 0.006 4.478 4.470 0.002 0.000 0.227 182 S C 1.890 176.351 174.600 -0.232 0.000 0.986 182 S CA 0.129 58.225 58.200 -0.172 0.000 0.929 182 S CB -0.407 62.736 63.200 -0.096 0.000 0.769 182 S HN 0.298 nan 8.310 nan 0.000 0.529 183 L N 0.444 121.475 121.223 -0.320 0.000 2.591 183 L HA 0.306 4.647 4.340 0.002 0.000 0.228 183 L C 0.414 177.088 176.870 -0.326 0.000 1.133 183 L CA -0.148 54.459 54.840 -0.389 0.000 0.880 183 L CB -0.446 41.238 42.059 -0.625 0.000 1.033 183 L HN 0.601 nan 8.230 nan 0.000 0.450 184 Y N -2.388 117.688 120.300 -0.373 0.000 2.655 184 Y HA 0.669 5.220 4.550 0.002 0.000 0.336 184 Y C -0.387 175.455 175.900 -0.096 0.000 1.154 184 Y CA -1.487 56.489 58.100 -0.207 0.000 1.055 184 Y CB 1.000 39.372 38.460 -0.146 0.000 1.295 184 Y HN -0.103 nan 8.280 nan 0.000 0.465 185 T N -0.927 113.672 114.554 0.076 0.000 2.916 185 T HA 0.800 5.151 4.350 0.002 0.000 0.292 185 T C 0.331 175.126 174.700 0.159 0.000 1.055 185 T CA -0.258 61.840 62.100 -0.005 0.000 1.009 185 T CB 1.089 69.936 68.868 -0.035 0.000 1.118 185 T HN 2.352 nan 8.240 nan 0.000 0.497 186 G N 1.440 110.302 108.800 0.103 0.000 2.642 186 G HA2 -0.034 3.928 3.960 0.002 0.000 0.231 186 G HA3 -0.034 3.928 3.960 0.002 0.000 0.231 186 G C -0.247 174.789 174.900 0.227 0.000 1.338 186 G CA -0.310 44.881 45.100 0.151 0.000 0.883 186 G HN 1.283 nan 8.290 nan 0.000 0.570 187 S N -0.657 115.152 115.700 0.181 0.000 2.617 187 S HA 0.667 5.138 4.470 0.002 0.000 0.283 187 S C 0.388 174.962 174.600 -0.043 0.000 1.189 187 S CA -0.562 57.674 58.200 0.060 0.000 1.036 187 S CB 1.518 64.653 63.200 -0.108 0.000 1.014 187 S HN 0.648 nan 8.310 nan 0.000 0.522 188 L N 1.944 123.029 121.223 -0.231 0.000 2.292 188 L HA 0.380 4.721 4.340 0.002 0.000 0.284 188 L C -1.138 175.333 176.870 -0.665 0.000 1.065 188 L CA -0.251 54.319 54.840 -0.451 0.000 0.806 188 L CB 0.574 42.301 42.059 -0.553 0.000 1.175 188 L HN 0.654 nan 8.230 nan 0.000 0.431 189 W N 2.881 123.761 121.300 -0.699 0.000 2.529 189 W HA 0.444 5.105 4.660 0.002 0.000 0.321 189 W C -0.709 175.230 176.519 -0.966 0.000 1.047 189 W CA -0.236 56.578 57.345 -0.886 0.000 1.216 189 W CB 1.039 29.597 29.460 -1.502 0.000 1.357 189 W HN 0.217 nan 8.180 nan 0.000 0.489 190 Y N 1.564 121.771 120.300 -0.155 0.000 2.387 190 Y HA 0.545 5.097 4.550 0.002 0.000 0.336 190 Y C 0.567 176.714 175.900 0.411 0.000 1.067 190 Y CA -0.745 57.407 58.100 0.085 0.000 1.114 190 Y CB 2.117 40.578 38.460 0.001 0.000 1.208 190 Y HN 0.147 nan 8.280 nan 0.000 0.458 191 T N 4.633 119.532 114.554 0.576 0.000 2.841 191 T HA 0.490 4.841 4.350 0.002 0.000 0.283 191 T C -2.900 171.973 174.700 0.288 0.000 1.000 191 T CA -2.606 59.760 62.100 0.443 0.000 0.977 191 T CB 1.071 70.154 68.868 0.358 0.000 0.979 191 T HN 0.235 nan 8.240 nan 0.000 0.446 192 P HA 0.261 nan 4.420 nan 0.000 0.268 192 P C -0.527 176.875 177.300 0.169 0.000 1.205 192 P CA -0.159 63.039 63.100 0.164 0.000 0.771 192 P CB 0.302 32.080 31.700 0.129 0.000 0.858 193 I N 3.688 124.360 120.570 0.170 0.000 2.379 193 I HA 0.145 4.316 4.170 0.002 0.000 0.290 193 I C 1.975 178.189 176.117 0.162 0.000 1.063 193 I CA -0.068 61.356 61.300 0.207 0.000 1.351 193 I CB 0.616 38.768 38.000 0.254 0.000 1.410 193 I HN 0.442 nan 8.210 nan 0.000 0.505 194 R N 5.802 126.410 120.500 0.180 0.000 2.073 194 R HA -0.018 4.323 4.340 0.002 0.000 0.234 194 R C 0.795 177.163 176.300 0.113 0.000 1.134 194 R CA 1.355 57.543 56.100 0.147 0.000 0.952 194 R CB 0.278 30.685 30.300 0.178 0.000 0.850 194 R HN 0.597 nan 8.270 nan 0.000 0.433 195 R N 0.147 120.751 120.500 0.174 0.000 2.566 195 R HA 0.101 4.442 4.340 0.002 0.000 0.271 195 R C -1.594 174.804 176.300 0.164 0.000 1.071 195 R CA -0.465 55.680 56.100 0.076 0.000 0.915 195 R CB 1.605 31.860 30.300 -0.075 0.000 1.228 195 R HN 0.059 nan 8.270 nan 0.000 0.449 196 E N 4.975 125.095 120.200 -0.132 0.000 1.775 196 E HA 0.059 4.410 4.350 0.002 0.000 0.266 196 E C -0.212 176.310 176.600 -0.130 0.000 1.191 196 E CA 0.107 56.175 56.400 -0.554 0.000 1.048 196 E CB 0.202 29.280 29.700 -1.037 0.000 1.081 196 E HN 0.486 nan 8.360 nan 0.000 0.434 197 W N 1.677 122.902 121.300 -0.125 0.000 4.565 197 W HA 0.177 4.838 4.660 0.002 0.000 0.169 197 W C -0.300 176.216 176.519 -0.005 0.000 3.393 197 W CA -0.283 57.039 57.345 -0.037 0.000 1.387 197 W CB -0.465 28.968 29.460 -0.044 0.000 1.999 197 W HN 0.053 nan 8.180 nan 0.000 0.487 198 Y N 0.508 120.499 120.300 -0.514 0.000 2.344 198 Y HA 0.340 4.892 4.550 0.002 0.000 0.330 198 Y C -0.162 175.624 175.900 -0.190 0.000 1.330 198 Y CA -0.352 57.490 58.100 -0.430 0.000 1.479 198 Y CB 0.138 38.188 38.460 -0.683 0.000 1.428 198 Y HN -0.165 nan 8.280 nan 0.000 0.544 199 Y N 1.005 121.478 120.300 0.288 0.000 2.632 199 Y HA 0.128 4.679 4.550 0.002 0.000 0.336 199 Y C 0.243 176.278 175.900 0.225 0.000 1.237 199 Y CA -0.363 57.932 58.100 0.325 0.000 1.595 199 Y CB -0.099 38.579 38.460 0.363 0.000 1.508 199 Y HN 0.398 nan 8.280 nan 0.000 0.480 200 E N 3.120 123.505 120.200 0.308 0.000 2.259 200 E HA 0.467 4.818 4.350 0.002 0.000 0.281 200 E C -0.796 175.954 176.600 0.249 0.000 1.027 200 E CA -0.566 55.991 56.400 0.262 0.000 0.838 200 E CB 0.830 30.776 29.700 0.409 0.000 1.066 200 E HN 0.430 nan 8.360 nan 0.000 0.401 201 V N 1.641 121.667 119.914 0.187 0.000 3.164 201 V HA 0.638 4.760 4.120 0.002 0.000 0.313 201 V C -0.446 175.715 176.094 0.112 0.000 1.188 201 V CA -1.022 61.368 62.300 0.150 0.000 1.058 201 V CB 1.642 33.543 31.823 0.130 0.000 1.110 201 V HN 0.631 nan 8.190 nan 0.000 0.453 202 I N 1.506 122.121 120.570 0.076 0.000 2.418 202 I HA 0.478 4.649 4.170 0.002 0.000 0.287 202 I C -0.765 175.354 176.117 0.005 0.000 1.008 202 I CA -0.434 60.904 61.300 0.064 0.000 1.104 202 I CB 1.840 39.886 38.000 0.078 0.000 1.264 202 I HN 0.501 nan 8.210 nan 0.000 0.438 203 I N 6.803 127.384 120.570 0.017 0.000 2.342 203 I HA 0.107 4.279 4.170 0.002 0.000 0.291 203 I C 1.119 177.262 176.117 0.043 0.000 1.010 203 I CA -0.240 61.036 61.300 -0.041 0.000 1.308 203 I CB 1.569 39.531 38.000 -0.064 0.000 1.400 203 I HN 0.484 nan 8.210 nan 0.000 0.488 204 V N 2.924 122.831 119.914 -0.011 0.000 3.643 204 V HA 0.413 4.534 4.120 0.002 0.000 0.280 204 V C 0.496 176.599 176.094 0.015 0.000 1.351 204 V CA 0.050 62.371 62.300 0.036 0.000 1.073 204 V CB -0.195 31.624 31.823 -0.007 0.000 0.863 204 V HN 0.892 nan 8.190 nan 0.000 0.436 205 R N -0.570 119.870 120.500 -0.100 0.000 2.739 205 R HA 0.643 4.985 4.340 0.002 0.000 0.266 205 R C -2.558 173.556 176.300 -0.309 0.000 1.044 205 R CA -0.351 55.620 56.100 -0.215 0.000 0.885 205 R CB 2.420 32.407 30.300 -0.522 0.000 1.260 205 R HN 0.031 nan 8.270 nan 0.000 0.477 206 V N 2.571 122.269 119.914 -0.361 0.000 2.686 206 V HA 0.483 4.604 4.120 0.002 0.000 0.306 206 V C -0.904 175.120 176.094 -0.116 0.000 1.065 206 V CA -0.721 61.398 62.300 -0.301 0.000 0.894 206 V CB 2.046 33.528 31.823 -0.569 0.000 1.004 206 V HN 0.776 nan 8.190 nan 0.000 0.424 207 E N 4.197 124.380 120.200 -0.028 0.000 2.317 207 E HA 0.673 5.024 4.350 0.002 0.000 0.270 207 E C -1.432 175.166 176.600 -0.003 0.000 0.885 207 E CA -0.806 55.594 56.400 -0.000 0.000 0.760 207 E CB 3.279 33.012 29.700 0.056 0.000 1.227 207 E HN 0.508 nan 8.360 nan 0.000 0.434 208 I N 2.592 123.167 120.570 0.007 0.000 2.439 208 I HA 0.204 4.375 4.170 0.002 0.000 0.285 208 I C -0.414 175.728 176.117 0.041 0.000 1.021 208 I CA -0.664 60.651 61.300 0.025 0.000 1.091 208 I CB 1.297 39.306 38.000 0.015 0.000 1.242 208 I HN 0.512 nan 8.210 nan 0.000 0.439 209 N N 4.919 123.655 118.700 0.061 0.000 2.727 209 N HA -0.196 4.545 4.740 0.002 0.000 0.249 209 N C 0.930 176.468 175.510 0.046 0.000 1.048 209 N CA 1.437 54.524 53.050 0.062 0.000 0.714 209 N CB -0.785 37.741 38.487 0.064 0.000 0.959 209 N HN 1.150 nan 8.380 nan 0.000 0.544 210 G N -1.406 107.420 108.800 0.043 0.000 2.162 210 G HA2 -0.367 3.594 3.960 0.002 0.000 0.260 210 G HA3 -0.367 3.594 3.960 0.002 0.000 0.260 210 G C -0.061 174.854 174.900 0.025 0.000 0.976 210 G CA 0.750 45.875 45.100 0.041 0.000 0.655 210 G HN 0.627 nan 8.290 nan 0.000 0.533 211 Q N 1.032 120.843 119.800 0.018 0.000 2.340 211 Q HA 0.493 4.834 4.340 0.002 0.000 0.259 211 Q C -0.223 175.774 176.000 -0.004 0.000 0.964 211 Q CA -0.635 55.172 55.803 0.006 0.000 0.900 211 Q CB 0.895 29.638 28.738 0.008 0.000 1.228 211 Q HN 0.270 nan 8.270 nan 0.000 0.449 212 D N 3.532 123.921 120.400 -0.018 0.000 2.425 212 D HA -0.040 4.602 4.640 0.002 0.000 0.247 212 D C 0.723 177.023 176.300 -0.000 0.000 1.147 212 D CA 0.270 54.253 54.000 -0.029 0.000 0.879 212 D CB 1.023 41.794 40.800 -0.048 0.000 1.179 212 D HN 0.760 nan 8.370 nan 0.000 0.456 213 L N 3.311 124.548 121.223 0.024 0.000 2.265 213 L HA -0.122 4.219 4.340 0.002 0.000 0.215 213 L C 1.330 178.234 176.870 0.057 0.000 1.117 213 L CA 0.675 55.549 54.840 0.057 0.000 0.782 213 L CB -0.313 41.821 42.059 0.125 0.000 0.914 213 L HN 0.702 nan 8.230 nan 0.000 0.441 214 K N 0.839 121.270 120.400 0.052 0.000 3.585 214 K HA -0.189 4.132 4.320 0.002 0.000 0.275 214 K C -0.695 175.905 176.600 -0.001 0.000 1.026 214 K CA 0.390 56.687 56.287 0.017 0.000 0.800 214 K CB -0.685 31.814 32.500 -0.003 0.000 1.401 214 K HN 0.245 nan 8.250 nan 0.000 0.453 215 M N 0.794 120.388 119.600 -0.011 0.000 2.593 215 M HA 0.207 4.689 4.480 0.002 0.000 0.290 215 M C -0.481 175.673 176.300 -0.243 0.000 1.244 215 M CA -1.027 54.188 55.300 -0.141 0.000 0.857 215 M CB 1.496 33.966 32.600 -0.216 0.000 1.738 215 M HN 0.153 nan 8.290 nan 0.000 0.461 216 D N 1.418 121.668 120.400 -0.250 0.000 2.434 216 D HA 0.024 4.666 4.640 0.002 0.000 0.252 216 D C 1.189 177.257 176.300 -0.388 0.000 1.185 216 D CA -0.068 53.798 54.000 -0.222 0.000 0.886 216 D CB 1.083 41.783 40.800 -0.165 0.000 1.148 216 D HN 0.859 nan 8.370 nan 0.000 0.483 217 c N 4.003 122.442 118.600 -0.268 0.000 2.409 217 c HA -0.064 4.508 4.570 0.002 0.000 0.284 217 c C 2.111 176.097 174.090 -0.173 0.000 1.354 217 c CA 0.080 56.265 56.329 -0.241 0.000 1.787 217 c CB -0.655 41.899 42.510 0.073 0.000 1.900 217 c HN 0.623 nan 8.230 nan 0.000 0.520 218 K N 0.722 121.053 120.400 -0.115 0.000 2.209 218 K HA -0.105 4.216 4.320 0.002 0.000 0.204 218 K C 2.136 178.710 176.600 -0.043 0.000 1.048 218 K CA 1.392 57.677 56.287 -0.004 0.000 0.940 218 K CB -0.153 32.370 32.500 0.038 0.000 0.729 218 K HN 0.570 nan 8.250 nan 0.000 0.451 219 E N 0.027 120.094 120.200 -0.222 0.000 2.150 219 E HA -0.167 4.184 4.350 0.002 0.000 0.193 219 E C 1.768 178.333 176.600 -0.058 0.000 0.985 219 E CA 1.212 57.494 56.400 -0.196 0.000 0.814 219 E CB -0.218 29.300 29.700 -0.304 0.000 0.752 219 E HN 0.538 nan 8.360 nan 0.000 0.466 220 Y N 0.797 121.118 120.300 0.035 0.000 2.352 220 Y HA -0.040 4.511 4.550 0.002 0.000 0.292 220 Y C 1.445 177.367 175.900 0.037 0.000 1.136 220 Y CA 0.405 58.521 58.100 0.026 0.000 1.227 220 Y CB 0.170 38.632 38.460 0.002 0.000 0.991 220 Y HN 0.010 nan 8.280 nan 0.000 0.545 221 N N -0.834 117.981 118.700 0.192 0.000 2.328 221 N HA -0.009 4.732 4.740 0.002 0.000 0.247 221 N C -1.168 174.418 175.510 0.127 0.000 1.165 221 N CA -0.039 53.103 53.050 0.154 0.000 0.873 221 N CB 0.201 38.793 38.487 0.175 0.000 1.125 221 N HN 0.206 nan 8.380 nan 0.000 0.513 222 Y N 2.993 123.233 120.300 -0.099 0.000 2.404 222 Y HA 0.135 4.686 4.550 0.002 0.000 0.344 222 Y C 0.761 176.514 175.900 -0.245 0.000 0.970 222 Y CA -1.226 56.677 58.100 -0.329 0.000 1.180 222 Y CB 0.522 38.779 38.460 -0.338 0.000 1.138 222 Y HN 0.038 nan 8.280 nan 0.000 0.510 223 D N 4.601 124.606 120.400 -0.659 0.000 2.342 223 D HA 0.105 4.746 4.640 0.002 0.000 0.221 223 D C -0.525 175.772 176.300 -0.004 0.000 1.101 223 D CA -0.004 53.683 54.000 -0.522 0.000 0.837 223 D CB 0.145 40.660 40.800 -0.475 0.000 0.938 223 D HN 0.661 nan 8.370 nan 0.000 0.508 224 K N -2.257 118.132 120.400 -0.018 0.000 2.772 224 K HA 0.457 4.778 4.320 0.002 0.000 0.292 224 K C -1.776 174.824 176.600 0.000 0.000 1.049 224 K CA -0.857 55.476 56.287 0.077 0.000 0.846 224 K CB 0.779 33.340 32.500 0.102 0.000 1.514 224 K HN -0.175 nan 8.250 nan 0.000 0.373 225 S N 0.890 116.608 115.700 0.031 0.000 2.594 225 S HA 0.669 5.141 4.470 0.002 0.000 0.296 225 S C -0.675 173.929 174.600 0.007 0.000 1.124 225 S CA -0.832 57.373 58.200 0.008 0.000 1.011 225 S CB 0.608 63.834 63.200 0.044 0.000 1.016 225 S HN 0.579 nan 8.310 nan 0.000 0.485 226 I N -0.624 119.929 120.570 -0.028 0.000 3.042 226 I HA 0.809 4.980 4.170 0.002 0.000 0.310 226 I C -1.335 174.838 176.117 0.093 0.000 1.117 226 I CA -1.269 60.045 61.300 0.023 0.000 1.003 226 I CB 1.879 39.813 38.000 -0.110 0.000 1.228 226 I HN 0.260 nan 8.210 nan 0.000 0.443 227 V N 2.553 122.587 119.914 0.200 0.000 2.347 227 V HA 0.392 4.514 4.120 0.002 0.000 0.280 227 V C -1.008 175.238 176.094 0.254 0.000 1.021 227 V CA 0.065 62.501 62.300 0.227 0.000 0.847 227 V CB 0.915 32.888 31.823 0.250 0.000 0.990 227 V HN 0.752 nan 8.190 nan 0.000 0.444 228 D N 2.979 123.483 120.400 0.174 0.000 2.421 228 D HA 0.223 4.864 4.640 0.002 0.000 0.254 228 D C 1.141 177.504 176.300 0.106 0.000 1.238 228 D CA -0.036 54.052 54.000 0.145 0.000 0.919 228 D CB 1.871 42.737 40.800 0.110 0.000 1.152 228 D HN 0.456 nan 8.370 nan 0.000 0.552 229 S N 1.459 117.207 115.700 0.080 0.000 2.469 229 S HA -0.046 4.426 4.470 0.002 0.000 0.238 229 S C 1.817 176.447 174.600 0.049 0.000 0.998 229 S CA 0.782 59.009 58.200 0.045 0.000 0.957 229 S CB -0.065 63.118 63.200 -0.030 0.000 0.764 229 S HN 0.416 nan 8.310 nan 0.000 0.514 230 G N 0.234 109.051 108.800 0.029 0.000 2.985 230 G HA2 0.288 4.250 3.960 0.002 0.000 0.209 230 G HA3 0.288 4.250 3.960 0.002 0.000 0.209 230 G C 0.103 175.015 174.900 0.021 0.000 1.165 230 G CA 0.006 45.103 45.100 -0.005 0.000 0.776 230 G HN 0.476 nan 8.290 nan 0.000 0.541 231 T N -0.011 114.574 114.554 0.052 0.000 2.797 231 T HA 0.375 4.726 4.350 0.002 0.000 0.279 231 T C 1.279 176.019 174.700 0.066 0.000 0.991 231 T CA -0.366 61.764 62.100 0.051 0.000 0.979 231 T CB 1.989 70.884 68.868 0.045 0.000 0.943 231 T HN -0.038 nan 8.240 nan 0.000 0.444 232 T N 3.272 117.862 114.554 0.059 0.000 2.732 232 T HA -0.008 4.343 4.350 0.002 0.000 0.261 232 T C 1.117 175.853 174.700 0.061 0.000 1.040 232 T CA 0.962 63.104 62.100 0.071 0.000 1.145 232 T CB -0.072 68.830 68.868 0.056 0.000 0.866 232 T HN 0.431 nan 8.240 nan 0.000 0.427 233 N N 1.052 119.770 118.700 0.030 0.000 2.413 233 N HA 0.389 5.131 4.740 0.002 0.000 0.266 233 N C -0.724 174.788 175.510 0.004 0.000 1.238 233 N CA -0.720 52.333 53.050 0.005 0.000 0.972 233 N CB 0.240 38.707 38.487 -0.034 0.000 1.210 233 N HN 0.105 nan 8.380 nan 0.000 0.547 234 L N 0.661 121.872 121.223 -0.020 0.000 2.260 234 L HA 0.357 4.699 4.340 0.002 0.000 0.289 234 L C -0.354 176.497 176.870 -0.031 0.000 1.057 234 L CA -0.055 54.775 54.840 -0.017 0.000 0.811 234 L CB 0.062 42.103 42.059 -0.030 0.000 1.184 234 L HN 0.338 nan 8.230 nan 0.000 0.429 235 R N 5.872 126.358 120.500 -0.024 0.000 2.338 235 R HA 0.700 5.041 4.340 0.002 0.000 0.317 235 R C -1.221 175.073 176.300 -0.010 0.000 0.968 235 R CA -0.631 55.447 56.100 -0.037 0.000 0.849 235 R CB 1.344 31.611 30.300 -0.055 0.000 1.128 235 R HN 0.632 nan 8.270 nan 0.000 0.448 236 L N 3.900 125.139 121.223 0.027 0.000 2.354 236 L HA 0.547 4.888 4.340 0.002 0.000 0.269 236 L C -2.319 174.598 176.870 0.078 0.000 1.005 236 L CA -2.742 52.147 54.840 0.083 0.000 0.819 236 L CB 2.182 44.346 42.059 0.175 0.000 1.311 236 L HN 0.282 nan 8.230 nan 0.000 0.423 237 P HA -0.002 nan 4.420 nan 0.000 0.267 237 P C 0.264 177.647 177.300 0.139 0.000 1.200 237 P CA -0.129 63.022 63.100 0.086 0.000 0.772 237 P CB 0.704 32.482 31.700 0.130 0.000 0.855 238 K N 3.861 124.328 120.400 0.111 0.000 2.049 238 K HA -0.315 4.006 4.320 0.002 0.000 0.219 238 K C 1.782 178.494 176.600 0.186 0.000 1.056 238 K CA 2.310 58.685 56.287 0.146 0.000 0.946 238 K CB -0.247 32.313 32.500 0.101 0.000 0.723 238 K HN 0.252 nan 8.250 nan 0.000 0.453 239 K N 0.018 120.494 120.400 0.127 0.000 2.103 239 K HA -0.123 4.198 4.320 0.002 0.000 0.207 239 K C 1.865 178.523 176.600 0.097 0.000 1.048 239 K CA 1.577 57.914 56.287 0.084 0.000 0.930 239 K CB 0.097 32.612 32.500 0.025 0.000 0.716 239 K HN 0.102 nan 8.250 nan 0.000 0.444 240 V N 0.823 120.820 119.914 0.138 0.000 2.379 240 V HA -0.177 3.944 4.120 0.002 0.000 0.245 240 V C 1.962 178.148 176.094 0.153 0.000 1.044 240 V CA 1.515 63.911 62.300 0.161 0.000 1.036 240 V CB -0.619 31.341 31.823 0.228 0.000 0.664 240 V HN 0.317 nan 8.190 nan 0.000 0.453 241 F N 1.718 121.698 119.950 0.051 0.000 2.095 241 F HA -0.212 4.316 4.527 0.002 0.000 0.298 241 F C 2.363 178.192 175.800 0.048 0.000 1.104 241 F CA 2.192 60.221 58.000 0.049 0.000 1.232 241 F CB -0.283 38.746 39.000 0.049 0.000 0.987 241 F HN 0.227 nan 8.300 nan 0.000 0.475 242 E N 0.292 120.508 120.200 0.026 0.000 2.058 242 E HA -0.220 4.132 4.350 0.002 0.000 0.194 242 E C 2.390 178.904 176.600 -0.143 0.000 0.997 242 E CA 1.163 57.508 56.400 -0.091 0.000 0.801 242 E CB -0.532 29.190 29.700 0.036 0.000 0.746 242 E HN 0.514 nan 8.360 nan 0.000 0.450 243 A N 1.479 124.260 122.820 -0.066 0.000 1.930 243 A HA -0.076 4.246 4.320 0.002 0.000 0.217 243 A C 2.383 179.910 177.584 -0.095 0.000 1.175 243 A CA 1.616 53.617 52.037 -0.060 0.000 0.627 243 A CB -0.577 18.422 19.000 -0.002 0.000 0.815 243 A HN 0.288 nan 8.150 nan 0.000 0.443 244 A N -0.552 122.203 122.820 -0.109 0.000 1.873 244 A HA 0.016 4.337 4.320 0.002 0.000 0.215 244 A C 2.227 179.702 177.584 -0.182 0.000 1.186 244 A CA 1.723 53.690 52.037 -0.118 0.000 0.616 244 A CB -0.985 17.958 19.000 -0.094 0.000 0.823 244 A HN 0.371 nan 8.150 nan 0.000 0.442 245 V N 0.469 120.182 119.914 -0.335 0.000 2.332 245 V HA -0.299 3.822 4.120 0.002 0.000 0.248 245 V C 2.570 178.409 176.094 -0.425 0.000 1.055 245 V CA 2.469 64.520 62.300 -0.416 0.000 1.038 245 V CB -0.688 30.758 31.823 -0.629 0.000 0.651 245 V HN 0.719 nan 8.190 nan 0.000 0.450 246 K N -0.110 120.098 120.400 -0.320 0.000 2.063 246 K HA -0.233 4.089 4.320 0.002 0.000 0.208 246 K C 2.470 178.953 176.600 -0.196 0.000 1.048 246 K CA 1.958 58.092 56.287 -0.255 0.000 0.928 246 K CB -0.346 32.054 32.500 -0.166 0.000 0.713 246 K HN 0.406 nan 8.250 nan 0.000 0.442 247 S N 0.362 115.977 115.700 -0.141 0.000 2.368 247 S HA -0.066 4.405 4.470 0.002 0.000 0.224 247 S C 1.899 176.463 174.600 -0.060 0.000 1.029 247 S CA 1.086 59.238 58.200 -0.080 0.000 0.988 247 S CB -0.235 62.937 63.200 -0.047 0.000 0.838 247 S HN 0.368 nan 8.310 nan 0.000 0.462 248 I N 0.955 121.482 120.570 -0.071 0.000 2.315 248 I HA -0.150 4.021 4.170 0.002 0.000 0.248 248 I C 2.562 178.670 176.117 -0.015 0.000 1.117 248 I CA 1.081 62.407 61.300 0.042 0.000 1.404 248 I CB -0.260 37.833 38.000 0.156 0.000 1.071 248 I HN 0.264 nan 8.210 nan 0.000 0.419 249 K N 1.041 121.260 120.400 -0.301 0.000 2.002 249 K HA -0.140 4.181 4.320 0.002 0.000 0.209 249 K C 2.330 178.888 176.600 -0.071 0.000 1.048 249 K CA 1.573 57.667 56.287 -0.321 0.000 0.930 249 K CB -0.306 31.863 32.500 -0.552 0.000 0.714 249 K HN 0.279 nan 8.250 nan 0.000 0.438 250 A N 1.503 124.272 122.820 -0.086 0.000 1.908 250 A HA -0.175 4.146 4.320 0.002 0.000 0.218 250 A C 2.346 179.930 177.584 -0.001 0.000 1.181 250 A CA 2.027 54.043 52.037 -0.035 0.000 0.627 250 A CB -0.747 18.227 19.000 -0.044 0.000 0.818 250 A HN 0.373 nan 8.150 nan 0.000 0.445 251 A N -0.124 122.704 122.820 0.013 0.000 2.015 251 A HA 0.008 4.329 4.320 0.002 0.000 0.219 251 A C 2.082 179.671 177.584 0.010 0.000 1.163 251 A CA 1.951 54.004 52.037 0.028 0.000 0.646 251 A CB -0.567 18.474 19.000 0.068 0.000 0.806 251 A HN 1.087 nan 8.150 nan 0.000 0.448 252 S N -0.508 115.210 115.700 0.031 0.000 2.601 252 S HA 0.131 4.602 4.470 0.002 0.000 0.244 252 S C 1.241 175.927 174.600 0.143 0.000 1.001 252 S CA 0.538 58.741 58.200 0.005 0.000 0.984 252 S CB -0.332 62.811 63.200 -0.094 0.000 0.842 252 S HN 0.716 nan 8.310 nan 0.000 0.474 253 S N 1.087 116.839 115.700 0.087 0.000 2.465 253 S HA -0.161 4.310 4.470 0.002 0.000 0.241 253 S C 1.651 176.281 174.600 0.050 0.000 1.000 253 S CA 1.478 59.728 58.200 0.083 0.000 0.964 253 S CB -1.321 61.899 63.200 0.033 0.000 0.763 253 S HN 0.507 nan 8.310 nan 0.000 0.512 254 T N 2.106 116.672 114.554 0.021 0.000 2.624 254 T HA -0.097 4.255 4.350 0.002 0.000 0.268 254 T C 0.832 175.511 174.700 -0.035 0.000 1.041 254 T CA 1.505 63.596 62.100 -0.015 0.000 1.159 254 T CB -0.257 68.589 68.868 -0.037 0.000 0.863 254 T HN 0.662 nan 8.240 nan 0.000 0.434 255 E N 0.237 120.409 120.200 -0.047 0.000 2.239 255 E HA 0.491 4.842 4.350 0.002 0.000 0.261 255 E C -0.421 175.984 176.600 -0.324 0.000 1.016 255 E CA -0.678 55.594 56.400 -0.213 0.000 0.882 255 E CB 1.353 30.875 29.700 -0.298 0.000 1.190 255 E HN 0.048 nan 8.360 nan 0.000 0.415 256 K N 1.475 121.573 120.400 -0.504 0.000 2.270 256 K HA 0.428 4.749 4.320 0.002 0.000 0.255 256 K C -1.654 174.586 176.600 -0.600 0.000 0.936 256 K CA -0.432 55.657 56.287 -0.331 0.000 0.809 256 K CB 0.669 33.089 32.500 -0.134 0.000 1.131 256 K HN 0.253 nan 8.250 nan 0.000 0.427 257 F N 3.044 123.048 119.950 0.091 0.000 2.551 257 F HA 0.415 4.944 4.527 0.002 0.000 0.316 257 F C -1.985 173.868 175.800 0.087 0.000 1.089 257 F CA -2.555 55.409 58.000 -0.060 0.000 0.915 257 F CB 1.138 39.949 39.000 -0.316 0.000 1.186 257 F HN 0.434 nan 8.300 nan 0.000 0.456 258 P HA -0.002 nan 4.420 nan 0.000 0.266 258 P C 0.297 177.785 177.300 0.313 0.000 1.193 258 P CA 0.234 63.446 63.100 0.185 0.000 0.770 258 P CB 0.717 32.482 31.700 0.108 0.000 0.836 259 D N 1.642 122.219 120.400 0.294 0.000 2.263 259 D HA -0.102 4.539 4.640 0.002 0.000 0.208 259 D C 1.976 178.465 176.300 0.316 0.000 0.971 259 D CA 1.651 55.866 54.000 0.358 0.000 0.867 259 D CB -0.429 40.510 40.800 0.232 0.000 0.929 259 D HN 0.502 nan 8.370 nan 0.000 0.492 260 G N -0.943 107.994 108.800 0.227 0.000 2.572 260 G HA2 -0.199 3.762 3.960 0.002 0.000 0.216 260 G HA3 -0.199 3.762 3.960 0.002 0.000 0.216 260 G C 1.269 176.275 174.900 0.176 0.000 1.133 260 G CA 0.225 45.434 45.100 0.181 0.000 0.791 260 G HN 0.333 nan 8.290 nan 0.000 0.538 261 F N 0.709 120.650 119.950 -0.015 0.000 2.113 261 F HA 0.005 4.534 4.527 0.002 0.000 0.297 261 F C 1.949 177.619 175.800 -0.218 0.000 1.103 261 F CA 0.887 58.769 58.000 -0.196 0.000 1.248 261 F CB -0.305 38.431 39.000 -0.440 0.000 0.999 261 F HN 0.221 nan 8.300 nan 0.000 0.475 262 W N 0.508 121.722 121.300 -0.142 0.000 2.961 262 W HA 0.079 4.740 4.660 0.002 0.000 0.240 262 W C 1.427 178.033 176.519 0.145 0.000 1.305 262 W CA 0.219 57.392 57.345 -0.287 0.000 1.465 262 W CB -0.456 28.891 29.460 -0.187 0.000 1.135 262 W HN 0.020 nan 8.180 nan 0.000 0.688 263 L N 0.008 121.394 121.223 0.272 0.000 2.640 263 L HA 0.358 4.699 4.340 0.002 0.000 0.230 263 L C 1.942 178.908 176.870 0.160 0.000 1.123 263 L CA 0.608 55.601 54.840 0.255 0.000 0.900 263 L CB -0.376 41.799 42.059 0.193 0.000 1.146 263 L HN 0.222 nan 8.230 nan 0.000 0.484 264 G N 0.163 109.031 108.800 0.114 0.000 2.199 264 G HA2 -0.301 3.660 3.960 0.002 0.000 0.254 264 G HA3 -0.301 3.660 3.960 0.002 0.000 0.254 264 G C 0.725 175.662 174.900 0.062 0.000 0.982 264 G CA 0.679 45.820 45.100 0.068 0.000 0.632 264 G HN 0.427 nan 8.290 nan 0.000 0.529 265 E N 0.400 120.646 120.200 0.076 0.000 2.002 265 E HA 0.077 4.428 4.350 0.002 0.000 0.196 265 E C 1.298 177.950 176.600 0.086 0.000 0.974 265 E CA 0.618 57.064 56.400 0.077 0.000 0.853 265 E CB -0.113 29.638 29.700 0.084 0.000 0.808 265 E HN 0.670 nan 8.360 nan 0.000 0.492 266 Q N 0.932 120.797 119.800 0.108 0.000 2.454 266 Q HA 0.253 4.594 4.340 0.002 0.000 0.247 266 Q C -0.260 175.851 176.000 0.185 0.000 1.028 266 Q CA -0.085 55.788 55.803 0.118 0.000 0.910 266 Q CB 0.530 29.337 28.738 0.115 0.000 1.276 266 Q HN 0.222 nan 8.270 nan 0.000 0.489 267 L N -1.831 119.473 121.223 0.135 0.000 2.319 267 L HA 0.881 5.223 4.340 0.002 0.000 0.267 267 L C -0.737 176.137 176.870 0.008 0.000 1.011 267 L CA -1.230 53.709 54.840 0.165 0.000 0.818 267 L CB 1.319 43.433 42.059 0.093 0.000 1.316 267 L HN 0.354 nan 8.230 nan 0.000 0.432 268 V N 0.764 120.625 119.914 -0.087 0.000 2.581 268 V HA 0.690 4.811 4.120 0.002 0.000 0.303 268 V C -0.557 175.286 176.094 -0.418 0.000 1.041 268 V CA -0.220 61.826 62.300 -0.423 0.000 0.907 268 V CB 1.592 32.940 31.823 -0.790 0.000 0.994 268 V HN 1.042 nan 8.190 nan 0.000 0.442 269 c N 5.408 123.669 118.600 -0.566 0.000 2.779 269 c HA 0.785 5.356 4.570 0.002 0.000 0.314 269 c C -1.013 172.757 174.090 -0.533 0.000 1.231 269 c CA -0.947 55.158 56.329 -0.372 0.000 1.652 269 c CB 1.715 44.101 42.510 -0.207 0.000 2.198 269 c HN 0.922 nan 8.230 nan 0.000 0.483 270 W N 0.405 121.713 121.300 0.013 0.000 3.118 270 W HA 0.371 5.033 4.660 0.003 0.000 0.328 270 W C -0.518 175.997 176.519 -0.006 0.000 1.239 270 W CA -0.514 56.831 57.345 -0.000 0.000 1.176 270 W CB 1.170 30.634 29.460 0.007 0.000 1.433 270 W HN 0.713 nan 8.180 nan 0.000 0.562 271 Q N 1.680 121.620 119.800 0.233 0.000 2.263 271 Q HA 0.282 4.623 4.340 0.002 0.000 0.289 271 Q C 0.584 176.657 176.000 0.121 0.000 1.061 271 Q CA 0.218 56.096 55.803 0.125 0.000 0.927 271 Q CB 0.764 29.558 28.738 0.092 0.000 1.154 271 Q HN 0.442 nan 8.270 nan 0.000 0.378 272 A N 4.064 126.935 122.820 0.085 0.000 2.522 272 A HA 0.195 4.516 4.320 0.002 0.000 0.275 272 A C 1.148 178.781 177.584 0.082 0.000 1.058 272 A CA 0.993 53.077 52.037 0.078 0.000 0.880 272 A CB -1.285 17.744 19.000 0.048 0.000 0.946 272 A HN 1.342 nan 8.150 nan 0.000 0.526 273 G N 1.775 110.638 108.800 0.105 0.000 2.130 273 G HA2 -0.118 3.844 3.960 0.002 0.000 0.216 273 G HA3 -0.118 3.844 3.960 0.002 0.000 0.216 273 G C 0.566 175.499 174.900 0.054 0.000 0.999 273 G CA 0.834 45.990 45.100 0.093 0.000 0.686 273 G HN 2.182 nan 8.290 nan 0.000 0.515 274 T N -2.601 111.969 114.554 0.027 0.000 3.145 274 T HA 0.404 4.755 4.350 0.002 0.000 0.281 274 T C 0.719 175.257 174.700 -0.271 0.000 1.003 274 T CA 0.782 62.851 62.100 -0.052 0.000 0.901 274 T CB 0.518 69.394 68.868 0.013 0.000 1.112 274 T HN 0.376 nan 8.240 nan 0.000 0.535 275 T N 6.051 120.383 114.554 -0.370 0.000 2.831 275 T HA 0.192 4.543 4.350 0.002 0.000 0.291 275 T C -2.125 171.964 174.700 -1.018 0.000 0.981 275 T CA -0.567 60.949 62.100 -0.974 0.000 1.174 275 T CB 0.710 68.869 68.868 -1.182 0.000 0.929 275 T HN 0.230 nan 8.240 nan 0.000 0.532 276 P HA 0.098 nan 4.420 nan 0.000 0.226 276 P C 0.272 177.392 177.300 -0.299 0.000 1.783 276 P CA -0.338 62.428 63.100 -0.556 0.000 0.980 276 P CB -0.308 31.082 31.700 -0.517 0.000 1.967 277 W N 2.218 123.455 121.300 -0.104 0.000 2.321 277 W HA -0.296 4.365 4.660 0.002 0.000 0.306 277 W C 2.121 178.685 176.519 0.076 0.000 1.217 277 W CA 1.439 58.799 57.345 0.024 0.000 1.257 277 W CB -1.415 28.029 29.460 -0.026 0.000 1.145 277 W HN 0.295 nan 8.180 nan 0.000 0.509 278 N N 1.593 120.428 118.700 0.226 0.000 2.272 278 N HA -0.232 4.509 4.740 0.002 0.000 0.185 278 N C 1.461 177.006 175.510 0.058 0.000 1.014 278 N CA 2.072 55.196 53.050 0.122 0.000 0.870 278 N CB -1.195 37.316 38.487 0.041 0.000 0.975 278 N HN 0.446 nan 8.380 nan 0.000 0.433 279 I N -4.057 116.493 120.570 -0.034 0.000 2.928 279 I HA 0.184 4.356 4.170 0.002 0.000 0.266 279 I C -0.439 175.568 176.117 -0.183 0.000 1.234 279 I CA 0.057 61.259 61.300 -0.163 0.000 1.483 279 I CB -0.198 37.609 38.000 -0.321 0.000 1.097 279 I HN -0.161 nan 8.210 nan 0.000 0.455 280 F N 4.277 124.322 119.950 0.159 0.000 2.410 280 F HA 0.535 5.063 4.527 0.002 0.000 0.349 280 F C -2.004 173.942 175.800 0.243 0.000 1.117 280 F CA -2.951 55.196 58.000 0.244 0.000 1.104 280 F CB 0.501 39.659 39.000 0.264 0.000 1.122 280 F HN -0.101 nan 8.300 nan 0.000 0.483 281 P HA 0.184 nan 4.420 nan 0.000 0.274 281 P C -0.767 176.745 177.300 0.353 0.000 1.237 281 P CA -0.252 63.032 63.100 0.307 0.000 0.793 281 P CB 1.590 33.424 31.700 0.223 0.000 0.977 282 V N 0.064 120.117 119.914 0.231 0.000 2.644 282 V HA 0.492 4.614 4.120 0.002 0.000 0.295 282 V C 0.151 176.341 176.094 0.161 0.000 1.053 282 V CA -0.668 61.760 62.300 0.214 0.000 0.987 282 V CB 0.528 32.430 31.823 0.132 0.000 1.006 282 V HN 0.297 nan 8.190 nan 0.000 0.472 283 I N 3.178 123.839 120.570 0.151 0.000 2.378 283 I HA 0.445 4.617 4.170 0.002 0.000 0.291 283 I C 0.111 176.217 176.117 -0.019 0.000 0.992 283 I CA -0.118 61.208 61.300 0.044 0.000 1.154 283 I CB 1.903 39.905 38.000 0.003 0.000 1.315 283 I HN 0.685 nan 8.210 nan 0.000 0.448 284 S N 7.130 122.784 115.700 -0.076 0.000 2.456 284 S HA 0.597 5.068 4.470 0.002 0.000 0.316 284 S C -0.403 174.054 174.600 -0.239 0.000 1.089 284 S CA -0.589 57.492 58.200 -0.199 0.000 1.101 284 S CB 0.962 64.022 63.200 -0.233 0.000 0.995 284 S HN 0.344 nan 8.310 nan 0.000 0.468 285 L N 3.952 124.966 121.223 -0.349 0.000 2.287 285 L HA 0.496 4.837 4.340 0.002 0.000 0.287 285 L C -1.241 175.331 176.870 -0.497 0.000 1.022 285 L CA -0.779 53.854 54.840 -0.345 0.000 0.814 285 L CB 0.656 42.512 42.059 -0.338 0.000 1.217 285 L HN 0.592 nan 8.230 nan 0.000 0.420 286 Y N 3.917 123.939 120.300 -0.463 0.000 2.326 286 Y HA 0.484 5.035 4.550 0.002 0.000 0.337 286 Y C 0.093 175.682 175.900 -0.518 0.000 1.023 286 Y CA -0.354 57.437 58.100 -0.515 0.000 1.143 286 Y CB 1.177 39.372 38.460 -0.441 0.000 1.183 286 Y HN 0.367 nan 8.280 nan 0.000 0.485 287 L N 4.289 125.122 121.223 -0.650 0.000 2.325 287 L HA 0.470 4.811 4.340 0.002 0.000 0.278 287 L C 0.058 176.664 176.870 -0.441 0.000 1.023 287 L CA -0.974 53.495 54.840 -0.618 0.000 0.811 287 L CB 1.628 43.113 42.059 -0.957 0.000 1.249 287 L HN 0.617 nan 8.230 nan 0.000 0.431 288 M N 1.753 121.251 119.600 -0.169 0.000 2.252 288 M HA 0.160 4.642 4.480 0.002 0.000 0.348 288 M C 0.637 176.989 176.300 0.086 0.000 1.334 288 M CA 0.245 55.535 55.300 -0.016 0.000 1.071 288 M CB 0.631 33.251 32.600 0.033 0.000 1.763 288 M HN 0.723 nan 8.290 nan 0.000 0.452 289 G N 3.372 112.278 108.800 0.177 0.000 2.616 289 G HA2 0.143 4.105 3.960 0.002 0.000 0.268 289 G HA3 0.143 4.105 3.960 0.002 0.000 0.268 289 G C 0.208 175.249 174.900 0.236 0.000 1.213 289 G CA -0.465 44.827 45.100 0.320 0.000 0.926 289 G HN 0.910 nan 8.290 nan 0.000 0.523 290 E N -1.473 118.872 120.200 0.243 0.000 2.204 290 E HA -0.042 4.309 4.350 0.002 0.000 0.194 290 E C 0.321 176.996 176.600 0.126 0.000 0.989 290 E CA 0.627 57.122 56.400 0.159 0.000 0.824 290 E CB 0.115 29.890 29.700 0.126 0.000 0.756 290 E HN 0.107 nan 8.360 nan 0.000 0.477 291 V N 1.231 121.232 119.914 0.146 0.000 2.604 291 V HA 0.024 4.145 4.120 0.002 0.000 0.305 291 V C 1.135 177.313 176.094 0.140 0.000 1.043 291 V CA -0.308 62.063 62.300 0.118 0.000 0.888 291 V CB 1.683 33.571 31.823 0.108 0.000 0.995 291 V HN 0.177 nan 8.190 nan 0.000 0.429 292 T N -0.437 114.183 114.554 0.110 0.000 3.098 292 T HA -0.097 4.254 4.350 0.002 0.000 0.266 292 T C 0.903 175.673 174.700 0.118 0.000 1.145 292 T CA 1.218 63.383 62.100 0.107 0.000 1.092 292 T CB -0.470 68.444 68.868 0.076 0.000 0.908 292 T HN 0.738 nan 8.240 nan 0.000 0.526 293 N N 0.421 119.195 118.700 0.123 0.000 2.238 293 N HA 0.081 4.822 4.740 0.002 0.000 0.222 293 N C 0.532 176.142 175.510 0.166 0.000 1.133 293 N CA -0.400 52.723 53.050 0.121 0.000 0.854 293 N CB 0.110 38.649 38.487 0.087 0.000 1.041 293 N HN 0.494 nan 8.380 nan 0.000 0.510 294 Q N -0.123 119.814 119.800 0.228 0.000 2.129 294 Q HA 0.304 4.646 4.340 0.002 0.000 0.274 294 Q C -0.569 175.703 176.000 0.453 0.000 0.854 294 Q CA -0.245 55.776 55.803 0.362 0.000 1.123 294 Q CB 0.894 29.845 28.738 0.355 0.000 1.226 294 Q HN 0.127 nan 8.270 nan 0.000 0.454 295 S N 0.974 116.871 115.700 0.329 0.000 2.617 295 S HA 0.558 5.029 4.470 0.002 0.000 0.259 295 S C -0.221 174.583 174.600 0.341 0.000 1.301 295 S CA -0.184 58.195 58.200 0.298 0.000 0.984 295 S CB 0.341 63.642 63.200 0.168 0.000 0.954 295 S HN 0.374 nan 8.310 nan 0.000 0.572 296 F N -1.369 118.587 119.950 0.009 0.000 2.711 296 F HA 0.756 5.284 4.527 0.002 0.000 0.313 296 F C -0.788 174.787 175.800 -0.376 0.000 1.141 296 F CA -1.487 56.383 58.000 -0.215 0.000 0.941 296 F CB 1.240 39.910 39.000 -0.549 0.000 1.349 296 F HN 0.567 nan 8.300 nan 0.000 0.464 297 R N 2.069 122.321 120.500 -0.414 0.000 2.807 297 R HA 0.863 5.204 4.340 0.002 0.000 0.276 297 R C -1.472 174.548 176.300 -0.468 0.000 0.979 297 R CA -0.945 54.660 56.100 -0.825 0.000 0.928 297 R CB 2.611 31.961 30.300 -1.584 0.000 1.191 297 R HN 0.981 nan 8.270 nan 0.000 0.471 298 I N -0.644 119.603 120.570 -0.538 0.000 2.433 298 I HA 0.465 4.637 4.170 0.002 0.000 0.292 298 I C -1.001 174.954 176.117 -0.270 0.000 1.001 298 I CA -0.808 60.224 61.300 -0.446 0.000 1.119 298 I CB 2.431 39.935 38.000 -0.826 0.000 1.289 298 I HN 0.491 nan 8.210 nan 0.000 0.438 299 T N 7.067 121.608 114.554 -0.022 0.000 2.771 299 T HA 0.535 4.887 4.350 0.002 0.000 0.281 299 T C -0.011 174.803 174.700 0.189 0.000 0.982 299 T CA -0.358 61.764 62.100 0.036 0.000 0.978 299 T CB 1.158 70.043 68.868 0.028 0.000 0.930 299 T HN 0.330 nan 8.240 nan 0.000 0.447 300 I N 4.398 125.058 120.570 0.150 0.000 2.321 300 I HA 0.364 4.535 4.170 0.002 0.000 0.291 300 I C 0.291 176.517 176.117 0.182 0.000 0.998 300 I CA -0.785 60.636 61.300 0.202 0.000 1.227 300 I CB 0.768 38.900 38.000 0.220 0.000 1.368 300 I HN 0.480 nan 8.210 nan 0.000 0.466 301 L N 7.946 129.215 121.223 0.077 0.000 2.421 301 L HA 0.327 4.668 4.340 0.002 0.000 0.263 301 L C -0.929 175.816 176.870 -0.208 0.000 1.122 301 L CA -1.418 53.409 54.840 -0.021 0.000 0.804 301 L CB 0.862 42.849 42.059 -0.120 0.000 1.150 301 L HN 0.343 nan 8.230 nan 0.000 0.457 302 P HA -0.180 nan 4.420 nan 0.000 0.219 302 P C 0.804 177.708 177.300 -0.659 0.000 1.146 302 P CA 1.174 63.761 63.100 -0.854 0.000 0.808 302 P CB 0.265 31.864 31.700 -0.169 0.000 0.779 303 Q N -0.501 118.897 119.800 -0.670 0.000 2.508 303 Q HA -0.099 4.242 4.340 0.002 0.000 0.214 303 Q C 2.253 178.071 176.000 -0.304 0.000 0.979 303 Q CA 1.190 56.554 55.803 -0.731 0.000 0.911 303 Q CB -0.469 27.734 28.738 -0.891 0.000 0.969 303 Q HN 0.470 nan 8.270 nan 0.000 0.504 304 Q N -1.479 118.170 119.800 -0.252 0.000 2.304 304 Q HA -0.016 4.326 4.340 0.002 0.000 0.204 304 Q C 0.776 176.791 176.000 0.026 0.000 0.936 304 Q CA 0.601 56.366 55.803 -0.064 0.000 0.878 304 Q CB 0.294 29.038 28.738 0.011 0.000 0.983 304 Q HN 0.661 nan 8.270 nan 0.000 0.516 305 Y N -1.348 118.962 120.300 0.016 0.000 2.470 305 Y HA 0.405 4.957 4.550 0.002 0.000 0.284 305 Y C 0.023 175.929 175.900 0.010 0.000 1.188 305 Y CA -0.155 57.934 58.100 -0.018 0.000 1.269 305 Y CB -0.002 38.427 38.460 -0.052 0.000 1.094 305 Y HN -0.150 nan 8.280 nan 0.000 0.518 306 L N 2.841 124.076 121.223 0.020 0.000 2.408 306 L HA 0.406 4.747 4.340 0.002 0.000 0.257 306 L C -0.091 176.942 176.870 0.272 0.000 1.053 306 L CA -0.592 54.327 54.840 0.132 0.000 0.922 306 L CB 0.924 42.950 42.059 -0.055 0.000 1.261 306 L HN 0.127 nan 8.230 nan 0.000 0.458 307 R N 5.023 125.673 120.500 0.249 0.000 2.370 307 R HA 0.225 4.566 4.340 0.002 0.000 0.309 307 R C -2.218 174.259 176.300 0.295 0.000 1.059 307 R CA -1.176 55.063 56.100 0.232 0.000 0.981 307 R CB 0.777 31.162 30.300 0.142 0.000 0.972 307 R HN 0.181 nan 8.270 nan 0.000 0.437 308 P HA 0.015 nan 4.420 nan 0.000 0.276 308 P C -0.864 176.433 177.300 -0.004 0.000 1.235 308 P CA -0.115 63.026 63.100 0.068 0.000 0.772 308 P CB 1.244 32.982 31.700 0.063 0.000 0.871 309 V N 0.121 119.990 119.914 -0.075 0.000 2.914 309 V HA 0.484 4.606 4.120 0.002 0.000 0.314 309 V C 0.002 176.051 176.094 -0.076 0.000 1.084 309 V CA -1.215 61.059 62.300 -0.043 0.000 0.963 309 V CB 1.997 33.816 31.823 -0.006 0.000 1.025 309 V HN 0.293 nan 8.190 nan 0.000 0.432 310 E N 1.641 121.811 120.200 -0.050 0.000 2.414 310 E HA 0.052 4.403 4.350 0.002 0.000 0.263 310 E C -0.466 176.103 176.600 -0.052 0.000 1.000 310 E CA 0.349 56.718 56.400 -0.050 0.000 0.914 310 E CB 0.675 30.354 29.700 -0.035 0.000 0.948 310 E HN 0.949 nan 8.360 nan 0.000 0.444 311 D N 1.526 121.892 120.400 -0.057 0.000 2.434 311 D HA -0.062 4.580 4.640 0.002 0.000 0.252 311 D C 1.267 177.544 176.300 -0.039 0.000 1.185 311 D CA -0.043 53.925 54.000 -0.054 0.000 0.886 311 D CB 0.684 41.454 40.800 -0.050 0.000 1.148 311 D HN 0.221 nan 8.370 nan 0.000 0.483 312 V N 1.814 121.707 119.914 -0.035 0.000 3.186 312 V HA 0.111 4.232 4.120 0.002 0.000 0.270 312 V C 0.877 176.957 176.094 -0.024 0.000 1.149 312 V CA 1.129 63.414 62.300 -0.025 0.000 1.160 312 V CB -1.400 30.411 31.823 -0.021 0.000 0.758 312 V HN 0.526 nan 8.190 nan 0.000 0.516 313 A N -0.159 122.645 122.820 -0.028 0.000 2.468 313 A HA 0.666 4.987 4.320 0.002 0.000 0.270 313 A C 0.748 178.318 177.584 -0.023 0.000 1.217 313 A CA 0.269 52.291 52.037 -0.024 0.000 0.908 313 A CB 0.980 19.964 19.000 -0.027 0.000 1.423 313 A HN 0.169 nan 8.150 nan 0.000 0.459 314 T N 0.874 115.417 114.554 -0.019 0.000 3.332 314 T HA 0.392 4.743 4.350 0.002 0.000 0.246 314 T C -0.053 174.637 174.700 -0.017 0.000 0.943 314 T CA 0.220 62.310 62.100 -0.017 0.000 0.922 314 T CB -1.219 67.641 68.868 -0.013 0.000 1.086 314 T HN 0.509 nan 8.240 nan 0.000 0.590 315 S N 0.939 116.626 115.700 -0.021 0.000 2.690 315 S HA 0.412 4.884 4.470 0.002 0.000 0.291 315 S C 0.218 174.807 174.600 -0.019 0.000 1.138 315 S CA -0.842 57.346 58.200 -0.020 0.000 1.013 315 S CB 1.592 64.777 63.200 -0.025 0.000 1.053 315 S HN 0.480 nan 8.310 nan 0.000 0.539 316 Q N 0.673 120.466 119.800 -0.012 0.000 2.404 316 Q HA 0.277 4.618 4.340 0.002 0.000 0.368 316 Q C -1.314 174.685 176.000 -0.002 0.000 0.939 316 Q CA -0.155 55.643 55.803 -0.008 0.000 1.099 316 Q CB 0.145 28.882 28.738 -0.002 0.000 1.284 316 Q HN 0.527 nan 8.270 nan 0.000 0.421 317 D N 0.398 120.792 120.400 -0.011 0.000 2.228 317 D HA 0.191 4.833 4.640 0.002 0.000 0.247 317 D C -0.808 175.478 176.300 -0.023 0.000 0.995 317 D CA -0.523 53.479 54.000 0.004 0.000 0.903 317 D CB 1.218 42.017 40.800 -0.000 0.000 1.205 317 D HN -0.060 nan 8.370 nan 0.000 0.459 318 D N 0.919 121.327 120.400 0.012 0.000 2.325 318 D HA 0.192 4.834 4.640 0.002 0.000 0.251 318 D C -0.483 175.691 176.300 -0.210 0.000 1.196 318 D CA -0.082 53.856 54.000 -0.103 0.000 0.866 318 D CB 0.312 41.138 40.800 0.045 0.000 1.101 318 D HN 0.206 nan 8.370 nan 0.000 0.476 319 c N 3.020 121.385 118.600 -0.391 0.000 2.435 319 c HA 0.637 5.209 4.570 0.002 0.000 0.333 319 c C -0.435 173.366 174.090 -0.481 0.000 1.202 319 c CA -0.763 55.388 56.329 -0.295 0.000 1.830 319 c CB -0.069 42.348 42.510 -0.155 0.000 2.326 319 c HN 0.521 nan 8.230 nan 0.000 0.507 320 Y N -0.070 120.284 120.300 0.090 0.000 2.581 320 Y HA 0.585 5.136 4.550 0.002 0.000 0.345 320 Y C 0.046 176.069 175.900 0.205 0.000 1.036 320 Y CA -0.993 57.203 58.100 0.159 0.000 1.042 320 Y CB 1.274 39.865 38.460 0.219 0.000 1.289 320 Y HN 0.443 nan 8.280 nan 0.000 0.471 321 K N 1.012 121.626 120.400 0.357 0.000 2.316 321 K HA 0.371 4.693 4.320 0.002 0.000 0.251 321 K C -1.561 175.168 176.600 0.214 0.000 0.934 321 K CA -0.990 55.454 56.287 0.261 0.000 0.802 321 K CB 1.993 34.581 32.500 0.146 0.000 1.171 321 K HN 0.516 nan 8.250 nan 0.000 0.426 322 F N 2.179 121.983 119.950 -0.243 0.000 2.519 322 F HA 0.108 4.636 4.527 0.002 0.000 0.375 322 F C 0.554 176.312 175.800 -0.070 0.000 1.084 322 F CA -0.552 57.251 58.000 -0.329 0.000 1.147 322 F CB 0.341 38.844 39.000 -0.829 0.000 1.088 322 F HN 0.622 nan 8.300 nan 0.000 0.555 323 A N 7.848 130.547 122.820 -0.202 0.000 2.579 323 A HA 0.379 4.701 4.320 0.002 0.000 0.273 323 A C 0.150 177.549 177.584 -0.309 0.000 1.363 323 A CA -0.161 51.777 52.037 -0.164 0.000 0.953 323 A CB -1.111 17.886 19.000 -0.004 0.000 1.034 323 A HN 0.604 nan 8.150 nan 0.000 0.536 324 I N 1.335 121.492 120.570 -0.688 0.000 2.439 324 I HA 0.314 4.485 4.170 0.002 0.000 0.285 324 I C -0.072 175.955 176.117 -0.149 0.000 1.021 324 I CA -0.333 60.671 61.300 -0.493 0.000 1.091 324 I CB 2.144 39.691 38.000 -0.755 0.000 1.242 324 I HN 0.302 nan 8.210 nan 0.000 0.439 325 S N 4.569 120.231 115.700 -0.064 0.000 2.634 325 S HA 0.507 4.978 4.470 0.002 0.000 0.296 325 S C -0.781 173.540 174.600 -0.466 0.000 1.104 325 S CA -0.865 57.213 58.200 -0.203 0.000 0.920 325 S CB 2.124 65.231 63.200 -0.156 0.000 1.111 325 S HN 0.641 nan 8.310 nan 0.000 0.493 326 Q N 0.584 119.819 119.800 -0.942 0.000 2.340 326 Q HA 0.529 4.871 4.340 0.002 0.000 0.249 326 Q C -0.565 175.248 176.000 -0.312 0.000 0.957 326 Q CA -0.260 55.086 55.803 -0.762 0.000 0.882 326 Q CB 0.986 29.201 28.738 -0.873 0.000 1.235 326 Q HN 0.777 nan 8.270 nan 0.000 0.439 327 S N 0.864 116.457 115.700 -0.178 0.000 2.568 327 S HA 0.443 4.914 4.470 0.002 0.000 0.293 327 S C -0.169 174.372 174.600 -0.097 0.000 1.089 327 S CA -0.142 57.986 58.200 -0.119 0.000 0.945 327 S CB 1.643 64.784 63.200 -0.097 0.000 1.077 327 S HN 0.721 nan 8.310 nan 0.000 0.485 328 S N 0.574 116.214 115.700 -0.099 0.000 2.603 328 S HA 0.151 4.622 4.470 0.002 0.000 0.232 328 S C 0.654 175.159 174.600 -0.157 0.000 1.016 328 S CA 0.396 58.533 58.200 -0.105 0.000 0.976 328 S CB -0.124 63.035 63.200 -0.069 0.000 0.921 328 S HN 0.892 nan 8.310 nan 0.000 0.516 329 T N -1.540 112.918 114.554 -0.159 0.000 3.296 329 T HA 0.634 4.985 4.350 0.002 0.000 0.285 329 T C 0.846 175.413 174.700 -0.222 0.000 1.014 329 T CA 0.036 62.023 62.100 -0.188 0.000 0.920 329 T CB 0.064 68.843 68.868 -0.148 0.000 1.143 329 T HN 1.287 nan 8.240 nan 0.000 0.522 330 G N 1.033 109.702 108.800 -0.218 0.000 2.655 330 G HA2 -0.022 3.939 3.960 0.002 0.000 0.680 330 G HA3 -0.022 3.939 3.960 0.002 0.000 0.680 330 G C -0.470 174.368 174.900 -0.103 0.000 1.302 330 G CA -0.695 44.302 45.100 -0.172 0.000 0.872 330 G HN 0.444 nan 8.290 nan 0.000 0.540 331 T N 0.046 114.567 114.554 -0.056 0.000 2.901 331 T HA 0.484 4.835 4.350 0.002 0.000 0.301 331 T C 0.325 174.993 174.700 -0.053 0.000 1.012 331 T CA 0.228 62.311 62.100 -0.028 0.000 1.135 331 T CB 1.246 70.118 68.868 0.008 0.000 0.936 331 T HN 1.133 nan 8.240 nan 0.000 0.539 332 V N 5.055 124.945 119.914 -0.040 0.000 2.443 332 V HA 0.328 4.449 4.120 0.002 0.000 0.293 332 V C -0.094 176.002 176.094 0.003 0.000 1.021 332 V CA -0.699 61.582 62.300 -0.031 0.000 0.848 332 V CB 1.587 33.386 31.823 -0.040 0.000 0.998 332 V HN 0.891 nan 8.190 nan 0.000 0.424 333 M N 4.582 124.199 119.600 0.029 0.000 2.435 333 M HA 0.391 4.872 4.480 0.002 0.000 0.344 333 M C 0.947 177.298 176.300 0.083 0.000 1.329 333 M CA 0.120 55.451 55.300 0.052 0.000 1.320 333 M CB 0.618 33.258 32.600 0.066 0.000 1.309 333 M HN 0.815 nan 8.290 nan 0.000 0.451 334 G N 0.973 109.816 108.800 0.071 0.000 2.508 334 G HA2 0.458 4.420 3.960 0.002 0.000 0.278 334 G HA3 0.458 4.420 3.960 0.002 0.000 0.278 334 G C 0.894 175.860 174.900 0.110 0.000 1.389 334 G CA -0.028 45.122 45.100 0.084 0.000 1.050 334 G HN 0.740 nan 8.290 nan 0.000 0.522 335 A N -1.123 121.769 122.820 0.120 0.000 1.986 335 A HA -0.066 4.255 4.320 0.002 0.000 0.220 335 A C 2.561 180.235 177.584 0.151 0.000 1.171 335 A CA 2.950 55.076 52.037 0.149 0.000 0.640 335 A CB -0.928 18.211 19.000 0.232 0.000 0.811 335 A HN 1.329 nan 8.150 nan 0.000 0.451 336 V N -2.344 117.649 119.914 0.132 0.000 2.515 336 V HA -0.160 3.961 4.120 0.002 0.000 0.250 336 V C 2.042 178.226 176.094 0.151 0.000 1.058 336 V CA 1.656 64.033 62.300 0.129 0.000 1.064 336 V CB -0.803 31.086 31.823 0.109 0.000 0.675 336 V HN 0.429 nan 8.190 nan 0.000 0.461 337 I N -0.324 120.343 120.570 0.162 0.000 2.480 337 I HA -0.002 4.169 4.170 0.002 0.000 0.251 337 I C 2.601 178.921 176.117 0.339 0.000 1.124 337 I CA 1.593 63.024 61.300 0.220 0.000 1.444 337 I CB -0.771 37.313 38.000 0.141 0.000 1.098 337 I HN 0.328 nan 8.210 nan 0.000 0.428 338 M N 0.207 119.959 119.600 0.253 0.000 2.229 338 M HA -0.097 4.385 4.480 0.002 0.000 0.264 338 M C 0.554 176.979 176.300 0.209 0.000 1.063 338 M CA 0.916 56.372 55.300 0.260 0.000 1.114 338 M CB -0.326 32.356 32.600 0.136 0.000 1.387 338 M HN 0.097 nan 8.290 nan 0.000 0.420 339 E N 0.430 120.705 120.200 0.125 0.000 2.415 339 E HA 0.106 4.458 4.350 0.002 0.000 0.263 339 E C 0.922 177.490 176.600 -0.055 0.000 0.995 339 E CA 0.549 56.977 56.400 0.047 0.000 0.915 339 E CB 0.264 30.020 29.700 0.094 0.000 0.951 339 E HN 0.524 nan 8.360 nan 0.000 0.449 340 G N 2.980 111.703 108.800 -0.128 0.000 2.217 340 G HA2 -0.285 3.676 3.960 0.002 0.000 0.246 340 G HA3 -0.285 3.676 3.960 0.002 0.000 0.246 340 G C -0.116 174.465 174.900 -0.530 0.000 0.990 340 G CA -0.314 44.595 45.100 -0.319 0.000 0.627 340 G HN 0.458 nan 8.290 nan 0.000 0.522 341 F N -0.752 119.239 119.950 0.067 0.000 2.561 341 F HA 0.679 5.208 4.527 0.002 0.000 0.321 341 F C -0.127 175.722 175.800 0.080 0.000 1.065 341 F CA -1.535 56.519 58.000 0.090 0.000 0.934 341 F CB 1.580 40.673 39.000 0.155 0.000 1.215 341 F HN 0.015 nan 8.300 nan 0.000 0.471 342 Y N 2.728 123.087 120.300 0.098 0.000 2.353 342 Y HA 0.625 5.176 4.550 0.002 0.000 0.340 342 Y C -1.031 174.728 175.900 -0.234 0.000 0.972 342 Y CA -1.362 56.693 58.100 -0.075 0.000 1.157 342 Y CB 0.859 39.257 38.460 -0.104 0.000 1.157 342 Y HN 0.264 nan 8.280 nan 0.000 0.495 343 V N 7.391 126.966 119.914 -0.566 0.000 2.384 343 V HA 0.365 4.486 4.120 0.002 0.000 0.287 343 V C -0.610 174.912 176.094 -0.955 0.000 1.020 343 V CA -1.003 60.775 62.300 -0.869 0.000 0.850 343 V CB 1.296 32.668 31.823 -0.753 0.000 0.987 343 V HN 0.543 nan 8.190 nan 0.000 0.436 344 V N 5.681 124.972 119.914 -1.038 0.000 2.350 344 V HA 0.405 4.526 4.120 0.002 0.000 0.276 344 V C -0.378 175.211 176.094 -0.841 0.000 1.028 344 V CA -0.275 61.551 62.300 -0.792 0.000 0.860 344 V CB 0.972 32.447 31.823 -0.581 0.000 0.990 344 V HN 0.712 nan 8.190 nan 0.000 0.453 345 F N 2.941 122.383 119.950 -0.848 0.000 2.451 345 F HA 0.280 4.808 4.527 0.002 0.000 0.356 345 F C 0.812 176.255 175.800 -0.595 0.000 1.178 345 F CA -0.419 57.022 58.000 -0.933 0.000 1.210 345 F CB 0.480 38.370 39.000 -1.849 0.000 1.504 345 F HN 0.429 nan 8.300 nan 0.000 0.598 346 D N 2.971 123.253 120.400 -0.197 0.000 2.558 346 D HA 0.107 4.748 4.640 0.002 0.000 0.221 346 D C 1.439 177.765 176.300 0.044 0.000 1.143 346 D CA 0.058 54.023 54.000 -0.058 0.000 1.010 346 D CB 0.208 40.992 40.800 -0.026 0.000 1.068 346 D HN 0.428 nan 8.370 nan 0.000 0.511 347 R N 1.372 121.931 120.500 0.099 0.000 2.105 347 R HA -0.132 4.209 4.340 0.002 0.000 0.239 347 R C 2.089 178.506 176.300 0.194 0.000 1.135 347 R CA 1.470 57.718 56.100 0.246 0.000 0.967 347 R CB -0.060 30.417 30.300 0.295 0.000 0.861 347 R HN 0.343 nan 8.270 nan 0.000 0.442 348 A N 1.153 124.055 122.820 0.135 0.000 1.940 348 A HA -0.147 4.175 4.320 0.002 0.000 0.219 348 A C 1.711 179.330 177.584 0.058 0.000 1.176 348 A CA 1.273 53.369 52.037 0.099 0.000 0.631 348 A CB -0.172 18.874 19.000 0.078 0.000 0.814 348 A HN 0.229 nan 8.150 nan 0.000 0.446 349 R N -1.116 119.402 120.500 0.029 0.000 2.507 349 R HA 0.191 4.532 4.340 0.002 0.000 0.298 349 R C -0.531 175.780 176.300 0.019 0.000 0.999 349 R CA -0.113 55.983 56.100 -0.008 0.000 1.082 349 R CB 0.147 30.394 30.300 -0.088 0.000 1.246 349 R HN 0.415 nan 8.270 nan 0.000 0.553 350 K N 1.742 122.188 120.400 0.076 0.000 3.278 350 K HA -0.250 4.072 4.320 0.002 0.000 0.270 350 K C -0.604 176.064 176.600 0.113 0.000 0.955 350 K CA 1.006 57.360 56.287 0.112 0.000 0.723 350 K CB -1.224 31.319 32.500 0.072 0.000 1.382 350 K HN 0.491 nan 8.250 nan 0.000 0.461 351 R N -0.857 119.709 120.500 0.109 0.000 2.710 351 R HA 0.679 5.021 4.340 0.002 0.000 0.270 351 R C -1.067 175.295 176.300 0.103 0.000 1.021 351 R CA -1.154 55.025 56.100 0.131 0.000 0.889 351 R CB 1.337 31.697 30.300 0.099 0.000 1.243 351 R HN 0.059 nan 8.270 nan 0.000 0.464 352 I N 1.000 121.631 120.570 0.102 0.000 2.465 352 I HA 0.480 4.651 4.170 0.002 0.000 0.291 352 I C -0.014 176.001 176.117 -0.170 0.000 1.014 352 I CA -0.948 60.232 61.300 -0.201 0.000 1.093 352 I CB 2.329 40.140 38.000 -0.315 0.000 1.267 352 I HN 0.878 nan 8.210 nan 0.000 0.431 353 G N 5.148 113.604 108.800 -0.574 0.000 2.400 353 G HA2 0.738 4.700 3.960 0.002 0.000 0.333 353 G HA3 0.738 4.700 3.960 0.002 0.000 0.333 353 G C -1.365 172.994 174.900 -0.902 0.000 1.143 353 G CA -0.244 44.274 45.100 -0.971 0.000 0.914 353 G HN 0.324 nan 8.290 nan 0.000 0.480 354 F N 0.369 119.960 119.950 -0.599 0.000 2.540 354 F HA 0.757 5.285 4.527 0.002 0.000 0.317 354 F C 0.401 176.015 175.800 -0.309 0.000 1.104 354 F CA -0.554 57.215 58.000 -0.386 0.000 0.913 354 F CB 2.781 41.623 39.000 -0.263 0.000 1.170 354 F HN 0.726 nan 8.300 nan 0.000 0.450 355 A N 1.404 124.246 122.820 0.037 0.000 2.572 355 A HA 0.737 5.058 4.320 0.002 0.000 0.295 355 A C -1.517 176.261 177.584 0.323 0.000 1.072 355 A CA -0.825 51.274 52.037 0.104 0.000 0.691 355 A CB 1.122 20.019 19.000 -0.171 0.000 1.291 355 A HN 0.455 nan 8.150 nan 0.000 0.404 356 V N 1.722 121.811 119.914 0.292 0.000 2.585 356 V HA 0.281 4.402 4.120 0.002 0.000 0.296 356 V C 1.217 177.379 176.094 0.114 0.000 1.035 356 V CA 0.467 62.874 62.300 0.178 0.000 1.084 356 V CB 1.142 32.981 31.823 0.026 0.000 0.953 356 V HN 0.954 nan 8.190 nan 0.000 0.483 357 S N 3.926 119.642 115.700 0.027 0.000 2.592 357 S HA 0.435 4.906 4.470 0.002 0.000 0.271 357 S C 1.312 175.913 174.600 0.002 0.000 1.326 357 S CA -0.036 58.178 58.200 0.024 0.000 1.024 357 S CB 1.431 64.614 63.200 -0.028 0.000 0.921 357 S HN 0.955 nan 8.310 nan 0.000 0.527 358 A N 1.974 124.774 122.820 -0.033 0.000 2.014 358 A HA 0.010 4.331 4.320 0.002 0.000 0.218 358 A C 1.602 179.182 177.584 -0.006 0.000 1.163 358 A CA 1.111 53.144 52.037 -0.007 0.000 0.652 358 A CB -1.074 17.874 19.000 -0.086 0.000 0.808 358 A HN 1.210 nan 8.150 nan 0.000 0.449 359 c N 1.133 119.612 118.600 -0.201 0.000 2.582 359 c HA 0.602 5.174 4.570 0.002 0.000 0.477 359 c C 0.475 174.346 174.090 -0.365 0.000 1.221 359 c CA -1.078 54.900 56.329 -0.585 0.000 1.572 359 c CB -2.248 39.604 42.510 -1.096 0.000 1.866 359 c HN 0.572 nan 8.230 nan 0.000 0.594 360 H N 0.145 119.073 119.070 -0.238 0.000 2.499 360 H HA 0.670 5.227 4.556 0.002 0.000 0.352 360 H C 0.088 175.264 175.328 -0.253 0.000 1.237 360 H CA -0.476 55.440 56.048 -0.220 0.000 1.343 360 H CB 0.898 30.519 29.762 -0.235 0.000 1.578 360 H HN 0.448 nan 8.280 nan 0.000 0.577 361 V N -0.835 118.926 119.914 -0.254 0.000 2.881 361 V HA 0.160 4.281 4.120 0.002 0.000 0.303 361 V C 0.014 175.825 176.094 -0.473 0.000 1.070 361 V CA -0.597 61.486 62.300 -0.361 0.000 1.074 361 V CB 0.615 32.287 31.823 -0.253 0.000 1.012 361 V HN 0.763 nan 8.190 nan 0.000 0.482 362 H N 2.015 120.973 119.070 -0.186 0.000 2.572 362 H HA 0.458 5.016 4.556 0.003 0.000 0.248 362 H C -0.173 175.060 175.328 -0.157 0.000 1.397 362 H CA -0.435 55.522 56.048 -0.153 0.000 1.319 362 H CB 0.686 30.357 29.762 -0.152 0.000 1.452 362 H HN 1.005 nan 8.280 nan 0.000 0.535 363 D N 0.827 121.196 120.400 -0.052 0.000 2.393 363 D HA -0.020 4.622 4.640 0.002 0.000 0.246 363 D C 1.461 177.753 176.300 -0.012 0.000 1.275 363 D CA -0.047 53.897 54.000 -0.092 0.000 0.979 363 D CB 1.504 42.260 40.800 -0.073 0.000 1.101 363 D HN 0.475 nan 8.370 nan 0.000 0.505 364 E N -0.777 119.452 120.200 0.049 0.000 2.045 364 E HA 0.001 4.353 4.350 0.002 0.000 0.190 364 E C 0.765 177.266 176.600 -0.165 0.000 0.968 364 E CA 0.561 56.966 56.400 0.008 0.000 0.813 364 E CB 0.118 29.974 29.700 0.260 0.000 0.780 364 E HN 0.483 nan 8.360 nan 0.000 0.455 365 F N -0.224 119.745 119.950 0.032 0.000 2.724 365 F HA 0.378 4.906 4.527 0.001 0.000 0.310 365 F C 0.159 175.979 175.800 0.035 0.000 1.107 365 F CA -0.267 57.754 58.000 0.034 0.000 1.218 365 F CB 0.838 39.859 39.000 0.035 0.000 1.042 365 F HN -0.296 nan 8.300 nan 0.000 0.540 366 R N -0.786 119.816 120.500 0.170 0.000 2.837 366 R HA 0.718 5.060 4.340 0.002 0.000 0.271 366 R C -0.811 175.530 176.300 0.068 0.000 0.993 366 R CA -0.766 55.401 56.100 0.112 0.000 0.931 366 R CB 2.309 32.672 30.300 0.105 0.000 1.206 366 R HN -0.107 nan 8.270 nan 0.000 0.474 367 T N -0.033 114.557 114.554 0.060 0.000 2.993 367 T HA 0.547 4.899 4.350 0.002 0.000 0.312 367 T C -1.037 173.686 174.700 0.037 0.000 1.115 367 T CA -0.458 61.672 62.100 0.050 0.000 1.027 367 T CB 1.399 70.303 68.868 0.059 0.000 1.116 367 T HN 0.697 nan 8.240 nan 0.000 0.464 368 A N 2.726 125.553 122.820 0.011 0.000 2.483 368 A HA 0.734 5.056 4.320 0.002 0.000 0.238 368 A C 0.585 178.207 177.584 0.063 0.000 1.070 368 A CA 0.325 52.372 52.037 0.017 0.000 0.770 368 A CB -0.342 18.574 19.000 -0.140 0.000 1.008 368 A HN 1.600 nan 8.150 nan 0.000 0.497 369 A N 0.908 123.846 122.820 0.197 0.000 2.609 369 A HA 0.657 4.978 4.320 0.002 0.000 0.291 369 A C -1.272 176.449 177.584 0.229 0.000 1.096 369 A CA -0.404 51.747 52.037 0.191 0.000 0.684 369 A CB 1.215 20.267 19.000 0.086 0.000 1.282 369 A HN 1.419 nan 8.150 nan 0.000 0.412 370 V N 1.503 121.508 119.914 0.152 0.000 2.380 370 V HA 0.496 4.617 4.120 0.002 0.000 0.286 370 V C -0.526 175.518 176.094 -0.084 0.000 1.015 370 V CA -0.225 62.089 62.300 0.024 0.000 0.834 370 V CB 0.983 32.865 31.823 0.099 0.000 1.009 370 V HN 0.895 nan 8.190 nan 0.000 0.428 371 E N 2.404 122.487 120.200 -0.195 0.000 2.288 371 E HA 0.859 5.210 4.350 0.002 0.000 0.268 371 E C 0.036 176.363 176.600 -0.455 0.000 0.885 371 E CA -0.602 55.662 56.400 -0.226 0.000 0.767 371 E CB 2.812 32.520 29.700 0.012 0.000 1.220 371 E HN 0.842 nan 8.360 nan 0.000 0.427 372 G N 1.665 110.044 108.800 -0.701 0.000 2.550 372 G HA2 0.466 4.427 3.960 0.002 0.000 0.293 372 G HA3 0.466 4.427 3.960 0.002 0.000 0.293 372 G C -2.876 171.772 174.900 -0.420 0.000 1.402 372 G CA -0.828 43.716 45.100 -0.925 0.000 0.784 372 G HN 0.386 nan 8.290 nan 0.000 0.482 373 P HA 0.731 nan 4.420 nan 0.000 0.282 373 P C -1.560 175.487 177.300 -0.421 0.000 1.259 373 P CA -0.445 62.545 63.100 -0.184 0.000 0.826 373 P CB 1.583 33.380 31.700 0.162 0.000 1.064 374 F N -0.636 119.325 119.950 0.018 0.000 2.577 374 F HA 0.397 4.925 4.527 0.002 0.000 0.318 374 F C -0.017 175.818 175.800 0.059 0.000 1.065 374 F CA -1.011 57.020 58.000 0.051 0.000 0.929 374 F CB 2.294 41.362 39.000 0.114 0.000 1.237 374 F HN 0.018 nan 8.300 nan 0.000 0.468 375 V N 2.773 122.811 119.914 0.207 0.000 2.398 375 V HA 0.800 4.922 4.120 0.002 0.000 0.286 375 V C -0.472 175.683 176.094 0.103 0.000 1.026 375 V CA 0.173 62.550 62.300 0.128 0.000 0.868 375 V CB 1.293 33.164 31.823 0.080 0.000 0.982 375 V HN 0.945 nan 8.190 nan 0.000 0.443 376 T N 4.157 118.756 114.554 0.074 0.000 2.696 376 T HA 0.592 4.943 4.350 0.002 0.000 0.291 376 T C -0.225 174.489 174.700 0.022 0.000 1.095 376 T CA -0.921 61.193 62.100 0.023 0.000 1.026 376 T CB 0.969 69.841 68.868 0.006 0.000 1.390 376 T HN 0.542 nan 8.240 nan 0.000 0.513 377 L N 1.544 122.770 121.223 0.006 0.000 2.476 377 L HA 0.445 4.786 4.340 0.002 0.000 0.255 377 L C 0.490 177.376 176.870 0.028 0.000 1.218 377 L CA -0.421 54.428 54.840 0.014 0.000 0.819 377 L CB 0.140 42.205 42.059 0.009 0.000 1.119 377 L HN 0.923 nan 8.230 nan 0.000 0.485 378 D N -0.708 119.710 120.400 0.030 0.000 2.592 378 D HA 0.197 4.838 4.640 0.002 0.000 0.259 378 D C 0.824 177.148 176.300 0.041 0.000 1.144 378 D CA -0.742 53.281 54.000 0.039 0.000 1.080 378 D CB 0.705 41.527 40.800 0.037 0.000 1.225 378 D HN 0.509 nan 8.370 nan 0.000 0.619 379 M N -0.532 119.095 119.600 0.046 0.000 2.108 379 M HA -0.194 4.288 4.480 0.002 0.000 0.261 379 M C 1.279 177.604 176.300 0.041 0.000 1.066 379 M CA 1.770 57.100 55.300 0.051 0.000 1.107 379 M CB -0.111 32.520 32.600 0.051 0.000 1.356 379 M HN 0.395 nan 8.290 nan 0.000 0.406 380 E N 0.832 121.049 120.200 0.028 0.000 2.110 380 E HA -0.193 4.159 4.350 0.002 0.000 0.193 380 E C 1.553 178.163 176.600 0.016 0.000 0.988 380 E CA 1.698 58.107 56.400 0.016 0.000 0.804 380 E CB -0.374 29.331 29.700 0.009 0.000 0.745 380 E HN 0.619 nan 8.360 nan 0.000 0.458 381 D N -1.158 119.254 120.400 0.020 0.000 2.234 381 D HA -0.034 4.607 4.640 0.002 0.000 0.205 381 D C 1.299 177.615 176.300 0.026 0.000 0.962 381 D CA 0.737 54.747 54.000 0.015 0.000 0.855 381 D CB 0.023 40.829 40.800 0.011 0.000 0.951 381 D HN 0.260 nan 8.370 nan 0.000 0.500 382 c N 0.411 119.038 118.600 0.045 0.000 3.097 382 c HA 0.346 4.917 4.570 0.002 0.000 0.335 382 c C 1.494 175.647 174.090 0.105 0.000 1.283 382 c CA -0.549 55.822 56.329 0.069 0.000 1.778 382 c CB -0.110 42.449 42.510 0.081 0.000 2.365 382 c HN 0.182 nan 8.230 nan 0.000 0.627 383 G N 0.033 108.891 108.800 0.097 0.000 2.378 383 G HA2 0.363 4.324 3.960 0.002 0.000 0.255 383 G HA3 0.363 4.324 3.960 0.002 0.000 0.255 383 G C -0.923 174.070 174.900 0.154 0.000 1.270 383 G CA 0.267 45.443 45.100 0.127 0.000 0.876 383 G HN 0.411 nan 8.290 nan 0.000 0.521 384 Y N 3.022 123.377 120.300 0.092 0.000 2.299 384 Y HA 0.374 4.925 4.550 0.002 0.000 0.326 384 Y C 0.339 176.291 175.900 0.087 0.000 1.164 384 Y CA -0.624 57.540 58.100 0.106 0.000 1.234 384 Y CB 0.872 39.435 38.460 0.172 0.000 1.219 384 Y HN 0.495 nan 8.280 nan 0.000 0.497 385 N N 0.000 118.270 118.700 -0.717 0.000 1.763 385 N HA 0.000 4.741 4.740 0.002 0.000 0.220 385 N CA 0.000 52.760 53.050 -0.484 0.000 0.885 385 N CB 0.000 38.327 38.487 -0.267 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667