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 3msk_1_A DATA FIRST_RESID -1 DATA SEQUENCE FVEMVDNLRG KSGQGYYVEM TVGSPPQTLN ILVDTGSSNF AVGAAPHPFL DATA SEQUENCE HRYYQRQLSS TYRDLRKGVY VPYTQGKWEG ELGTDLVSIP HGPNVTVRAN DATA SEQUENCE IAAITESDKF FINGSNWEGI LGLAYAEIAR PDDSLEPFFD SLVKQTHVPN DATA SEQUENCE LFSLQLcGAX XXXXXXXXXA SVGGSMIIGG IDHSLYTGSL WYTPIRREWY DATA SEQUENCE YEVIIVRVEI NGQDLKMDcK EYNYDKSIVD SGTTNLRLPK KVFEAAVKSI DATA SEQUENCE KAASSTEKFP DGFWLGEQLV cWQAGTTPWN IFPVISLYLM GEVTNQSFRI DATA SEQUENCE TILPQQYLRP VEDVATSQDD cYKFAISQSS TGTVMGAVIM EGFYVVFDRA DATA SEQUENCE RKRIGFAVSA cHVHDEFRTA AVEGPFVTLD MEDcGYNI 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.826 175.800 0.044 0.000 0.967 -1 F CA 0.000 58.030 58.000 0.049 0.000 1.383 -1 F CB 0.000 39.037 39.000 0.061 0.000 1.145 0 V N -1.839 118.162 119.914 0.145 0.000 2.490 0 V HA -0.207 3.915 4.120 0.002 0.000 0.250 0 V C 2.089 178.245 176.094 0.103 0.000 1.061 0 V CA 2.576 64.935 62.300 0.099 0.000 1.064 0 V CB -0.233 31.620 31.823 0.049 0.000 0.670 0 V HN 0.451 nan 8.190 nan 0.000 0.461 1 E N 1.009 121.284 120.200 0.125 0.000 2.265 1 E HA -0.162 4.190 4.350 0.002 0.000 0.196 1 E C 1.869 178.561 176.600 0.153 0.000 0.996 1 E CA 1.874 58.356 56.400 0.136 0.000 0.832 1 E CB -0.554 29.233 29.700 0.144 0.000 0.756 1 E HN 0.709 nan 8.360 nan 0.000 0.491 2 M N -0.191 119.504 119.600 0.158 0.000 2.509 2 M HA 0.136 4.617 4.480 0.002 0.000 0.250 2 M C 0.086 176.437 176.300 0.085 0.000 1.132 2 M CA -0.107 55.273 55.300 0.134 0.000 1.080 2 M CB 0.796 33.474 32.600 0.130 0.000 1.408 2 M HN -0.156 nan 8.290 nan 0.000 0.484 3 V N 2.337 122.296 119.914 0.075 0.000 2.655 3 V HA -0.066 4.056 4.120 0.002 0.000 0.300 3 V C 0.547 176.644 176.094 0.005 0.000 1.044 3 V CA 0.776 63.101 62.300 0.042 0.000 1.095 3 V CB 0.715 32.560 31.823 0.036 0.000 0.952 3 V HN 0.562 nan 8.190 nan 0.000 0.485 4 D N 3.120 123.519 120.400 -0.003 0.000 2.981 4 D HA -0.185 4.457 4.640 0.002 0.000 0.223 4 D C 0.969 177.239 176.300 -0.050 0.000 1.151 4 D CA 1.104 55.089 54.000 -0.025 0.000 0.827 4 D CB -0.803 39.975 40.800 -0.037 0.000 1.101 4 D HN 0.861 nan 8.370 nan 0.000 0.426 5 N N 0.176 118.861 118.700 -0.026 0.000 2.449 5 N HA 0.004 4.745 4.740 0.002 0.000 0.191 5 N C 0.217 175.724 175.510 -0.005 0.000 1.161 5 N CA 0.247 53.286 53.050 -0.019 0.000 0.863 5 N CB -0.058 38.466 38.487 0.063 0.000 0.980 5 N HN 0.410 nan 8.380 nan 0.000 0.458 6 L N 0.426 121.635 121.223 -0.024 0.000 2.341 6 L HA 0.552 4.893 4.340 0.002 0.000 0.278 6 L C 0.140 176.937 176.870 -0.123 0.000 1.005 6 L CA -0.809 54.004 54.840 -0.044 0.000 0.818 6 L CB 1.638 43.719 42.059 0.037 0.000 1.259 6 L HN -0.071 nan 8.230 nan 0.000 0.418 7 R N 1.490 121.751 120.500 -0.399 0.000 2.867 7 R HA 0.901 5.242 4.340 0.002 0.000 0.268 7 R C -0.435 175.292 176.300 -0.955 0.000 1.014 7 R CA -0.877 54.893 56.100 -0.550 0.000 0.946 7 R CB 2.313 32.343 30.300 -0.450 0.000 1.208 7 R HN 0.827 nan 8.270 nan 0.000 0.477 8 G N 0.450 108.919 108.800 -0.551 0.000 2.349 8 G HA2 0.344 4.305 3.960 0.002 0.000 0.294 8 G HA3 0.344 4.305 3.960 0.002 0.000 0.294 8 G C -1.661 173.154 174.900 -0.142 0.000 1.380 8 G CA -0.743 44.154 45.100 -0.337 0.000 0.811 8 G HN 0.250 nan 8.290 nan 0.000 0.519 9 K N -0.039 120.329 120.400 -0.053 0.000 2.328 9 K HA 0.660 4.981 4.320 0.002 0.000 0.246 9 K C 0.047 176.596 176.600 -0.085 0.000 0.955 9 K CA -0.694 55.564 56.287 -0.049 0.000 0.817 9 K CB 2.173 34.680 32.500 0.012 0.000 1.208 9 K HN 0.528 nan 8.250 nan 0.000 0.432 10 S N 0.481 116.139 115.700 -0.070 0.000 2.575 10 S HA 0.129 4.600 4.470 0.002 0.000 0.295 10 S C 1.242 175.826 174.600 -0.027 0.000 1.267 10 S CA 1.460 59.625 58.200 -0.057 0.000 1.074 10 S CB -0.550 62.635 63.200 -0.025 0.000 0.829 10 S HN 0.855 nan 8.310 nan 0.000 0.497 11 G N 4.149 112.935 108.800 -0.023 0.000 2.220 11 G HA2 -0.295 3.667 3.960 0.002 0.000 0.269 11 G HA3 -0.295 3.667 3.960 0.002 0.000 0.269 11 G C 0.571 175.492 174.900 0.034 0.000 0.977 11 G CA 0.830 45.938 45.100 0.012 0.000 0.634 11 G HN 0.740 nan 8.290 nan 0.000 0.539 12 Q N 0.019 119.844 119.800 0.042 0.000 2.282 12 Q HA 0.453 4.794 4.340 0.002 0.000 0.206 12 Q C 1.284 177.411 176.000 0.212 0.000 0.878 12 Q CA 0.403 56.304 55.803 0.164 0.000 0.944 12 Q CB 0.877 29.726 28.738 0.185 0.000 1.100 12 Q HN 1.616 nan 8.270 nan 0.000 0.509 13 G N 0.587 109.393 108.800 0.011 0.000 2.710 13 G HA2 -0.256 3.705 3.960 0.002 0.000 0.668 13 G HA3 -0.256 3.705 3.960 0.002 0.000 0.668 13 G C -1.299 173.501 174.900 -0.166 0.000 1.320 13 G CA -0.940 44.126 45.100 -0.056 0.000 0.860 13 G HN 0.174 nan 8.290 nan 0.000 0.538 14 Y N 0.184 120.431 120.300 -0.088 0.000 2.341 14 Y HA 0.669 5.220 4.550 0.002 0.000 0.337 14 Y C 0.635 176.469 175.900 -0.110 0.000 1.014 14 Y CA -0.304 57.716 58.100 -0.133 0.000 1.111 14 Y CB 1.718 40.105 38.460 -0.122 0.000 1.194 14 Y HN 0.782 nan 8.280 nan 0.000 0.462 15 Y N 0.211 120.539 120.300 0.047 0.000 2.570 15 Y HA 0.849 5.400 4.550 0.002 0.000 0.345 15 Y C -1.516 174.398 175.900 0.023 0.000 1.014 15 Y CA -1.791 56.304 58.100 -0.007 0.000 1.063 15 Y CB 1.046 39.534 38.460 0.047 0.000 1.272 15 Y HN 0.414 nan 8.280 nan 0.000 0.477 16 V N 1.386 121.434 119.914 0.224 0.000 2.823 16 V HA 0.383 4.505 4.120 0.002 0.000 0.312 16 V C -0.835 175.355 176.094 0.160 0.000 1.072 16 V CA -0.889 61.495 62.300 0.140 0.000 0.937 16 V CB 1.850 33.688 31.823 0.025 0.000 1.013 16 V HN 0.980 nan 8.190 nan 0.000 0.430 17 E N 5.219 125.516 120.200 0.162 0.000 2.316 17 E HA 0.433 4.784 4.350 0.002 0.000 0.275 17 E C -0.820 175.804 176.600 0.040 0.000 1.029 17 E CA -0.151 56.324 56.400 0.124 0.000 0.871 17 E CB 0.799 30.597 29.700 0.164 0.000 1.022 17 E HN 0.655 nan 8.360 nan 0.000 0.418 18 M N 2.240 121.846 119.600 0.010 0.000 2.619 18 M HA 0.313 4.794 4.480 0.002 0.000 0.297 18 M C -0.511 175.775 176.300 -0.023 0.000 1.229 18 M CA -0.913 54.364 55.300 -0.039 0.000 0.860 18 M CB 2.449 35.000 32.600 -0.082 0.000 1.741 18 M HN 0.525 nan 8.290 nan 0.000 0.462 19 T N -0.225 114.310 114.554 -0.033 0.000 2.863 19 T HA 0.823 5.174 4.350 0.002 0.000 0.285 19 T C -0.713 173.980 174.700 -0.011 0.000 1.009 19 T CA -0.772 61.317 62.100 -0.018 0.000 0.989 19 T CB 1.495 70.355 68.868 -0.014 0.000 1.004 19 T HN 0.658 nan 8.240 nan 0.000 0.455 20 V N -0.853 119.043 119.914 -0.030 0.000 2.709 20 V HA 0.974 5.095 4.120 0.002 0.000 0.308 20 V C 0.463 176.560 176.094 0.005 0.000 1.062 20 V CA 0.089 62.348 62.300 -0.069 0.000 0.901 20 V CB 0.591 32.211 31.823 -0.338 0.000 1.003 20 V HN 1.983 nan 8.190 nan 0.000 0.425 21 G N 3.132 111.980 108.800 0.080 0.000 2.796 21 G HA2 0.128 4.089 3.960 0.002 0.000 0.571 21 G HA3 0.128 4.089 3.960 0.002 0.000 0.571 21 G C -0.396 174.573 174.900 0.115 0.000 1.370 21 G CA -0.282 44.919 45.100 0.168 0.000 0.856 21 G HN 1.787 nan 8.290 nan 0.000 0.538 22 S N 2.420 118.191 115.700 0.118 0.000 2.707 22 S HA 0.700 5.171 4.470 0.002 0.000 0.303 22 S C -2.091 172.551 174.600 0.070 0.000 1.132 22 S CA -0.531 57.717 58.200 0.079 0.000 1.046 22 S CB 2.687 65.930 63.200 0.072 0.000 1.004 22 S HN 0.811 nan 8.310 nan 0.000 0.483 23 P HA 0.271 nan 4.420 nan 0.000 0.271 23 P C -2.950 174.377 177.300 0.046 0.000 1.233 23 P CA -1.433 61.691 63.100 0.040 0.000 0.789 23 P CB -0.774 30.942 31.700 0.027 0.000 0.951 24 P HA 0.236 nan 4.420 nan 0.000 0.276 24 P C -0.694 176.620 177.300 0.022 0.000 1.235 24 P CA 0.152 63.269 63.100 0.029 0.000 0.772 24 P CB 0.371 32.079 31.700 0.013 0.000 0.871 25 Q N 1.180 120.995 119.800 0.026 0.000 2.325 25 Q HA 0.340 4.681 4.340 0.002 0.000 0.262 25 Q C -0.297 175.699 176.000 -0.006 0.000 0.968 25 Q CA -0.492 55.320 55.803 0.015 0.000 0.877 25 Q CB 1.055 29.823 28.738 0.050 0.000 1.253 25 Q HN 0.355 nan 8.270 nan 0.000 0.448 26 T N 3.722 118.269 114.554 -0.012 0.000 2.884 26 T HA 0.449 4.800 4.350 0.002 0.000 0.298 26 T C -0.145 174.545 174.700 -0.017 0.000 0.998 26 T CA -0.073 62.019 62.100 -0.012 0.000 1.124 26 T CB 0.235 69.098 68.868 -0.008 0.000 0.931 26 T HN 0.333 nan 8.240 nan 0.000 0.531 27 L N 2.881 124.099 121.223 -0.008 0.000 2.424 27 L HA 0.507 4.849 4.340 0.002 0.000 0.258 27 L C -0.422 176.453 176.870 0.009 0.000 0.995 27 L CA -1.331 53.505 54.840 -0.006 0.000 0.821 27 L CB 1.971 44.032 42.059 0.003 0.000 1.383 27 L HN 0.418 nan 8.230 nan 0.000 0.410 28 N N 2.495 121.182 118.700 -0.022 0.000 2.455 28 N HA 0.554 5.296 4.740 0.002 0.000 0.280 28 N C -1.074 174.472 175.510 0.061 0.000 1.055 28 N CA -0.284 52.747 53.050 -0.031 0.000 0.961 28 N CB 1.921 40.185 38.487 -0.372 0.000 1.121 28 N HN 0.330 nan 8.380 nan 0.000 0.476 29 I N 2.407 123.048 120.570 0.117 0.000 2.478 29 I HA 0.237 4.408 4.170 0.002 0.000 0.287 29 I C 0.184 176.307 176.117 0.009 0.000 1.042 29 I CA -0.620 60.730 61.300 0.084 0.000 1.067 29 I CB 1.847 39.898 38.000 0.084 0.000 1.233 29 I HN 0.314 nan 8.210 nan 0.000 0.431 30 L N 6.810 127.915 121.223 -0.196 0.000 2.513 30 L HA 0.174 4.515 4.340 0.002 0.000 0.272 30 L C -0.367 176.361 176.870 -0.238 0.000 1.187 30 L CA -0.019 54.586 54.840 -0.392 0.000 0.895 30 L CB 0.912 42.327 42.059 -1.072 0.000 1.147 30 L HN 0.300 nan 8.230 nan 0.000 0.483 31 V N 5.181 124.993 119.914 -0.169 0.000 2.405 31 V HA 0.140 4.262 4.120 0.002 0.000 0.264 31 V C -0.194 175.792 176.094 -0.179 0.000 1.048 31 V CA -0.083 62.109 62.300 -0.180 0.000 0.966 31 V CB 1.017 32.749 31.823 -0.152 0.000 1.015 31 V HN 0.682 nan 8.190 nan 0.000 0.477 32 D N 3.330 123.617 120.400 -0.188 0.000 2.421 32 D HA 0.204 4.845 4.640 0.002 0.000 0.254 32 D C 1.053 177.290 176.300 -0.105 0.000 1.238 32 D CA -0.216 53.705 54.000 -0.133 0.000 0.919 32 D CB 1.786 42.513 40.800 -0.122 0.000 1.152 32 D HN 0.563 nan 8.370 nan 0.000 0.552 33 T N -0.093 114.414 114.554 -0.079 0.000 3.160 33 T HA 0.147 4.499 4.350 0.002 0.000 0.257 33 T C 1.402 176.211 174.700 0.181 0.000 1.147 33 T CA 0.309 62.428 62.100 0.032 0.000 1.064 33 T CB 0.120 68.936 68.868 -0.088 0.000 0.949 33 T HN 0.292 nan 8.240 nan 0.000 0.526 34 G N 0.797 109.661 108.800 0.108 0.000 3.434 34 G HA2 0.466 4.427 3.960 0.002 0.000 0.258 34 G HA3 0.466 4.427 3.960 0.002 0.000 0.258 34 G C 0.176 175.135 174.900 0.100 0.000 1.128 34 G CA 0.056 45.256 45.100 0.166 0.000 0.792 34 G HN 0.784 nan 8.290 nan 0.000 0.539 35 S N -2.160 113.547 115.700 0.012 0.000 2.656 35 S HA 0.631 5.102 4.470 0.002 0.000 0.273 35 S C -0.096 174.485 174.600 -0.032 0.000 1.168 35 S CA -0.309 57.883 58.200 -0.014 0.000 0.817 35 S CB 1.708 64.945 63.200 0.061 0.000 1.146 35 S HN -0.080 nan 8.310 nan 0.000 0.475 36 S N 0.210 115.910 115.700 0.001 0.000 2.780 36 S HA 0.389 4.860 4.470 0.002 0.000 0.248 36 S C -0.491 174.171 174.600 0.104 0.000 1.036 36 S CA -0.406 57.806 58.200 0.020 0.000 1.061 36 S CB -0.333 62.864 63.200 -0.006 0.000 1.037 36 S HN 0.683 nan 8.310 nan 0.000 0.584 37 N N 1.150 119.941 118.700 0.152 0.000 2.399 37 N HA 0.450 5.191 4.740 0.002 0.000 0.295 37 N C -1.316 174.323 175.510 0.215 0.000 1.048 37 N CA -0.449 52.730 53.050 0.215 0.000 0.886 37 N CB 0.780 39.466 38.487 0.332 0.000 1.185 37 N HN 0.102 nan 8.380 nan 0.000 0.487 38 F N 2.656 122.629 119.950 0.039 0.000 2.375 38 F HA 0.650 5.179 4.527 0.002 0.000 0.362 38 F C -0.542 175.211 175.800 -0.079 0.000 1.129 38 F CA -1.422 56.554 58.000 -0.040 0.000 1.154 38 F CB -0.257 38.732 39.000 -0.019 0.000 1.205 38 F HN 0.454 nan 8.300 nan 0.000 0.513 39 A N 6.478 129.081 122.820 -0.361 0.000 2.359 39 A HA 0.745 5.067 4.320 0.002 0.000 0.303 39 A C -1.470 175.827 177.584 -0.479 0.000 1.066 39 A CA -0.382 51.307 52.037 -0.579 0.000 0.730 39 A CB 1.250 19.593 19.000 -1.094 0.000 1.211 39 A HN 1.105 nan 8.150 nan 0.000 0.439 40 V N 0.239 119.930 119.914 -0.372 0.000 2.789 40 V HA 0.936 5.057 4.120 0.002 0.000 0.311 40 V C 0.403 176.540 176.094 0.071 0.000 1.073 40 V CA -0.204 62.010 62.300 -0.144 0.000 0.921 40 V CB 1.281 32.944 31.823 -0.267 0.000 1.009 40 V HN 1.539 nan 8.190 nan 0.000 0.426 41 G N 1.904 110.841 108.800 0.229 0.000 2.380 41 G HA2 0.520 4.481 3.960 0.002 0.000 0.242 41 G HA3 0.520 4.481 3.960 0.002 0.000 0.242 41 G C 0.551 175.569 174.900 0.197 0.000 1.298 41 G CA 0.116 45.359 45.100 0.238 0.000 0.878 41 G HN 1.923 nan 8.290 nan 0.000 0.542 42 A N 1.174 124.086 122.820 0.152 0.000 2.585 42 A HA 0.770 5.092 4.320 0.002 0.000 0.266 42 A C 0.806 178.384 177.584 -0.011 0.000 1.178 42 A CA 0.816 52.936 52.037 0.139 0.000 0.966 42 A CB 0.204 19.239 19.000 0.058 0.000 1.170 42 A HN 1.690 nan 8.150 nan 0.000 0.558 43 A N 0.501 123.198 122.820 -0.206 0.000 2.498 43 A HA 0.755 5.077 4.320 0.002 0.000 0.298 43 A C -3.058 174.009 177.584 -0.862 0.000 1.075 43 A CA -1.688 50.052 52.037 -0.495 0.000 0.714 43 A CB 0.970 19.844 19.000 -0.209 0.000 1.299 43 A HN -0.017 nan 8.150 nan 0.000 0.407 44 P HA 0.028 nan 4.420 nan 0.000 0.235 44 P C -0.444 176.680 177.300 -0.294 0.000 1.765 44 P CA 0.274 62.935 63.100 -0.733 0.000 1.034 44 P CB -0.634 30.792 31.700 -0.457 0.000 1.984 45 H N 4.779 123.653 119.070 -0.326 0.000 2.848 45 H HA 0.062 4.620 4.556 0.003 0.000 0.341 45 H C -1.085 174.116 175.328 -0.213 0.000 1.060 45 H CA -1.186 54.712 56.048 -0.251 0.000 1.444 45 H CB 1.068 30.692 29.762 -0.229 0.000 1.446 45 H HN 0.129 nan 8.280 nan 0.000 0.583 46 P HA -0.174 nan 4.420 nan 0.000 0.218 46 P C 1.170 178.579 177.300 0.183 0.000 1.148 46 P CA 1.047 64.090 63.100 -0.095 0.000 0.822 46 P CB 0.010 31.599 31.700 -0.184 0.000 0.784 47 F N -0.545 119.499 119.950 0.156 0.000 2.661 47 F HA 0.123 4.651 4.527 0.002 0.000 0.298 47 F C 1.576 177.261 175.800 -0.191 0.000 1.137 47 F CA -0.536 57.461 58.000 -0.005 0.000 1.454 47 F CB -1.199 37.829 39.000 0.046 0.000 1.103 47 F HN -0.161 nan 8.300 nan 0.000 0.577 48 L N -0.097 121.127 121.223 0.002 0.000 2.331 48 L HA 0.124 4.466 4.340 0.002 0.000 0.278 48 L C 1.400 178.212 176.870 -0.096 0.000 1.106 48 L CA -0.294 54.457 54.840 -0.148 0.000 0.824 48 L CB 0.857 42.792 42.059 -0.206 0.000 1.142 48 L HN 0.023 nan 8.230 nan 0.000 0.443 49 H N 2.490 121.512 119.070 -0.080 0.000 2.462 49 H HA 0.024 4.582 4.556 0.002 0.000 0.292 49 H C 0.147 175.447 175.328 -0.046 0.000 1.049 49 H CA 0.784 56.798 56.048 -0.057 0.000 1.334 49 H CB 0.180 29.889 29.762 -0.088 0.000 1.404 49 H HN 0.505 nan 8.280 nan 0.000 0.544 50 R N -1.579 118.962 120.500 0.069 0.000 2.774 50 R HA 0.307 4.649 4.340 0.002 0.000 0.279 50 R C -1.921 174.385 176.300 0.009 0.000 1.022 50 R CA -1.112 54.953 56.100 -0.059 0.000 0.855 50 R CB 1.228 31.474 30.300 -0.090 0.000 1.279 50 R HN 0.111 nan 8.270 nan 0.000 0.485 51 Y N -2.248 118.043 120.300 -0.015 0.000 2.624 51 Y HA 0.493 5.045 4.550 0.002 0.000 0.334 51 Y C -1.501 174.444 175.900 0.076 0.000 1.155 51 Y CA -1.619 56.481 58.100 0.001 0.000 1.046 51 Y CB 0.543 38.984 38.460 -0.032 0.000 1.316 51 Y HN 0.592 nan 8.280 nan 0.000 0.457 52 Y N 3.028 123.375 120.300 0.078 0.000 2.544 52 Y HA 0.279 4.830 4.550 0.002 0.000 0.330 52 Y C -0.453 175.468 175.900 0.035 0.000 1.136 52 Y CA -0.703 57.401 58.100 0.006 0.000 1.417 52 Y CB 0.819 39.271 38.460 -0.013 0.000 1.229 52 Y HN 0.723 nan 8.280 nan 0.000 0.532 53 Q N 7.455 127.271 119.800 0.027 0.000 2.506 53 Q HA 0.259 4.601 4.340 0.002 0.000 0.242 53 Q C 0.872 176.660 176.000 -0.352 0.000 1.060 53 Q CA -0.450 55.271 55.803 -0.136 0.000 0.826 53 Q CB 0.960 29.658 28.738 -0.066 0.000 1.169 53 Q HN 0.805 nan 8.270 nan 0.000 0.521 54 R N 1.033 121.105 120.500 -0.713 0.000 2.127 54 R HA -0.217 4.125 4.340 0.002 0.000 0.238 54 R C 2.182 178.217 176.300 -0.442 0.000 1.134 54 R CA 1.481 57.057 56.100 -0.873 0.000 0.975 54 R CB 0.033 29.510 30.300 -1.371 0.000 0.865 54 R HN 0.578 nan 8.270 nan 0.000 0.447 55 Q N 1.198 120.830 119.800 -0.281 0.000 2.234 55 Q HA -0.170 4.172 4.340 0.002 0.000 0.206 55 Q C 1.613 177.571 176.000 -0.070 0.000 0.980 55 Q CA 1.547 57.269 55.803 -0.135 0.000 0.869 55 Q CB -0.262 28.422 28.738 -0.090 0.000 0.912 55 Q HN 0.454 nan 8.270 nan 0.000 0.436 56 L N 1.061 122.243 121.223 -0.068 0.000 2.591 56 L HA 0.171 4.512 4.340 0.002 0.000 0.228 56 L C 0.960 177.846 176.870 0.027 0.000 1.133 56 L CA -0.013 54.819 54.840 -0.014 0.000 0.880 56 L CB 0.267 42.321 42.059 -0.008 0.000 1.033 56 L HN 0.033 nan 8.230 nan 0.000 0.450 57 S N -0.751 114.973 115.700 0.040 0.000 2.474 57 S HA 0.191 4.662 4.470 0.002 0.000 0.321 57 S C 1.110 175.793 174.600 0.139 0.000 1.080 57 S CA -0.560 57.712 58.200 0.119 0.000 1.106 57 S CB 1.325 64.656 63.200 0.218 0.000 0.984 57 S HN 0.269 nan 8.310 nan 0.000 0.464 58 S N 2.848 118.615 115.700 0.111 0.000 2.561 58 S HA -0.040 4.432 4.470 0.002 0.000 0.225 58 S C 1.214 175.881 174.600 0.112 0.000 0.977 58 S CA 0.790 59.049 58.200 0.098 0.000 0.926 58 S CB -0.542 62.698 63.200 0.066 0.000 0.769 58 S HN 0.840 nan 8.310 nan 0.000 0.533 59 T N -2.194 112.445 114.554 0.141 0.000 3.092 59 T HA 0.253 4.604 4.350 0.002 0.000 0.258 59 T C 0.034 174.819 174.700 0.141 0.000 1.031 59 T CA -0.644 61.526 62.100 0.117 0.000 0.925 59 T CB -0.636 68.293 68.868 0.100 0.000 1.036 59 T HN 0.386 nan 8.240 nan 0.000 0.544 60 Y N 3.425 123.779 120.300 0.090 0.000 2.526 60 Y HA 0.417 4.970 4.550 0.004 0.000 0.330 60 Y C 0.086 176.030 175.900 0.072 0.000 1.156 60 Y CA -1.086 57.076 58.100 0.104 0.000 1.419 60 Y CB 0.366 38.870 38.460 0.073 0.000 1.250 60 Y HN 0.074 nan 8.280 nan 0.000 0.540 61 R N 4.767 124.736 120.500 -0.885 0.000 2.561 61 R HA 0.200 4.541 4.340 0.002 0.000 0.297 61 R C -1.337 174.407 176.300 -0.927 0.000 0.969 61 R CA -1.108 54.548 56.100 -0.741 0.000 0.879 61 R CB 1.355 31.480 30.300 -0.291 0.000 1.178 61 R HN 0.640 nan 8.270 nan 0.000 0.445 62 D N 2.680 122.706 120.400 -0.623 0.000 2.351 62 D HA 0.064 4.705 4.640 0.002 0.000 0.251 62 D C 0.645 176.894 176.300 -0.086 0.000 1.137 62 D CA 0.063 53.943 54.000 -0.201 0.000 0.879 62 D CB 1.260 42.071 40.800 0.018 0.000 1.181 62 D HN 0.470 nan 8.370 nan 0.000 0.448 63 L N 3.196 124.415 121.223 -0.007 0.000 2.592 63 L HA 0.154 4.495 4.340 0.002 0.000 0.227 63 L C 0.650 177.540 176.870 0.033 0.000 1.127 63 L CA -0.068 54.781 54.840 0.015 0.000 0.884 63 L CB -0.030 42.053 42.059 0.039 0.000 1.065 63 L HN 0.414 nan 8.230 nan 0.000 0.457 64 R N 0.849 121.377 120.500 0.048 0.000 3.251 64 R HA -0.196 4.146 4.340 0.002 0.000 0.249 64 R C -0.164 176.164 176.300 0.048 0.000 0.949 64 R CA 0.630 56.760 56.100 0.049 0.000 0.645 64 R CB -1.596 28.724 30.300 0.034 0.000 1.065 64 R HN 0.221 nan 8.270 nan 0.000 0.452 65 K N -0.041 120.395 120.400 0.061 0.000 2.557 65 K HA 0.462 4.783 4.320 0.002 0.000 0.257 65 K C -0.239 176.404 176.600 0.071 0.000 0.933 65 K CA -0.152 56.169 56.287 0.056 0.000 0.820 65 K CB 1.956 34.488 32.500 0.053 0.000 1.330 65 K HN 0.182 nan 8.250 nan 0.000 0.432 66 G N 0.986 109.824 108.800 0.062 0.000 2.488 66 G HA2 0.642 4.604 3.960 0.002 0.000 0.318 66 G HA3 0.642 4.604 3.960 0.002 0.000 0.318 66 G C -0.746 174.196 174.900 0.070 0.000 1.188 66 G CA -0.580 44.565 45.100 0.074 0.000 0.944 66 G HN 0.383 nan 8.290 nan 0.000 0.495 67 V N -1.909 118.046 119.914 0.068 0.000 2.841 67 V HA 0.674 4.796 4.120 0.002 0.000 0.310 67 V C -1.517 174.536 176.094 -0.069 0.000 1.090 67 V CA -1.248 61.056 62.300 0.006 0.000 0.930 67 V CB 1.518 33.343 31.823 0.004 0.000 1.014 67 V HN 0.765 nan 8.190 nan 0.000 0.425 68 Y N 2.405 122.549 120.300 -0.260 0.000 2.346 68 Y HA 0.764 5.316 4.550 0.002 0.000 0.332 68 Y C -0.918 174.715 175.900 -0.446 0.000 0.985 68 Y CA -0.792 57.114 58.100 -0.323 0.000 1.112 68 Y CB 2.200 40.548 38.460 -0.187 0.000 1.170 68 Y HN 0.549 nan 8.280 nan 0.000 0.447 69 V N 9.145 128.384 119.914 -1.125 0.000 2.289 69 V HA 0.371 4.492 4.120 0.002 0.000 0.272 69 V C -2.369 173.292 176.094 -0.722 0.000 1.026 69 V CA -1.675 60.080 62.300 -0.908 0.000 0.807 69 V CB 0.646 31.661 31.823 -1.347 0.000 1.044 69 V HN 0.621 nan 8.190 nan 0.000 0.443 70 P HA 0.554 nan 4.420 nan 0.000 0.279 70 P C -1.311 175.944 177.300 -0.075 0.000 1.252 70 P CA -0.154 62.768 63.100 -0.297 0.000 0.811 70 P CB 1.149 32.848 31.700 -0.002 0.000 1.035 71 Y N -3.648 116.629 120.300 -0.039 0.000 2.853 71 Y HA 0.454 5.005 4.550 0.002 0.000 0.326 71 Y C 1.489 177.408 175.900 0.032 0.000 1.384 71 Y CA -0.908 57.201 58.100 0.015 0.000 1.077 71 Y CB -0.738 37.751 38.460 0.048 0.000 1.395 71 Y HN 0.159 nan 8.280 nan 0.000 0.451 72 T N -0.616 114.115 114.554 0.295 0.000 2.516 72 T HA -0.174 4.177 4.350 0.002 0.000 0.261 72 T C 0.849 175.604 174.700 0.093 0.000 1.130 72 T CA 2.110 64.307 62.100 0.161 0.000 1.193 72 T CB -0.312 68.649 68.868 0.155 0.000 0.864 72 T HN 0.475 nan 8.240 nan 0.000 0.410 73 Q N 1.670 121.582 119.800 0.186 0.000 2.735 73 Q HA 0.519 4.861 4.340 0.002 0.000 0.380 73 Q C 0.340 176.346 176.000 0.011 0.000 1.060 73 Q CA -0.060 55.806 55.803 0.106 0.000 1.025 73 Q CB 0.042 28.874 28.738 0.158 0.000 1.350 73 Q HN 0.702 nan 8.270 nan 0.000 0.424 74 G N 0.369 108.956 108.800 -0.354 0.000 2.339 74 G HA2 0.295 4.256 3.960 0.002 0.000 0.275 74 G HA3 0.295 4.256 3.960 0.002 0.000 0.275 74 G C -1.684 172.541 174.900 -1.125 0.000 1.323 74 G CA -0.332 44.448 45.100 -0.533 0.000 0.927 74 G HN 0.245 nan 8.290 nan 0.000 0.486 75 K N -1.332 118.607 120.400 -0.768 0.000 2.625 75 K HA 0.689 5.011 4.320 0.002 0.000 0.284 75 K C -1.167 175.286 176.600 -0.245 0.000 0.984 75 K CA -0.802 55.098 56.287 -0.645 0.000 0.865 75 K CB 1.168 33.315 32.500 -0.588 0.000 1.468 75 K HN 1.618 nan 8.250 nan 0.000 0.407 76 W N 1.230 122.275 121.300 -0.424 0.000 2.950 76 W HA 0.749 5.410 4.660 0.002 0.000 0.340 76 W C -1.388 174.858 176.519 -0.455 0.000 1.139 76 W CA -0.595 56.431 57.345 -0.533 0.000 1.188 76 W CB 1.398 30.238 29.460 -1.033 0.000 1.426 76 W HN 0.970 nan 8.180 nan 0.000 0.531 77 E N 1.621 121.789 120.200 -0.053 0.000 2.408 77 E HA 0.813 5.164 4.350 0.002 0.000 0.275 77 E C -0.840 175.881 176.600 0.200 0.000 0.935 77 E CA -0.875 55.483 56.400 -0.070 0.000 0.775 77 E CB 2.287 31.949 29.700 -0.064 0.000 1.277 77 E HN 0.784 nan 8.360 nan 0.000 0.455 78 G N 0.878 109.801 108.800 0.206 0.000 2.494 78 G HA2 0.362 4.324 3.960 0.002 0.000 0.308 78 G HA3 0.362 4.324 3.960 0.002 0.000 0.308 78 G C -1.605 173.397 174.900 0.170 0.000 1.263 78 G CA -0.815 44.412 45.100 0.212 0.000 0.840 78 G HN 0.483 nan 8.290 nan 0.000 0.479 79 E N 0.164 120.459 120.200 0.158 0.000 2.165 79 E HA 0.473 4.824 4.350 0.002 0.000 0.266 79 E C -0.452 176.250 176.600 0.169 0.000 0.889 79 E CA -0.496 55.987 56.400 0.138 0.000 0.756 79 E CB 2.439 32.207 29.700 0.113 0.000 1.131 79 E HN 0.302 nan 8.360 nan 0.000 0.411 80 L N 2.353 123.670 121.223 0.156 0.000 2.397 80 L HA 0.576 4.917 4.340 0.002 0.000 0.271 80 L C 0.742 177.712 176.870 0.166 0.000 1.148 80 L CA 0.071 55.007 54.840 0.159 0.000 0.825 80 L CB 0.717 42.853 42.059 0.128 0.000 1.117 80 L HN 0.688 nan 8.230 nan 0.000 0.456 81 G N 0.553 109.462 108.800 0.182 0.000 2.606 81 G HA2 0.606 4.567 3.960 0.002 0.000 0.300 81 G HA3 0.606 4.567 3.960 0.002 0.000 0.300 81 G C -1.219 173.758 174.900 0.128 0.000 1.360 81 G CA -0.142 45.037 45.100 0.132 0.000 0.783 81 G HN 0.575 nan 8.290 nan 0.000 0.484 82 T N -2.071 112.508 114.554 0.041 0.000 2.916 82 T HA 0.799 5.150 4.350 0.002 0.000 0.292 82 T C -1.390 173.388 174.700 0.131 0.000 1.064 82 T CA -0.638 61.521 62.100 0.099 0.000 1.011 82 T CB 2.928 71.826 68.868 0.049 0.000 1.152 82 T HN 0.653 nan 8.240 nan 0.000 0.510 83 D N -0.464 120.043 120.400 0.179 0.000 2.692 83 D HA 0.319 4.961 4.640 0.002 0.000 0.290 83 D C -1.068 175.324 176.300 0.153 0.000 1.281 83 D CA -0.654 53.467 54.000 0.202 0.000 0.804 83 D CB 1.698 42.700 40.800 0.337 0.000 1.331 83 D HN 0.676 nan 8.370 nan 0.000 0.432 84 L N 0.991 122.293 121.223 0.131 0.000 2.331 84 L HA 0.499 4.841 4.340 0.002 0.000 0.278 84 L C -0.218 176.713 176.870 0.102 0.000 1.106 84 L CA -0.528 54.373 54.840 0.101 0.000 0.824 84 L CB 1.118 43.222 42.059 0.076 0.000 1.142 84 L HN 0.078 nan 8.230 nan 0.000 0.443 85 V N 2.096 122.076 119.914 0.110 0.000 2.638 85 V HA 0.566 4.687 4.120 0.002 0.000 0.306 85 V C -0.222 175.922 176.094 0.084 0.000 1.052 85 V CA -0.466 61.896 62.300 0.103 0.000 0.885 85 V CB 2.035 33.955 31.823 0.162 0.000 0.999 85 V HN 0.926 nan 8.190 nan 0.000 0.424 86 S N 4.353 120.068 115.700 0.025 0.000 2.627 86 S HA 0.801 5.273 4.470 0.002 0.000 0.283 86 S C -1.021 173.560 174.600 -0.033 0.000 1.127 86 S CA -0.860 57.351 58.200 0.019 0.000 0.863 86 S CB 2.120 65.326 63.200 0.010 0.000 1.121 86 S HN 0.509 nan 8.310 nan 0.000 0.479 87 I N 1.983 122.541 120.570 -0.019 0.000 2.371 87 I HA 0.328 4.500 4.170 0.002 0.000 0.282 87 I C -1.963 174.118 176.117 -0.060 0.000 1.031 87 I CA -2.472 58.802 61.300 -0.043 0.000 1.180 87 I CB 1.658 39.646 38.000 -0.021 0.000 1.336 87 I HN 0.454 nan 8.210 nan 0.000 0.467 88 P HA -0.188 nan 4.420 nan 0.000 0.215 88 P C 0.614 177.700 177.300 -0.358 0.000 1.157 88 P CA 1.604 64.544 63.100 -0.266 0.000 0.874 88 P CB 0.045 31.515 31.700 -0.382 0.000 0.790 89 H N -0.802 118.284 119.070 0.028 0.000 2.540 89 H HA 0.553 5.111 4.556 0.003 0.000 0.264 89 H C 1.009 176.363 175.328 0.043 0.000 1.427 89 H CA 0.085 56.155 56.048 0.037 0.000 1.103 89 H CB -0.294 29.488 29.762 0.034 0.000 1.572 89 H HN 0.119 nan 8.280 nan 0.000 0.511 90 G N 0.714 109.566 108.800 0.087 0.000 2.870 90 G HA2 0.318 4.279 3.960 0.002 0.000 0.299 90 G HA3 0.318 4.279 3.960 0.002 0.000 0.299 90 G C -2.786 172.162 174.900 0.080 0.000 1.324 90 G CA -1.331 43.819 45.100 0.083 0.000 0.808 90 G HN -0.085 nan 8.290 nan 0.000 0.535 91 P HA 0.094 nan 4.420 nan 0.000 0.269 91 P C -0.605 176.727 177.300 0.053 0.000 1.217 91 P CA -0.144 63.004 63.100 0.081 0.000 0.783 91 P CB 0.678 32.416 31.700 0.063 0.000 0.898 92 N N 0.511 119.243 118.700 0.053 0.000 3.245 92 N HA 0.250 4.992 4.740 0.002 0.000 0.296 92 N C -0.474 175.052 175.510 0.025 0.000 1.254 92 N CA -0.127 52.943 53.050 0.033 0.000 1.190 92 N CB -0.633 37.875 38.487 0.035 0.000 1.460 92 N HN 0.208 nan 8.380 nan 0.000 0.538 93 V N -2.395 117.529 119.914 0.016 0.000 3.159 93 V HA 0.731 4.852 4.120 0.002 0.000 0.308 93 V C -0.207 175.890 176.094 0.004 0.000 1.190 93 V CA -0.790 61.513 62.300 0.005 0.000 1.037 93 V CB 2.108 33.923 31.823 -0.014 0.000 1.060 93 V HN 0.044 nan 8.190 nan 0.000 0.437 94 T N 2.115 116.669 114.554 -0.001 0.000 2.848 94 T HA 0.777 5.128 4.350 0.002 0.000 0.285 94 T C -0.378 174.320 174.700 -0.003 0.000 0.995 94 T CA -0.261 61.846 62.100 0.012 0.000 0.970 94 T CB 1.410 70.288 68.868 0.017 0.000 0.976 94 T HN 1.600 nan 8.240 nan 0.000 0.441 95 V N 1.078 120.999 119.914 0.011 0.000 3.126 95 V HA 0.770 4.892 4.120 0.002 0.000 0.314 95 V C -0.501 175.610 176.094 0.029 0.000 1.138 95 V CA -1.651 60.637 62.300 -0.021 0.000 1.034 95 V CB 2.018 33.768 31.823 -0.122 0.000 1.075 95 V HN 0.830 nan 8.190 nan 0.000 0.442 96 R N 1.491 121.997 120.500 0.011 0.000 2.207 96 R HA 0.793 5.134 4.340 0.002 0.000 0.334 96 R C -0.323 176.012 176.300 0.058 0.000 1.013 96 R CA 0.361 56.489 56.100 0.046 0.000 0.858 96 R CB 0.808 31.123 30.300 0.026 0.000 1.094 96 R HN 1.279 nan 8.270 nan 0.000 0.457 97 A N 3.963 126.864 122.820 0.136 0.000 2.430 97 A HA 0.462 4.783 4.320 0.002 0.000 0.300 97 A C -1.004 176.711 177.584 0.219 0.000 1.124 97 A CA -1.083 51.066 52.037 0.187 0.000 0.766 97 A CB 1.226 20.427 19.000 0.336 0.000 1.328 97 A HN 0.773 nan 8.150 nan 0.000 0.424 98 N N 0.419 119.250 118.700 0.218 0.000 2.492 98 N HA 0.361 5.102 4.740 0.002 0.000 0.262 98 N C -0.892 174.790 175.510 0.287 0.000 1.202 98 N CA 0.629 53.807 53.050 0.213 0.000 0.926 98 N CB 0.597 39.192 38.487 0.179 0.000 1.078 98 N HN 0.504 nan 8.380 nan 0.000 0.454 99 I N 0.887 121.578 120.570 0.202 0.000 2.512 99 I HA 0.281 4.453 4.170 0.002 0.000 0.287 99 I C -0.282 175.883 176.117 0.080 0.000 1.069 99 I CA -1.015 60.318 61.300 0.054 0.000 1.056 99 I CB 1.874 39.877 38.000 0.004 0.000 1.229 99 I HN 0.366 nan 8.210 nan 0.000 0.429 100 A N 5.159 127.983 122.820 0.007 0.000 2.310 100 A HA 0.708 5.029 4.320 0.002 0.000 0.300 100 A C 0.397 177.996 177.584 0.025 0.000 1.269 100 A CA -0.360 51.731 52.037 0.091 0.000 0.909 100 A CB 0.339 19.467 19.000 0.214 0.000 1.144 100 A HN 0.813 nan 8.150 nan 0.000 0.540 101 A N 4.149 127.047 122.820 0.131 0.000 2.376 101 A HA 0.519 4.841 4.320 0.002 0.000 0.298 101 A C 0.112 177.764 177.584 0.112 0.000 1.271 101 A CA -0.301 51.816 52.037 0.133 0.000 0.926 101 A CB -0.530 18.539 19.000 0.114 0.000 1.141 101 A HN 0.764 nan 8.150 nan 0.000 0.539 102 I N 3.284 123.904 120.570 0.083 0.000 2.452 102 I HA 0.104 4.276 4.170 0.002 0.000 0.287 102 I C 1.430 177.622 176.117 0.125 0.000 1.079 102 I CA 0.361 61.732 61.300 0.118 0.000 1.387 102 I CB 1.045 39.075 38.000 0.051 0.000 1.404 102 I HN 0.798 nan 8.210 nan 0.000 0.522 103 T N 0.697 115.320 114.554 0.115 0.000 2.975 103 T HA 0.269 4.620 4.350 0.002 0.000 0.257 103 T C 0.281 175.029 174.700 0.081 0.000 1.003 103 T CA -0.277 61.868 62.100 0.074 0.000 0.932 103 T CB 0.362 69.259 68.868 0.048 0.000 1.087 103 T HN 0.618 nan 8.240 nan 0.000 0.512 104 E N 0.858 121.118 120.200 0.101 0.000 2.352 104 E HA 0.550 4.901 4.350 0.002 0.000 0.280 104 E C -1.602 175.043 176.600 0.074 0.000 0.930 104 E CA -0.606 55.847 56.400 0.089 0.000 0.765 104 E CB 2.076 31.813 29.700 0.062 0.000 1.219 104 E HN 0.349 nan 8.360 nan 0.000 0.434 105 S N 2.424 118.178 115.700 0.090 0.000 2.565 105 S HA 0.588 5.059 4.470 0.002 0.000 0.269 105 S C -1.751 172.899 174.600 0.083 0.000 1.153 105 S CA -1.058 57.168 58.200 0.043 0.000 0.835 105 S CB 1.743 64.934 63.200 -0.014 0.000 1.122 105 S HN 0.355 nan 8.310 nan 0.000 0.462 106 D N 1.048 121.486 120.400 0.064 0.000 2.575 106 D HA 0.416 5.058 4.640 0.002 0.000 0.250 106 D C -0.888 175.497 176.300 0.142 0.000 1.279 106 D CA -0.384 53.663 54.000 0.079 0.000 0.925 106 D CB 1.376 42.178 40.800 0.003 0.000 1.261 106 D HN 0.735 nan 8.370 nan 0.000 0.567 107 K N 1.155 121.682 120.400 0.210 0.000 3.150 107 K HA -0.241 4.080 4.320 0.002 0.000 0.267 107 K C -0.010 176.810 176.600 0.368 0.000 1.028 107 K CA 0.261 56.706 56.287 0.263 0.000 0.753 107 K CB -1.086 31.540 32.500 0.211 0.000 1.288 107 K HN 0.424 nan 8.250 nan 0.000 0.473 108 F N 0.196 120.222 119.950 0.127 0.000 2.539 108 F HA 0.269 4.797 4.527 0.002 0.000 0.277 108 F C 0.537 176.314 175.800 -0.039 0.000 0.925 108 F CA -0.071 57.958 58.000 0.049 0.000 1.193 108 F CB 0.345 39.244 39.000 -0.167 0.000 1.128 108 F HN -0.058 nan 8.300 nan 0.000 0.740 109 F N 2.416 122.442 119.950 0.128 0.000 2.518 109 F HA 0.247 4.775 4.527 0.002 0.000 0.359 109 F C 0.194 175.952 175.800 -0.069 0.000 1.118 109 F CA -0.351 57.539 58.000 -0.183 0.000 1.287 109 F CB -0.072 38.788 39.000 -0.232 0.000 1.132 109 F HN -0.207 nan 8.300 nan 0.000 0.587 110 I N 2.859 123.344 120.570 -0.143 0.000 2.315 110 I HA 0.128 4.300 4.170 0.002 0.000 0.291 110 I C 0.050 175.971 176.117 -0.326 0.000 1.006 110 I CA -0.707 60.499 61.300 -0.157 0.000 1.265 110 I CB 0.897 38.807 38.000 -0.149 0.000 1.387 110 I HN 0.473 nan 8.210 nan 0.000 0.475 111 N N 4.842 123.178 118.700 -0.607 0.000 2.452 111 N HA 0.250 4.992 4.740 0.002 0.000 0.266 111 N C 0.797 175.992 175.510 -0.524 0.000 1.209 111 N CA 1.357 53.728 53.050 -1.131 0.000 0.929 111 N CB 0.785 38.258 38.487 -1.691 0.000 1.063 111 N HN 0.843 nan 8.380 nan 0.000 0.472 112 G N 1.491 110.062 108.800 -0.382 0.000 2.194 112 G HA2 -0.250 3.712 3.960 0.002 0.000 0.236 112 G HA3 -0.250 3.712 3.960 0.002 0.000 0.236 112 G C 0.158 174.985 174.900 -0.121 0.000 0.987 112 G CA 0.345 45.325 45.100 -0.201 0.000 0.635 112 G HN 1.022 nan 8.290 nan 0.000 0.520 113 S N -0.640 114.943 115.700 -0.195 0.000 2.652 113 S HA 0.563 5.035 4.470 0.002 0.000 0.270 113 S C 0.525 175.034 174.600 -0.151 0.000 1.243 113 S CA 0.214 58.293 58.200 -0.203 0.000 0.999 113 S CB 1.703 64.621 63.200 -0.469 0.000 0.973 113 S HN 0.416 nan 8.310 nan 0.000 0.544 114 N N 1.116 119.707 118.700 -0.181 0.000 2.401 114 N HA 0.168 4.910 4.740 0.002 0.000 0.264 114 N C -0.730 174.478 175.510 -0.502 0.000 1.238 114 N CA -0.594 52.259 53.050 -0.328 0.000 0.889 114 N CB 0.299 38.593 38.487 -0.321 0.000 1.196 114 N HN 0.819 nan 8.380 nan 0.000 0.511 115 W N -0.076 121.020 121.300 -0.340 0.000 2.781 115 W HA 0.514 5.175 4.660 0.003 0.000 0.345 115 W C -0.799 175.660 176.519 -0.100 0.000 1.085 115 W CA -0.705 56.440 57.345 -0.333 0.000 1.198 115 W CB 0.819 30.123 29.460 -0.260 0.000 1.423 115 W HN -0.115 nan 8.180 nan 0.000 0.532 116 E N 1.176 121.565 120.200 0.316 0.000 2.676 116 E HA 0.356 4.707 4.350 0.002 0.000 0.225 116 E C 0.420 177.257 176.600 0.394 0.000 0.944 116 E CA 0.026 56.528 56.400 0.169 0.000 1.156 116 E CB 1.540 31.262 29.700 0.036 0.000 1.117 116 E HN 0.694 nan 8.360 nan 0.000 0.523 117 G N 0.149 109.268 108.800 0.531 0.000 2.489 117 G HA2 0.567 4.528 3.960 0.002 0.000 0.305 117 G HA3 0.567 4.528 3.960 0.002 0.000 0.305 117 G C -1.839 173.154 174.900 0.156 0.000 1.311 117 G CA -0.687 44.622 45.100 0.348 0.000 0.813 117 G HN 0.052 nan 8.290 nan 0.000 0.480 118 I N -0.552 120.033 120.570 0.024 0.000 2.686 118 I HA 0.707 4.879 4.170 0.002 0.000 0.295 118 I C -1.780 174.365 176.117 0.047 0.000 1.114 118 I CA -1.225 60.023 61.300 -0.086 0.000 1.038 118 I CB 2.141 40.074 38.000 -0.112 0.000 1.238 118 I HN 0.515 nan 8.210 nan 0.000 0.420 119 L N 7.553 128.765 121.223 -0.018 0.000 2.324 119 L HA 0.687 5.029 4.340 0.002 0.000 0.274 119 L C -0.197 176.624 176.870 -0.082 0.000 1.012 119 L CA -0.037 54.783 54.840 -0.033 0.000 0.859 119 L CB 1.118 43.033 42.059 -0.240 0.000 1.224 119 L HN 0.631 nan 8.230 nan 0.000 0.429 120 G N 5.098 113.898 108.800 0.000 0.000 2.338 120 G HA2 0.432 4.393 3.960 0.002 0.000 0.295 120 G HA3 0.432 4.393 3.960 0.002 0.000 0.295 120 G C 0.342 175.215 174.900 -0.045 0.000 1.132 120 G CA -0.403 44.688 45.100 -0.015 0.000 0.922 120 G HN 0.721 nan 8.290 nan 0.000 0.427 121 L N 1.929 123.083 121.223 -0.115 0.000 2.640 121 L HA 0.269 4.610 4.340 0.002 0.000 0.230 121 L C 1.846 178.665 176.870 -0.084 0.000 1.123 121 L CA -0.115 54.615 54.840 -0.183 0.000 0.900 121 L CB 0.059 41.806 42.059 -0.520 0.000 1.146 121 L HN 0.588 nan 8.230 nan 0.000 0.484 122 A N -0.860 121.891 122.820 -0.116 0.000 2.275 122 A HA 0.404 4.726 4.320 0.002 0.000 0.282 122 A C -0.693 176.650 177.584 -0.402 0.000 1.275 122 A CA -0.145 51.649 52.037 -0.406 0.000 0.842 122 A CB 0.062 18.868 19.000 -0.323 0.000 1.280 122 A HN 0.080 nan 8.150 nan 0.000 0.508 123 Y N -1.670 118.508 120.300 -0.204 0.000 2.326 123 Y HA 0.420 4.971 4.550 0.001 0.000 0.324 123 Y C 1.676 177.560 175.900 -0.026 0.000 1.291 123 Y CA 0.319 58.376 58.100 -0.072 0.000 1.348 123 Y CB 0.827 39.256 38.460 -0.052 0.000 1.294 123 Y HN 0.667 nan 8.280 nan 0.000 0.525 124 A N 0.672 123.613 122.820 0.202 0.000 1.978 124 A HA -0.255 4.066 4.320 0.002 0.000 0.220 124 A C 1.991 179.641 177.584 0.110 0.000 1.170 124 A CA 1.901 54.015 52.037 0.128 0.000 0.636 124 A CB -0.828 18.244 19.000 0.119 0.000 0.810 124 A HN 0.933 nan 8.150 nan 0.000 0.448 125 E N 0.551 120.832 120.200 0.135 0.000 2.169 125 E HA -0.225 4.126 4.350 0.002 0.000 0.202 125 E C 1.381 178.050 176.600 0.115 0.000 1.016 125 E CA 1.960 58.440 56.400 0.132 0.000 0.817 125 E CB -0.451 29.361 29.700 0.187 0.000 0.736 125 E HN 0.824 nan 8.360 nan 0.000 0.462 126 I N -2.623 117.974 120.570 0.046 0.000 3.941 126 I HA 0.475 4.646 4.170 0.002 0.000 0.335 126 I C 0.475 176.586 176.117 -0.009 0.000 1.402 126 I CA -0.462 60.816 61.300 -0.037 0.000 1.112 126 I CB 0.343 38.145 38.000 -0.330 0.000 1.043 126 I HN 0.020 nan 8.210 nan 0.000 0.395 127 A N 1.539 124.382 122.820 0.039 0.000 2.445 127 A HA 0.543 4.865 4.320 0.002 0.000 0.242 127 A C 0.062 177.688 177.584 0.070 0.000 1.075 127 A CA -0.082 51.996 52.037 0.069 0.000 0.777 127 A CB 0.258 19.311 19.000 0.087 0.000 1.013 127 A HN 0.517 nan 8.150 nan 0.000 0.493 128 R N 1.852 122.403 120.500 0.085 0.000 2.514 128 R HA 0.469 4.810 4.340 0.002 0.000 0.301 128 R C -1.914 174.428 176.300 0.071 0.000 0.962 128 R CA -1.672 54.460 56.100 0.053 0.000 0.882 128 R CB 1.565 31.865 30.300 0.001 0.000 1.143 128 R HN 0.532 nan 8.270 nan 0.000 0.452 129 P HA 0.022 nan 4.420 nan 0.000 0.240 129 P C -1.016 176.309 177.300 0.042 0.000 1.190 129 P CA 0.714 63.834 63.100 0.033 0.000 0.781 129 P CB 0.327 32.046 31.700 0.031 0.000 0.931 130 D N -2.102 118.330 120.400 0.052 0.000 2.692 130 D HA 0.055 4.696 4.640 0.002 0.000 0.290 130 D C 0.059 176.395 176.300 0.060 0.000 1.281 130 D CA -0.656 53.375 54.000 0.052 0.000 0.804 130 D CB -0.221 40.604 40.800 0.043 0.000 1.331 130 D HN -0.316 nan 8.370 nan 0.000 0.432 131 D N -0.514 119.921 120.400 0.058 0.000 2.392 131 D HA -0.133 4.509 4.640 0.002 0.000 0.228 131 D C 1.217 177.553 176.300 0.059 0.000 1.003 131 D CA 1.015 55.053 54.000 0.063 0.000 0.917 131 D CB -0.436 40.401 40.800 0.062 0.000 0.890 131 D HN 0.304 nan 8.370 nan 0.000 0.532 132 S N -0.676 115.056 115.700 0.053 0.000 2.562 132 S HA 0.007 4.478 4.470 0.002 0.000 0.221 132 S C 0.836 175.471 174.600 0.058 0.000 0.975 132 S CA -0.614 57.616 58.200 0.049 0.000 0.918 132 S CB -0.456 62.768 63.200 0.040 0.000 0.772 132 S HN 0.188 nan 8.310 nan 0.000 0.531 133 L N 3.395 124.661 121.223 0.071 0.000 2.385 133 L HA 0.358 4.699 4.340 0.002 0.000 0.285 133 L C 0.227 177.153 176.870 0.092 0.000 1.125 133 L CA -0.168 54.724 54.840 0.086 0.000 0.890 133 L CB 0.027 42.148 42.059 0.103 0.000 1.251 133 L HN 0.299 nan 8.230 nan 0.000 0.445 134 E N 6.504 126.752 120.200 0.081 0.000 2.493 134 E HA 0.078 4.429 4.350 0.002 0.000 0.255 134 E C -2.129 174.530 176.600 0.098 0.000 0.999 134 E CA -1.390 55.056 56.400 0.076 0.000 0.934 134 E CB 0.560 30.289 29.700 0.049 0.000 0.940 134 E HN 0.428 nan 8.360 nan 0.000 0.473 135 P HA -0.060 nan 4.420 nan 0.000 0.270 135 P C -0.034 177.340 177.300 0.123 0.000 1.223 135 P CA -0.126 63.053 63.100 0.131 0.000 0.785 135 P CB 0.358 32.120 31.700 0.102 0.000 0.923 136 F N 1.964 121.924 119.950 0.016 0.000 2.095 136 F HA -0.222 4.307 4.527 0.004 0.000 0.298 136 F C 1.912 177.669 175.800 -0.072 0.000 1.104 136 F CA 1.537 59.496 58.000 -0.068 0.000 1.232 136 F CB -0.738 38.125 39.000 -0.229 0.000 0.987 136 F HN 0.210 nan 8.300 nan 0.000 0.475 137 F N 1.346 121.174 119.950 -0.204 0.000 2.186 137 F HA -0.171 4.358 4.527 0.005 0.000 0.299 137 F C 2.352 178.002 175.800 -0.251 0.000 1.090 137 F CA 1.969 59.790 58.000 -0.299 0.000 1.307 137 F CB -0.583 38.357 39.000 -0.100 0.000 1.019 137 F HN 0.030 nan 8.300 nan 0.000 0.489 138 D N -0.709 119.681 120.400 -0.016 0.000 2.117 138 D HA -0.157 4.484 4.640 0.002 0.000 0.197 138 D C 2.335 178.534 176.300 -0.168 0.000 0.987 138 D CA 1.633 55.613 54.000 -0.034 0.000 0.829 138 D CB -0.130 40.697 40.800 0.044 0.000 0.961 138 D HN 0.267 nan 8.370 nan 0.000 0.460 139 S N 1.162 116.719 115.700 -0.237 0.000 2.353 139 S HA -0.164 4.307 4.470 0.002 0.000 0.222 139 S C 1.993 176.355 174.600 -0.396 0.000 1.035 139 S CA 0.471 58.508 58.200 -0.271 0.000 1.025 139 S CB -0.423 62.644 63.200 -0.223 0.000 0.902 139 S HN 0.151 nan 8.310 nan 0.000 0.440 140 L N 1.932 122.742 121.223 -0.688 0.000 2.021 140 L HA -0.111 4.231 4.340 0.002 0.000 0.215 140 L C 2.203 178.780 176.870 -0.488 0.000 1.074 140 L CA 1.737 56.148 54.840 -0.716 0.000 0.760 140 L CB -0.669 40.727 42.059 -1.106 0.000 0.889 140 L HN 0.162 nan 8.230 nan 0.000 0.433 141 V N -0.903 118.730 119.914 -0.468 0.000 2.548 141 V HA -0.218 3.904 4.120 0.002 0.000 0.249 141 V C 2.544 178.525 176.094 -0.188 0.000 1.055 141 V CA 1.686 63.814 62.300 -0.286 0.000 1.065 141 V CB -0.527 31.186 31.823 -0.185 0.000 0.681 141 V HN 0.431 nan 8.190 nan 0.000 0.462 142 K N -0.421 119.873 120.400 -0.177 0.000 2.148 142 K HA -0.128 4.193 4.320 0.002 0.000 0.204 142 K C 2.078 178.588 176.600 -0.151 0.000 1.050 142 K CA 1.237 57.446 56.287 -0.129 0.000 0.942 142 K CB -0.014 32.426 32.500 -0.100 0.000 0.724 142 K HN 0.518 nan 8.250 nan 0.000 0.446 143 Q N -0.454 119.237 119.800 -0.182 0.000 2.352 143 Q HA 0.017 4.358 4.340 0.002 0.000 0.212 143 Q C 0.447 176.329 176.000 -0.197 0.000 0.888 143 Q CA 0.465 56.167 55.803 -0.169 0.000 0.934 143 Q CB 1.175 29.825 28.738 -0.146 0.000 1.093 143 Q HN 0.278 nan 8.270 nan 0.000 0.523 144 T N -3.652 110.766 114.554 -0.227 0.000 2.724 144 T HA 0.255 4.607 4.350 0.002 0.000 0.274 144 T C 0.288 174.812 174.700 -0.293 0.000 0.984 144 T CA -0.782 61.183 62.100 -0.225 0.000 1.024 144 T CB 0.858 69.645 68.868 -0.135 0.000 1.320 144 T HN 0.014 nan 8.240 nan 0.000 0.555 145 H N -0.415 118.632 119.070 -0.038 0.000 2.519 145 H HA 0.357 4.914 4.556 0.001 0.000 0.289 145 H C 0.098 175.420 175.328 -0.011 0.000 1.040 145 H CA -0.058 55.978 56.048 -0.018 0.000 1.165 145 H CB -0.148 29.614 29.762 -0.000 0.000 1.462 145 H HN 0.239 nan 8.280 nan 0.000 0.555 146 V N 4.093 124.023 119.914 0.026 0.000 2.479 146 V HA 0.035 4.157 4.120 0.002 0.000 0.281 146 V C -1.738 174.374 176.094 0.030 0.000 1.031 146 V CA -1.171 61.138 62.300 0.016 0.000 1.038 146 V CB 0.683 32.455 31.823 -0.085 0.000 0.981 146 V HN 0.152 nan 8.190 nan 0.000 0.478 147 P HA 0.021 nan 4.420 nan 0.000 0.268 147 P C -0.034 177.359 177.300 0.155 0.000 1.208 147 P CA -0.179 62.989 63.100 0.112 0.000 0.777 147 P CB 0.326 32.102 31.700 0.128 0.000 0.875 148 N N 2.455 121.256 118.700 0.169 0.000 3.178 148 N HA 0.197 4.939 4.740 0.002 0.000 0.300 148 N C -0.735 174.955 175.510 0.300 0.000 1.242 148 N CA -0.014 53.203 53.050 0.280 0.000 1.192 148 N CB -1.248 37.366 38.487 0.211 0.000 1.463 148 N HN 0.340 nan 8.380 nan 0.000 0.539 149 L N -1.448 119.982 121.223 0.345 0.000 2.775 149 L HA 0.774 5.115 4.340 0.002 0.000 0.263 149 L C -1.620 175.358 176.870 0.182 0.000 1.017 149 L CA -1.185 53.739 54.840 0.141 0.000 0.891 149 L CB 1.333 43.397 42.059 0.007 0.000 1.482 149 L HN -0.010 nan 8.230 nan 0.000 0.410 150 F N -0.370 119.494 119.950 -0.143 0.000 2.662 150 F HA 0.948 5.476 4.527 0.002 0.000 0.312 150 F C -0.875 174.822 175.800 -0.172 0.000 1.113 150 F CA -0.310 57.587 58.000 -0.172 0.000 0.951 150 F CB 1.551 40.370 39.000 -0.303 0.000 1.344 150 F HN 0.760 nan 8.300 nan 0.000 0.462 151 S N 1.481 117.145 115.700 -0.060 0.000 2.546 151 S HA 0.846 5.317 4.470 0.002 0.000 0.274 151 S C -1.696 172.893 174.600 -0.019 0.000 1.121 151 S CA -0.858 57.206 58.200 -0.228 0.000 0.887 151 S CB 1.844 64.739 63.200 -0.509 0.000 1.094 151 S HN 0.886 nan 8.310 nan 0.000 0.474 152 L N 1.858 123.041 121.223 -0.067 0.000 2.356 152 L HA 0.558 4.899 4.340 0.002 0.000 0.277 152 L C -0.369 176.569 176.870 0.112 0.000 0.996 152 L CA -0.420 54.443 54.840 0.039 0.000 0.822 152 L CB 2.003 44.084 42.059 0.035 0.000 1.256 152 L HN 0.766 nan 8.230 nan 0.000 0.413 153 Q N 4.743 124.654 119.800 0.185 0.000 2.425 153 Q HA 0.474 4.816 4.340 0.002 0.000 0.254 153 Q C -1.451 174.530 176.000 -0.033 0.000 1.032 153 Q CA -0.577 55.327 55.803 0.168 0.000 0.798 153 Q CB 1.195 30.028 28.738 0.160 0.000 1.210 153 Q HN 0.606 nan 8.270 nan 0.000 0.491 154 L N 3.229 124.373 121.223 -0.131 0.000 2.265 154 L HA 0.318 4.659 4.340 0.002 0.000 0.288 154 L C 0.470 177.301 176.870 -0.065 0.000 1.058 154 L CA -0.645 53.979 54.840 -0.360 0.000 0.809 154 L CB 1.114 42.759 42.059 -0.689 0.000 1.179 154 L HN 0.771 nan 8.230 nan 0.000 0.429 155 c N 1.354 119.997 118.600 0.071 0.000 2.865 155 c HA 0.177 4.749 4.570 0.002 0.000 0.280 155 c C 1.555 175.721 174.090 0.127 0.000 1.255 155 c CA 0.108 56.495 56.329 0.096 0.000 1.705 155 c CB -0.466 42.083 42.510 0.065 0.000 2.080 155 c HN 1.159 nan 8.230 nan 0.000 0.591 156 G N 1.623 110.567 108.800 0.241 0.000 2.372 156 G HA2 0.266 4.227 3.960 0.002 0.000 0.290 156 G HA3 0.266 4.227 3.960 0.002 0.000 0.290 156 G C 0.316 175.249 174.900 0.054 0.000 0.965 156 G CA 0.570 45.762 45.100 0.153 0.000 1.263 156 G HN 1.964 nan 8.290 nan 0.000 0.498 169 S N 0.310 115.989 115.700 -0.036 0.000 2.651 169 S HA 0.795 5.267 4.470 0.002 0.000 0.291 169 S C -0.065 174.492 174.600 -0.073 0.000 1.141 169 S CA 0.102 58.268 58.200 -0.057 0.000 1.027 169 S CB 1.690 64.865 63.200 -0.042 0.000 1.043 169 S HN 1.762 nan 8.310 nan 0.000 0.530 170 V N -1.097 118.742 119.914 -0.124 0.000 3.001 170 V HA 1.038 5.160 4.120 0.002 0.000 0.314 170 V C 0.235 176.290 176.094 -0.065 0.000 1.099 170 V CA -0.277 61.957 62.300 -0.109 0.000 0.989 170 V CB 1.181 32.830 31.823 -0.290 0.000 1.040 170 V HN 1.303 nan 8.190 nan 0.000 0.434 171 G N -0.703 108.132 108.800 0.060 0.000 2.733 171 G HA2 0.961 4.922 3.960 0.002 0.000 0.288 171 G HA3 0.961 4.922 3.960 0.002 0.000 0.288 171 G C -0.425 174.578 174.900 0.172 0.000 1.373 171 G CA -0.331 44.812 45.100 0.072 0.000 0.895 171 G HN 1.744 nan 8.290 nan 0.000 0.479 172 G N -1.484 107.367 108.800 0.085 0.000 2.341 172 G HA2 0.555 4.517 3.960 0.002 0.000 0.299 172 G HA3 0.555 4.517 3.960 0.002 0.000 0.299 172 G C -1.498 173.405 174.900 0.005 0.000 1.274 172 G CA -0.060 45.055 45.100 0.025 0.000 0.853 172 G HN 1.165 nan 8.290 nan 0.000 0.493 173 S N -0.141 115.559 115.700 -0.000 0.000 2.619 173 S HA 0.596 5.068 4.470 0.002 0.000 0.280 173 S C -0.592 174.031 174.600 0.040 0.000 1.150 173 S CA -0.458 57.759 58.200 0.028 0.000 0.978 173 S CB 1.504 64.733 63.200 0.049 0.000 1.041 173 S HN 0.742 nan 8.310 nan 0.000 0.485 174 M N 5.383 125.001 119.600 0.030 0.000 2.066 174 M HA 0.507 4.988 4.480 0.002 0.000 0.340 174 M C -1.577 174.753 176.300 0.049 0.000 1.053 174 M CA -0.622 54.700 55.300 0.038 0.000 0.983 174 M CB 0.209 32.801 32.600 -0.013 0.000 1.520 174 M HN 0.432 nan 8.290 nan 0.000 0.428 175 I N 6.893 127.496 120.570 0.055 0.000 2.297 175 I HA 0.314 4.485 4.170 0.002 0.000 0.291 175 I C -0.158 175.924 176.117 -0.058 0.000 1.033 175 I CA -0.425 60.844 61.300 -0.051 0.000 1.253 175 I CB 0.499 38.432 38.000 -0.111 0.000 1.396 175 I HN 0.644 nan 8.210 nan 0.000 0.476 176 I N 5.020 125.564 120.570 -0.043 0.000 2.331 176 I HA 0.353 4.525 4.170 0.002 0.000 0.292 176 I C 1.176 177.289 176.117 -0.006 0.000 0.998 176 I CA -0.053 61.309 61.300 0.103 0.000 1.267 176 I CB 1.103 39.192 38.000 0.147 0.000 1.386 176 I HN 0.882 nan 8.210 nan 0.000 0.476 177 G N 4.261 113.122 108.800 0.101 0.000 2.141 177 G HA2 -0.079 3.883 3.960 0.002 0.000 0.242 177 G HA3 -0.079 3.883 3.960 0.002 0.000 0.242 177 G C 0.327 175.195 174.900 -0.054 0.000 0.982 177 G CA -0.017 45.122 45.100 0.066 0.000 0.662 177 G HN 1.260 nan 8.290 nan 0.000 0.527 178 G N -1.329 107.316 108.800 -0.258 0.000 2.348 178 G HA2 0.585 4.547 3.960 0.002 0.000 0.296 178 G HA3 0.585 4.547 3.960 0.002 0.000 0.296 178 G C -1.653 173.097 174.900 -0.250 0.000 1.258 178 G CA -0.275 44.686 45.100 -0.231 0.000 0.868 178 G HN 0.828 nan 8.290 nan 0.000 0.488 179 I N 0.789 121.358 120.570 -0.002 0.000 2.533 179 I HA 0.351 4.523 4.170 0.002 0.000 0.290 179 I C -1.547 174.673 176.117 0.171 0.000 1.056 179 I CA -0.656 60.701 61.300 0.096 0.000 1.057 179 I CB 2.448 40.497 38.000 0.081 0.000 1.240 179 I HN 0.389 nan 8.210 nan 0.000 0.423 180 D N 5.222 125.741 120.400 0.198 0.000 2.392 180 D HA 0.208 4.849 4.640 0.002 0.000 0.228 180 D C 1.009 177.259 176.300 -0.082 0.000 1.074 180 D CA -0.224 53.842 54.000 0.109 0.000 0.838 180 D CB 0.848 41.745 40.800 0.162 0.000 1.067 180 D HN 0.480 nan 8.370 nan 0.000 0.511 181 H N 1.733 120.890 119.070 0.146 0.000 2.457 181 H HA -0.123 4.435 4.556 0.002 0.000 0.297 181 H C 1.855 177.014 175.328 -0.281 0.000 1.092 181 H CA 1.364 57.351 56.048 -0.103 0.000 1.309 181 H CB 0.041 29.742 29.762 -0.102 0.000 1.382 181 H HN 0.415 nan 8.280 nan 0.000 0.535 182 S N 0.704 116.355 115.700 -0.082 0.000 2.515 182 S HA -0.008 4.464 4.470 0.002 0.000 0.231 182 S C 1.915 176.427 174.600 -0.147 0.000 0.987 182 S CA 0.171 58.308 58.200 -0.105 0.000 0.936 182 S CB -0.501 62.670 63.200 -0.048 0.000 0.766 182 S HN 0.304 nan 8.310 nan 0.000 0.528 183 L N 0.403 121.486 121.223 -0.233 0.000 2.599 183 L HA 0.301 4.642 4.340 0.002 0.000 0.230 183 L C 0.536 177.282 176.870 -0.207 0.000 1.141 183 L CA -0.140 54.500 54.840 -0.333 0.000 0.877 183 L CB -0.542 41.101 42.059 -0.694 0.000 1.009 183 L HN 0.620 nan 8.230 nan 0.000 0.447 184 Y N -2.467 117.687 120.300 -0.242 0.000 2.655 184 Y HA 0.687 5.238 4.550 0.002 0.000 0.336 184 Y C -0.390 175.524 175.900 0.023 0.000 1.154 184 Y CA -1.293 56.773 58.100 -0.057 0.000 1.055 184 Y CB 1.150 39.634 38.460 0.040 0.000 1.295 184 Y HN -0.121 nan 8.280 nan 0.000 0.465 185 T N -1.044 113.611 114.554 0.168 0.000 2.916 185 T HA 0.749 5.101 4.350 0.002 0.000 0.292 185 T C 0.476 175.303 174.700 0.212 0.000 1.064 185 T CA -0.274 61.867 62.100 0.067 0.000 1.011 185 T CB 1.066 69.965 68.868 0.052 0.000 1.152 185 T HN 2.221 nan 8.240 nan 0.000 0.510 186 G N 1.222 110.102 108.800 0.134 0.000 2.578 186 G HA2 -0.124 3.838 3.960 0.002 0.000 0.275 186 G HA3 -0.124 3.838 3.960 0.002 0.000 0.275 186 G C 0.094 175.156 174.900 0.270 0.000 1.271 186 G CA 0.028 45.236 45.100 0.179 0.000 0.941 186 G HN 1.453 nan 8.290 nan 0.000 0.564 187 S N -1.159 114.689 115.700 0.247 0.000 2.578 187 S HA 0.650 5.122 4.470 0.002 0.000 0.283 187 S C 0.594 175.236 174.600 0.070 0.000 1.195 187 S CA -0.628 57.659 58.200 0.145 0.000 1.050 187 S CB 0.644 63.816 63.200 -0.047 0.000 1.012 187 S HN 0.697 nan 8.310 nan 0.000 0.511 188 L N 3.320 124.451 121.223 -0.152 0.000 2.426 188 L HA 0.271 4.612 4.340 0.002 0.000 0.271 188 L C -0.884 175.560 176.870 -0.711 0.000 1.169 188 L CA 0.050 54.618 54.840 -0.453 0.000 0.836 188 L CB 0.418 42.101 42.059 -0.627 0.000 1.112 188 L HN 0.678 nan 8.230 nan 0.000 0.465 189 W N 2.256 123.102 121.300 -0.758 0.000 2.739 189 W HA 0.446 5.107 4.660 0.003 0.000 0.331 189 W C -0.874 175.026 176.519 -1.032 0.000 1.049 189 W CA -0.278 56.474 57.345 -0.988 0.000 1.234 189 W CB 1.178 29.722 29.460 -1.525 0.000 1.404 189 W HN 0.164 nan 8.180 nan 0.000 0.477 190 Y N 1.512 121.644 120.300 -0.280 0.000 2.360 190 Y HA 0.568 5.120 4.550 0.003 0.000 0.337 190 Y C 0.568 176.673 175.900 0.343 0.000 1.039 190 Y CA -0.817 57.289 58.100 0.009 0.000 1.109 190 Y CB 2.096 40.529 38.460 -0.045 0.000 1.201 190 Y HN 0.133 nan 8.280 nan 0.000 0.458 191 T N 4.602 119.499 114.554 0.571 0.000 2.829 191 T HA 0.499 4.851 4.350 0.002 0.000 0.280 191 T C -2.858 172.021 174.700 0.297 0.000 0.999 191 T CA -2.568 59.818 62.100 0.477 0.000 0.983 191 T CB 1.046 70.152 68.868 0.398 0.000 0.968 191 T HN 0.251 nan 8.240 nan 0.000 0.446 192 P HA 0.300 nan 4.420 nan 0.000 0.271 192 P C -0.537 176.870 177.300 0.179 0.000 1.216 192 P CA -0.247 62.955 63.100 0.171 0.000 0.776 192 P CB 0.345 32.128 31.700 0.137 0.000 0.881 193 I N 3.664 124.340 120.570 0.176 0.000 2.406 193 I HA 0.115 4.287 4.170 0.002 0.000 0.293 193 I C 1.960 178.176 176.117 0.165 0.000 1.101 193 I CA 0.072 61.502 61.300 0.216 0.000 1.334 193 I CB 0.318 38.480 38.000 0.271 0.000 1.421 193 I HN 0.422 nan 8.210 nan 0.000 0.513 194 R N 5.778 126.388 120.500 0.183 0.000 2.120 194 R HA -0.003 4.338 4.340 0.002 0.000 0.234 194 R C 0.603 176.962 176.300 0.098 0.000 1.123 194 R CA 1.127 57.310 56.100 0.138 0.000 0.975 194 R CB 0.263 30.661 30.300 0.162 0.000 0.866 194 R HN 0.653 nan 8.270 nan 0.000 0.446 195 R N -0.166 120.421 120.500 0.144 0.000 2.633 195 R HA 0.066 4.408 4.340 0.002 0.000 0.255 195 R C -1.782 174.605 176.300 0.146 0.000 1.106 195 R CA -0.445 55.691 56.100 0.059 0.000 0.959 195 R CB 1.229 31.488 30.300 -0.069 0.000 1.259 195 R HN 0.035 nan 8.270 nan 0.000 0.453 196 E N 5.127 125.248 120.200 -0.131 0.000 1.861 196 E HA 0.097 4.448 4.350 0.002 0.000 0.263 196 E C -0.233 176.327 176.600 -0.066 0.000 1.137 196 E CA -0.006 56.054 56.400 -0.567 0.000 0.944 196 E CB 0.295 29.357 29.700 -1.063 0.000 1.092 196 E HN 0.502 nan 8.360 nan 0.000 0.420 197 W N 2.177 123.447 121.300 -0.049 0.000 4.502 197 W HA 0.156 4.817 4.660 0.002 0.000 0.167 197 W C -0.348 176.142 176.519 -0.048 0.000 3.449 197 W CA -0.277 57.073 57.345 0.008 0.000 1.214 197 W CB -0.536 28.929 29.460 0.008 0.000 2.088 197 W HN 0.060 nan 8.180 nan 0.000 0.386 198 Y N 1.015 120.987 120.300 -0.545 0.000 2.258 198 Y HA 0.157 4.709 4.550 0.003 0.000 0.345 198 Y C 0.067 175.872 175.900 -0.158 0.000 1.303 198 Y CA 0.216 58.057 58.100 -0.431 0.000 1.537 198 Y CB -0.102 37.977 38.460 -0.635 0.000 1.383 198 Y HN -0.128 nan 8.280 nan 0.000 0.606 199 Y N 0.939 121.425 120.300 0.310 0.000 2.636 199 Y HA 0.105 4.656 4.550 0.002 0.000 0.334 199 Y C 0.458 176.518 175.900 0.268 0.000 1.286 199 Y CA -0.511 57.797 58.100 0.347 0.000 1.688 199 Y CB -0.547 38.141 38.460 0.381 0.000 1.662 199 Y HN 0.415 nan 8.280 nan 0.000 0.465 200 E N 2.299 122.721 120.200 0.370 0.000 2.313 200 E HA 0.479 4.831 4.350 0.002 0.000 0.276 200 E C -0.727 176.046 176.600 0.288 0.000 1.031 200 E CA -0.470 56.124 56.400 0.324 0.000 0.857 200 E CB 0.888 30.881 29.700 0.487 0.000 1.040 200 E HN 0.382 nan 8.360 nan 0.000 0.408 201 V N 1.449 121.498 119.914 0.225 0.000 3.158 201 V HA 0.637 4.758 4.120 0.002 0.000 0.311 201 V C -0.537 175.642 176.094 0.141 0.000 1.181 201 V CA -0.997 61.411 62.300 0.181 0.000 1.054 201 V CB 1.707 33.629 31.823 0.166 0.000 1.085 201 V HN 0.616 nan 8.190 nan 0.000 0.446 202 I N 1.724 122.357 120.570 0.105 0.000 2.410 202 I HA 0.474 4.645 4.170 0.002 0.000 0.286 202 I C -0.686 175.453 176.117 0.036 0.000 1.009 202 I CA -0.415 60.941 61.300 0.092 0.000 1.111 202 I CB 1.776 39.837 38.000 0.101 0.000 1.262 202 I HN 0.516 nan 8.210 nan 0.000 0.443 203 I N 6.747 127.342 120.570 0.043 0.000 2.416 203 I HA 0.080 4.252 4.170 0.002 0.000 0.288 203 I C 1.173 177.340 176.117 0.083 0.000 1.051 203 I CA -0.105 61.190 61.300 -0.008 0.000 1.375 203 I CB 1.405 39.376 38.000 -0.047 0.000 1.407 203 I HN 0.496 nan 8.210 nan 0.000 0.516 204 V N 2.754 122.687 119.914 0.032 0.000 3.645 204 V HA 0.409 4.531 4.120 0.002 0.000 0.275 204 V C 0.462 176.603 176.094 0.079 0.000 1.356 204 V CA -0.035 62.312 62.300 0.078 0.000 1.051 204 V CB -0.090 31.746 31.823 0.022 0.000 0.828 204 V HN 0.864 nan 8.190 nan 0.000 0.441 205 R N -0.349 120.138 120.500 -0.022 0.000 2.634 205 R HA 0.689 5.031 4.340 0.002 0.000 0.263 205 R C -2.434 173.721 176.300 -0.242 0.000 1.060 205 R CA -0.345 55.683 56.100 -0.120 0.000 0.898 205 R CB 2.582 32.611 30.300 -0.452 0.000 1.253 205 R HN 0.035 nan 8.270 nan 0.000 0.461 206 V N 2.504 122.226 119.914 -0.319 0.000 2.709 206 V HA 0.525 4.646 4.120 0.002 0.000 0.308 206 V C -0.820 175.200 176.094 -0.122 0.000 1.062 206 V CA -0.720 61.392 62.300 -0.314 0.000 0.901 206 V CB 2.050 33.490 31.823 -0.638 0.000 1.003 206 V HN 0.792 nan 8.190 nan 0.000 0.425 207 E N 3.056 123.223 120.200 -0.055 0.000 2.275 207 E HA 0.595 4.947 4.350 0.002 0.000 0.270 207 E C -1.613 174.979 176.600 -0.015 0.000 0.882 207 E CA -0.691 55.700 56.400 -0.015 0.000 0.758 207 E CB 2.905 32.634 29.700 0.048 0.000 1.195 207 E HN 0.522 nan 8.360 nan 0.000 0.419 208 I N 3.401 123.969 120.570 -0.005 0.000 2.355 208 I HA 0.188 4.360 4.170 0.002 0.000 0.288 208 I C -0.299 175.841 176.117 0.038 0.000 0.999 208 I CA -0.169 61.144 61.300 0.021 0.000 1.163 208 I CB 0.964 38.972 38.000 0.013 0.000 1.316 208 I HN 0.499 nan 8.210 nan 0.000 0.454 209 N N 5.490 124.227 118.700 0.062 0.000 2.727 209 N HA -0.197 4.545 4.740 0.002 0.000 0.249 209 N C 0.892 176.425 175.510 0.039 0.000 1.048 209 N CA 1.326 54.413 53.050 0.060 0.000 0.714 209 N CB -0.957 37.567 38.487 0.063 0.000 0.959 209 N HN 1.106 nan 8.380 nan 0.000 0.544 210 G N -1.332 107.486 108.800 0.031 0.000 2.162 210 G HA2 -0.333 3.628 3.960 0.002 0.000 0.260 210 G HA3 -0.333 3.628 3.960 0.002 0.000 0.260 210 G C -0.195 174.712 174.900 0.011 0.000 0.976 210 G CA 0.591 45.706 45.100 0.025 0.000 0.655 210 G HN 0.555 nan 8.290 nan 0.000 0.533 211 Q N 0.463 120.266 119.800 0.006 0.000 2.333 211 Q HA 0.402 4.744 4.340 0.002 0.000 0.268 211 Q C -0.978 175.012 176.000 -0.018 0.000 1.007 211 Q CA -0.904 54.895 55.803 -0.008 0.000 0.810 211 Q CB 1.799 30.534 28.738 -0.006 0.000 1.264 211 Q HN 0.261 nan 8.270 nan 0.000 0.452 212 D N 2.252 122.633 120.400 -0.031 0.000 2.458 212 D HA -0.029 4.612 4.640 0.002 0.000 0.243 212 D C 0.573 176.868 176.300 -0.009 0.000 1.146 212 D CA -0.016 53.961 54.000 -0.038 0.000 0.877 212 D CB 1.037 41.798 40.800 -0.064 0.000 1.176 212 D HN 0.387 nan 8.370 nan 0.000 0.461 213 L N 3.619 124.852 121.223 0.017 0.000 2.265 213 L HA -0.049 4.293 4.340 0.002 0.000 0.215 213 L C 1.468 178.369 176.870 0.052 0.000 1.117 213 L CA 0.964 55.834 54.840 0.049 0.000 0.782 213 L CB -0.813 41.315 42.059 0.115 0.000 0.914 213 L HN 0.660 nan 8.230 nan 0.000 0.441 214 K N -0.160 120.270 120.400 0.050 0.000 3.148 214 K HA -0.217 4.104 4.320 0.002 0.000 0.267 214 K C -0.165 176.427 176.600 -0.013 0.000 0.996 214 K CA 0.516 56.808 56.287 0.007 0.000 0.737 214 K CB -1.195 31.296 32.500 -0.015 0.000 1.308 214 K HN 0.309 nan 8.250 nan 0.000 0.470 215 M N 0.322 119.915 119.600 -0.013 0.000 2.537 215 M HA 0.148 4.630 4.480 0.002 0.000 0.324 215 M C 0.361 176.511 176.300 -0.250 0.000 1.187 215 M CA -0.823 54.393 55.300 -0.139 0.000 0.993 215 M CB 1.070 33.548 32.600 -0.204 0.000 1.666 215 M HN 0.021 nan 8.290 nan 0.000 0.461 216 D N 1.577 121.835 120.400 -0.237 0.000 2.581 216 D HA -0.056 4.585 4.640 0.002 0.000 0.238 216 D C 1.182 177.217 176.300 -0.441 0.000 1.145 216 D CA -0.026 53.827 54.000 -0.245 0.000 0.866 216 D CB 0.845 41.532 40.800 -0.188 0.000 1.151 216 D HN 0.831 nan 8.370 nan 0.000 0.500 217 c N 3.727 122.115 118.600 -0.354 0.000 2.410 217 c HA -0.070 4.502 4.570 0.002 0.000 0.281 217 c C 2.320 176.240 174.090 -0.284 0.000 1.318 217 c CA 0.181 56.267 56.329 -0.405 0.000 1.776 217 c CB -0.735 41.779 42.510 0.007 0.000 1.942 217 c HN 0.683 nan 8.230 nan 0.000 0.508 218 K N 0.834 121.131 120.400 -0.172 0.000 2.160 218 K HA -0.147 4.175 4.320 0.002 0.000 0.206 218 K C 2.259 178.815 176.600 -0.073 0.000 1.047 218 K CA 1.737 57.989 56.287 -0.059 0.000 0.930 218 K CB -0.106 32.364 32.500 -0.049 0.000 0.720 218 K HN 0.534 nan 8.250 nan 0.000 0.450 219 E N -0.191 119.877 120.200 -0.219 0.000 2.077 219 E HA -0.208 4.143 4.350 0.002 0.000 0.193 219 E C 1.916 178.518 176.600 0.003 0.000 0.989 219 E CA 1.444 57.749 56.400 -0.159 0.000 0.800 219 E CB -0.392 29.146 29.700 -0.269 0.000 0.746 219 E HN 0.557 nan 8.360 nan 0.000 0.452 220 Y N 1.025 121.353 120.300 0.047 0.000 2.256 220 Y HA -0.122 4.429 4.550 0.002 0.000 0.288 220 Y C 1.362 177.298 175.900 0.060 0.000 1.155 220 Y CA 0.617 58.741 58.100 0.041 0.000 1.203 220 Y CB 0.032 38.500 38.460 0.014 0.000 0.980 220 Y HN 0.042 nan 8.280 nan 0.000 0.530 221 N N -0.982 117.849 118.700 0.218 0.000 2.467 221 N HA 0.004 4.746 4.740 0.002 0.000 0.278 221 N C -1.287 174.347 175.510 0.206 0.000 1.306 221 N CA -0.071 53.094 53.050 0.193 0.000 0.905 221 N CB 0.291 38.896 38.487 0.196 0.000 1.236 221 N HN 0.185 nan 8.380 nan 0.000 0.509 222 Y N 2.840 123.140 120.300 0.000 0.000 2.434 222 Y HA 0.177 4.728 4.550 0.002 0.000 0.341 222 Y C 0.405 176.261 175.900 -0.074 0.000 0.965 222 Y CA -1.367 56.655 58.100 -0.130 0.000 1.205 222 Y CB 0.478 38.814 38.460 -0.207 0.000 1.121 222 Y HN 0.031 nan 8.280 nan 0.000 0.507 223 D N 3.157 123.316 120.400 -0.400 0.000 2.395 223 D HA 0.162 4.804 4.640 0.002 0.000 0.213 223 D C -0.299 176.116 176.300 0.193 0.000 1.110 223 D CA 0.078 54.016 54.000 -0.103 0.000 0.835 223 D CB 0.308 41.018 40.800 -0.149 0.000 0.965 223 D HN 0.372 nan 8.370 nan 0.000 0.505 224 K N -0.621 119.840 120.400 0.102 0.000 2.536 224 K HA 0.553 4.874 4.320 0.002 0.000 0.269 224 K C -1.392 175.253 176.600 0.075 0.000 0.965 224 K CA -0.722 55.646 56.287 0.135 0.000 0.860 224 K CB 2.451 34.944 32.500 -0.012 0.000 1.423 224 K HN -0.190 nan 8.250 nan 0.000 0.438 225 S N 1.867 117.627 115.700 0.100 0.000 2.521 225 S HA 0.656 5.128 4.470 0.002 0.000 0.295 225 S C -0.816 173.824 174.600 0.066 0.000 1.098 225 S CA -0.837 57.401 58.200 0.064 0.000 0.999 225 S CB 0.935 64.184 63.200 0.082 0.000 1.034 225 S HN 0.563 nan 8.310 nan 0.000 0.483 226 I N -1.121 119.470 120.570 0.036 0.000 2.969 226 I HA 0.775 4.946 4.170 0.002 0.000 0.307 226 I C -1.386 174.814 176.117 0.138 0.000 1.149 226 I CA -1.313 60.035 61.300 0.080 0.000 1.008 226 I CB 1.863 39.834 38.000 -0.047 0.000 1.232 226 I HN 0.279 nan 8.210 nan 0.000 0.435 227 V N 2.571 122.633 119.914 0.246 0.000 2.370 227 V HA 0.428 4.549 4.120 0.002 0.000 0.279 227 V C -0.923 175.347 176.094 0.293 0.000 1.029 227 V CA 0.103 62.563 62.300 0.267 0.000 0.870 227 V CB 0.929 32.909 31.823 0.262 0.000 0.984 227 V HN 0.766 nan 8.190 nan 0.000 0.451 228 D N 2.807 123.327 120.400 0.201 0.000 2.402 228 D HA 0.225 4.867 4.640 0.002 0.000 0.252 228 D C 1.041 177.403 176.300 0.103 0.000 1.294 228 D CA -0.077 54.013 54.000 0.150 0.000 0.948 228 D CB 1.818 42.678 40.800 0.099 0.000 1.202 228 D HN 0.470 nan 8.370 nan 0.000 0.561 229 S N 1.304 117.048 115.700 0.072 0.000 2.507 229 S HA -0.011 4.460 4.470 0.002 0.000 0.235 229 S C 1.848 176.468 174.600 0.033 0.000 0.988 229 S CA 0.648 58.870 58.200 0.037 0.000 0.944 229 S CB 0.028 63.207 63.200 -0.036 0.000 0.762 229 S HN 0.416 nan 8.310 nan 0.000 0.526 230 G N 0.394 109.199 108.800 0.007 0.000 2.813 230 G HA2 0.229 4.190 3.960 0.002 0.000 0.209 230 G HA3 0.229 4.190 3.960 0.002 0.000 0.209 230 G C 0.224 175.118 174.900 -0.011 0.000 1.150 230 G CA 0.159 45.241 45.100 -0.031 0.000 0.785 230 G HN 0.495 nan 8.290 nan 0.000 0.535 231 T N 0.110 114.677 114.554 0.022 0.000 2.797 231 T HA 0.380 4.731 4.350 0.002 0.000 0.279 231 T C 1.252 175.980 174.700 0.046 0.000 0.991 231 T CA -0.373 61.739 62.100 0.021 0.000 0.979 231 T CB 1.955 70.832 68.868 0.014 0.000 0.943 231 T HN -0.053 nan 8.240 nan 0.000 0.444 232 T N 2.910 117.488 114.554 0.040 0.000 2.812 232 T HA -0.003 4.349 4.350 0.002 0.000 0.264 232 T C 1.089 175.819 174.700 0.050 0.000 1.042 232 T CA 0.910 63.044 62.100 0.057 0.000 1.140 232 T CB -0.051 68.845 68.868 0.048 0.000 0.870 232 T HN 0.359 nan 8.240 nan 0.000 0.445 233 N N 0.853 119.566 118.700 0.022 0.000 2.463 233 N HA 0.305 5.047 4.740 0.002 0.000 0.270 233 N C -0.779 174.731 175.510 -0.000 0.000 1.205 233 N CA -0.561 52.488 53.050 -0.002 0.000 0.974 233 N CB 0.438 38.902 38.487 -0.039 0.000 1.197 233 N HN 0.149 nan 8.380 nan 0.000 0.504 234 L N 1.843 123.056 121.223 -0.017 0.000 2.369 234 L HA 0.244 4.585 4.340 0.002 0.000 0.279 234 L C -0.180 176.662 176.870 -0.047 0.000 1.108 234 L CA -0.072 54.757 54.840 -0.018 0.000 0.852 234 L CB 0.012 42.056 42.059 -0.025 0.000 1.169 234 L HN 0.330 nan 8.230 nan 0.000 0.452 235 R N 5.853 126.332 120.500 -0.036 0.000 2.514 235 R HA 0.666 5.008 4.340 0.002 0.000 0.301 235 R C -1.194 175.090 176.300 -0.025 0.000 0.962 235 R CA -0.734 55.331 56.100 -0.058 0.000 0.882 235 R CB 1.958 32.218 30.300 -0.067 0.000 1.143 235 R HN 0.585 nan 8.270 nan 0.000 0.452 236 L N 3.452 124.671 121.223 -0.008 0.000 2.354 236 L HA 0.525 4.866 4.340 0.002 0.000 0.269 236 L C -2.360 174.553 176.870 0.071 0.000 1.005 236 L CA -2.723 52.159 54.840 0.070 0.000 0.819 236 L CB 2.225 44.392 42.059 0.180 0.000 1.311 236 L HN 0.279 nan 8.230 nan 0.000 0.423 237 P HA 0.054 nan 4.420 nan 0.000 0.267 237 P C 0.059 177.440 177.300 0.135 0.000 1.200 237 P CA -0.105 63.042 63.100 0.078 0.000 0.772 237 P CB 0.624 32.396 31.700 0.119 0.000 0.855 238 K N 2.054 122.520 120.400 0.110 0.000 2.032 238 K HA -0.282 4.039 4.320 0.002 0.000 0.218 238 K C 1.796 178.509 176.600 0.188 0.000 1.054 238 K CA 2.085 58.465 56.287 0.155 0.000 0.941 238 K CB -0.296 32.272 32.500 0.114 0.000 0.720 238 K HN 0.305 nan 8.250 nan 0.000 0.449 239 K N 0.767 121.252 120.400 0.142 0.000 2.147 239 K HA -0.093 4.229 4.320 0.002 0.000 0.205 239 K C 1.760 178.420 176.600 0.099 0.000 1.049 239 K CA 0.836 57.182 56.287 0.098 0.000 0.936 239 K CB 0.172 32.705 32.500 0.055 0.000 0.722 239 K HN -0.034 nan 8.250 nan 0.000 0.446 240 V N 0.307 120.310 119.914 0.148 0.000 2.535 240 V HA -0.110 4.011 4.120 0.002 0.000 0.246 240 V C 1.813 178.008 176.094 0.169 0.000 1.045 240 V CA 1.320 63.728 62.300 0.179 0.000 1.058 240 V CB -0.531 31.451 31.823 0.266 0.000 0.689 240 V HN 0.288 nan 8.190 nan 0.000 0.461 241 F N 1.584 121.570 119.950 0.060 0.000 2.113 241 F HA -0.137 4.391 4.527 0.003 0.000 0.297 241 F C 2.313 178.133 175.800 0.034 0.000 1.103 241 F CA 1.943 59.974 58.000 0.051 0.000 1.248 241 F CB -0.245 38.790 39.000 0.058 0.000 0.999 241 F HN 0.178 nan 8.300 nan 0.000 0.475 242 E N 0.448 120.639 120.200 -0.016 0.000 2.065 242 E HA -0.313 4.038 4.350 0.002 0.000 0.201 242 E C 2.355 178.832 176.600 -0.204 0.000 1.016 242 E CA 1.511 57.825 56.400 -0.143 0.000 0.818 242 E CB -0.573 29.121 29.700 -0.011 0.000 0.749 242 E HN 0.533 nan 8.360 nan 0.000 0.453 243 A N 1.217 123.977 122.820 -0.099 0.000 1.898 243 A HA -0.058 4.263 4.320 0.002 0.000 0.216 243 A C 2.366 179.876 177.584 -0.122 0.000 1.181 243 A CA 1.587 53.574 52.037 -0.083 0.000 0.620 243 A CB -0.641 18.354 19.000 -0.009 0.000 0.819 243 A HN 0.304 nan 8.150 nan 0.000 0.442 244 A N -0.245 122.500 122.820 -0.125 0.000 1.859 244 A HA -0.103 4.219 4.320 0.002 0.000 0.217 244 A C 2.221 179.665 177.584 -0.233 0.000 1.198 244 A CA 2.237 54.192 52.037 -0.137 0.000 0.629 244 A CB -1.208 17.746 19.000 -0.078 0.000 0.830 244 A HN 0.530 nan 8.150 nan 0.000 0.446 245 V N 0.651 120.308 119.914 -0.429 0.000 2.427 245 V HA -0.275 3.847 4.120 0.002 0.000 0.248 245 V C 2.490 178.260 176.094 -0.539 0.000 1.051 245 V CA 2.345 64.295 62.300 -0.584 0.000 1.048 245 V CB -0.913 30.384 31.823 -0.876 0.000 0.666 245 V HN 0.738 nan 8.190 nan 0.000 0.456 246 K N 0.767 120.925 120.400 -0.403 0.000 2.034 246 K HA -0.309 4.013 4.320 0.002 0.000 0.214 246 K C 2.451 178.907 176.600 -0.239 0.000 1.051 246 K CA 2.347 58.458 56.287 -0.293 0.000 0.931 246 K CB -0.462 31.922 32.500 -0.193 0.000 0.715 246 K HN 0.440 nan 8.250 nan 0.000 0.446 247 S N 0.040 115.630 115.700 -0.183 0.000 2.406 247 S HA -0.044 4.428 4.470 0.002 0.000 0.228 247 S C 1.955 176.492 174.600 -0.105 0.000 1.020 247 S CA 0.847 58.976 58.200 -0.118 0.000 0.965 247 S CB -0.280 62.875 63.200 -0.076 0.000 0.798 247 S HN 0.388 nan 8.310 nan 0.000 0.488 248 I N 1.185 121.666 120.570 -0.149 0.000 2.163 248 I HA -0.131 4.041 4.170 0.002 0.000 0.240 248 I C 2.680 178.704 176.117 -0.155 0.000 1.081 248 I CA 1.330 62.583 61.300 -0.079 0.000 1.353 248 I CB -0.566 37.400 38.000 -0.056 0.000 1.054 248 I HN 0.354 nan 8.210 nan 0.000 0.407 249 K N 1.406 121.511 120.400 -0.491 0.000 2.089 249 K HA -0.237 4.084 4.320 0.002 0.000 0.210 249 K C 2.110 178.627 176.600 -0.138 0.000 1.048 249 K CA 1.879 57.911 56.287 -0.426 0.000 0.926 249 K CB -0.085 32.029 32.500 -0.643 0.000 0.714 249 K HN 0.336 nan 8.250 nan 0.000 0.448 250 A N 0.416 123.153 122.820 -0.139 0.000 1.970 250 A HA 0.057 4.379 4.320 0.002 0.000 0.216 250 A C 2.152 179.709 177.584 -0.046 0.000 1.170 250 A CA 1.337 53.325 52.037 -0.083 0.000 0.645 250 A CB -0.405 18.544 19.000 -0.084 0.000 0.816 250 A HN 0.440 nan 8.150 nan 0.000 0.447 251 A N 0.170 122.977 122.820 -0.023 0.000 2.119 251 A HA 0.129 4.451 4.320 0.002 0.000 0.217 251 A C 1.544 179.124 177.584 -0.008 0.000 1.153 251 A CA 1.326 53.367 52.037 0.006 0.000 0.692 251 A CB -0.496 18.536 19.000 0.053 0.000 0.799 251 A HN 0.933 nan 8.150 nan 0.000 0.458 252 S N -1.123 114.565 115.700 -0.020 0.000 2.257 252 S HA 0.428 4.899 4.470 0.002 0.000 0.191 252 S C 0.433 174.971 174.600 -0.104 0.000 1.386 252 S CA 0.048 58.194 58.200 -0.089 0.000 1.233 252 S CB 0.672 63.799 63.200 -0.122 0.000 1.138 252 S HN 0.146 nan 8.310 nan 0.000 0.483 253 S N 1.856 117.500 115.700 -0.093 0.000 2.439 253 S HA -0.052 4.419 4.470 0.002 0.000 0.224 253 S C 1.997 176.529 174.600 -0.112 0.000 1.029 253 S CA 1.179 59.320 58.200 -0.098 0.000 0.946 253 S CB -0.414 62.745 63.200 -0.069 0.000 0.797 253 S HN 0.866 nan 8.310 nan 0.000 0.504 254 T N 1.312 115.807 114.554 -0.098 0.000 2.760 254 T HA -0.100 4.251 4.350 0.002 0.000 0.269 254 T C 0.531 175.176 174.700 -0.091 0.000 1.047 254 T CA 1.225 63.278 62.100 -0.079 0.000 1.139 254 T CB -0.172 68.660 68.868 -0.060 0.000 0.855 254 T HN 0.399 nan 8.240 nan 0.000 0.471 255 E N -0.501 119.609 120.200 -0.150 0.000 2.317 255 E HA 0.573 4.924 4.350 0.002 0.000 0.270 255 E C -0.696 175.540 176.600 -0.606 0.000 0.885 255 E CA -0.789 55.476 56.400 -0.225 0.000 0.760 255 E CB 2.077 31.776 29.700 -0.002 0.000 1.227 255 E HN 0.030 nan 8.360 nan 0.000 0.434 256 K N 1.536 121.570 120.400 -0.609 0.000 2.238 256 K HA 0.649 4.970 4.320 0.002 0.000 0.239 256 K C -1.153 174.933 176.600 -0.857 0.000 0.987 256 K CA -0.667 55.200 56.287 -0.700 0.000 0.857 256 K CB 1.050 33.399 32.500 -0.252 0.000 1.154 256 K HN 0.360 nan 8.250 nan 0.000 0.439 257 F N 0.355 120.351 119.950 0.077 0.000 2.631 257 F HA 0.310 4.839 4.527 0.003 0.000 0.308 257 F C -2.028 173.778 175.800 0.010 0.000 1.097 257 F CA -2.265 55.684 58.000 -0.086 0.000 0.952 257 F CB 0.824 39.579 39.000 -0.407 0.000 1.307 257 F HN 0.370 nan 8.300 nan 0.000 0.450 258 P HA -0.087 nan 4.420 nan 0.000 0.265 258 P C 0.167 177.612 177.300 0.241 0.000 1.167 258 P CA 0.449 63.638 63.100 0.149 0.000 0.760 258 P CB 0.894 32.648 31.700 0.090 0.000 0.783 259 D N 2.525 123.088 120.400 0.271 0.000 2.149 259 D HA -0.120 4.521 4.640 0.002 0.000 0.198 259 D C 2.101 178.589 176.300 0.314 0.000 0.990 259 D CA 1.911 56.133 54.000 0.370 0.000 0.839 259 D CB -0.432 40.520 40.800 0.254 0.000 0.948 259 D HN 0.607 nan 8.370 nan 0.000 0.460 260 G N 0.779 109.704 108.800 0.209 0.000 2.432 260 G HA2 -0.285 3.676 3.960 0.002 0.000 0.219 260 G HA3 -0.285 3.676 3.960 0.002 0.000 0.219 260 G C 1.414 176.412 174.900 0.163 0.000 1.135 260 G CA 0.418 45.620 45.100 0.171 0.000 0.767 260 G HN 0.238 nan 8.290 nan 0.000 0.550 261 F N 0.965 120.896 119.950 -0.031 0.000 2.063 261 F HA -0.195 4.334 4.527 0.003 0.000 0.298 261 F C 2.276 178.058 175.800 -0.030 0.000 1.109 261 F CA 1.625 59.529 58.000 -0.161 0.000 1.212 261 F CB -0.719 38.012 39.000 -0.449 0.000 0.973 261 F HN 0.280 nan 8.300 nan 0.000 0.480 262 W N -0.062 121.031 121.300 -0.346 0.000 2.402 262 W HA -0.107 4.554 4.660 0.002 0.000 0.286 262 W C 1.704 178.330 176.519 0.179 0.000 1.221 262 W CA -0.104 57.034 57.345 -0.344 0.000 1.257 262 W CB -0.484 28.857 29.460 -0.199 0.000 1.120 262 W HN -0.021 nan 8.180 nan 0.000 0.551 263 L N 0.576 122.004 121.223 0.341 0.000 2.627 263 L HA 0.255 4.596 4.340 0.002 0.000 0.233 263 L C 1.736 178.697 176.870 0.151 0.000 1.144 263 L CA 1.012 56.009 54.840 0.260 0.000 0.892 263 L CB -1.844 40.339 42.059 0.206 0.000 1.039 263 L HN 0.288 nan 8.230 nan 0.000 0.442 264 G N 0.388 109.279 108.800 0.151 0.000 2.283 264 G HA2 -0.324 3.638 3.960 0.002 0.000 0.280 264 G HA3 -0.324 3.638 3.960 0.002 0.000 0.280 264 G C 0.964 175.920 174.900 0.095 0.000 1.029 264 G CA 0.773 45.942 45.100 0.116 0.000 0.840 264 G HN 0.504 nan 8.290 nan 0.000 0.505 265 E N -1.526 118.735 120.200 0.103 0.000 2.372 265 E HA 0.162 4.514 4.350 0.002 0.000 0.201 265 E C 1.024 177.674 176.600 0.082 0.000 0.938 265 E CA 0.354 56.806 56.400 0.087 0.000 0.944 265 E CB 0.398 30.153 29.700 0.091 0.000 0.937 265 E HN 0.461 nan 8.360 nan 0.000 0.495 266 Q N 0.350 120.211 119.800 0.101 0.000 2.423 266 Q HA 0.416 4.757 4.340 0.002 0.000 0.278 266 Q C -1.395 174.670 176.000 0.109 0.000 1.097 266 Q CA -0.474 55.378 55.803 0.081 0.000 0.809 266 Q CB 1.866 30.643 28.738 0.065 0.000 1.391 266 Q HN -0.015 nan 8.270 nan 0.000 0.428 267 L N 1.112 122.364 121.223 0.047 0.000 2.421 267 L HA 0.632 4.974 4.340 0.002 0.000 0.263 267 L C -0.377 176.426 176.870 -0.111 0.000 1.122 267 L CA -1.030 53.825 54.840 0.025 0.000 0.804 267 L CB 1.449 43.501 42.059 -0.012 0.000 1.150 267 L HN 0.374 nan 8.230 nan 0.000 0.457 268 V N 1.256 121.026 119.914 -0.241 0.000 2.555 268 V HA 0.481 4.602 4.120 0.002 0.000 0.302 268 V C -0.703 174.936 176.094 -0.759 0.000 1.038 268 V CA -0.309 61.586 62.300 -0.675 0.000 0.887 268 V CB 1.619 32.639 31.823 -1.339 0.000 0.991 268 V HN 0.900 nan 8.190 nan 0.000 0.434 269 c N 5.872 123.943 118.600 -0.882 0.000 2.626 269 c HA 0.730 5.302 4.570 0.002 0.000 0.310 269 c C -0.739 172.903 174.090 -0.746 0.000 1.191 269 c CA -1.212 54.740 56.329 -0.628 0.000 1.517 269 c CB 1.220 43.556 42.510 -0.291 0.000 2.102 269 c HN 0.902 nan 8.230 nan 0.000 0.479 270 W N 0.212 121.492 121.300 -0.033 0.000 2.975 270 W HA 0.408 5.070 4.660 0.002 0.000 0.342 270 W C -0.796 175.707 176.519 -0.027 0.000 1.168 270 W CA -0.615 56.715 57.345 -0.025 0.000 1.141 270 W CB 1.031 30.474 29.460 -0.027 0.000 1.445 270 W HN 0.576 nan 8.180 nan 0.000 0.560 271 Q N 0.969 120.897 119.800 0.214 0.000 2.369 271 Q HA 0.272 4.614 4.340 0.002 0.000 0.295 271 Q C 0.336 176.402 176.000 0.110 0.000 1.075 271 Q CA 0.117 55.988 55.803 0.112 0.000 0.941 271 Q CB -0.111 28.677 28.738 0.083 0.000 1.260 271 Q HN 0.365 nan 8.270 nan 0.000 0.417 272 A N 1.591 124.449 122.820 0.064 0.000 2.567 272 A HA 0.388 4.709 4.320 0.002 0.000 0.240 272 A C 1.537 179.149 177.584 0.047 0.000 1.053 272 A CA 0.602 52.669 52.037 0.050 0.000 0.755 272 A CB -0.871 18.144 19.000 0.025 0.000 0.978 272 A HN 1.188 nan 8.150 nan 0.000 0.507 273 G N 1.930 110.760 108.800 0.049 0.000 2.562 273 G HA2 -0.360 3.601 3.960 0.002 0.000 0.241 273 G HA3 -0.360 3.601 3.960 0.002 0.000 0.241 273 G C 0.983 175.867 174.900 -0.027 0.000 1.120 273 G CA 1.185 46.303 45.100 0.030 0.000 0.673 273 G HN 1.598 nan 8.290 nan 0.000 0.519 274 T N 2.304 116.850 114.554 -0.013 0.000 3.440 274 T HA 0.270 4.621 4.350 0.002 0.000 0.260 274 T C 0.980 175.540 174.700 -0.232 0.000 1.188 274 T CA 1.170 63.236 62.100 -0.057 0.000 1.020 274 T CB -0.495 68.386 68.868 0.023 0.000 0.963 274 T HN 0.671 nan 8.240 nan 0.000 0.556 275 T N 4.801 119.103 114.554 -0.420 0.000 2.799 275 T HA 0.229 4.581 4.350 0.002 0.000 0.296 275 T C -2.090 172.081 174.700 -0.881 0.000 0.947 275 T CA -1.162 60.363 62.100 -0.958 0.000 1.141 275 T CB 0.741 68.848 68.868 -1.269 0.000 0.891 275 T HN 0.123 nan 8.240 nan 0.000 0.533 276 P HA 0.159 nan 4.420 nan 0.000 0.232 276 P C 0.249 177.489 177.300 -0.101 0.000 1.814 276 P CA -0.559 62.354 63.100 -0.312 0.000 1.085 276 P CB -0.136 31.452 31.700 -0.186 0.000 1.901 277 W N 1.638 122.923 121.300 -0.025 0.000 2.290 277 W HA -0.228 4.434 4.660 0.003 0.000 0.311 277 W C 2.052 178.686 176.519 0.191 0.000 1.238 277 W CA 0.685 58.057 57.345 0.046 0.000 1.255 277 W CB -0.994 28.457 29.460 -0.015 0.000 1.145 277 W HN 0.297 nan 8.180 nan 0.000 0.506 278 N N -0.002 118.906 118.700 0.347 0.000 2.396 278 N HA -0.107 4.635 4.740 0.002 0.000 0.180 278 N C 1.335 176.924 175.510 0.132 0.000 1.028 278 N CA 1.036 54.218 53.050 0.220 0.000 0.893 278 N CB -0.111 38.453 38.487 0.129 0.000 0.967 278 N HN 0.114 nan 8.380 nan 0.000 0.440 279 I N 0.208 120.817 120.570 0.065 0.000 3.111 279 I HA 0.011 4.183 4.170 0.002 0.000 0.272 279 I C 0.291 176.302 176.117 -0.176 0.000 1.268 279 I CA 0.425 61.666 61.300 -0.098 0.000 1.467 279 I CB -1.239 36.645 38.000 -0.192 0.000 1.087 279 I HN -0.146 nan 8.210 nan 0.000 0.467 280 F N 3.790 123.867 119.950 0.212 0.000 2.394 280 F HA 0.424 4.952 4.527 0.003 0.000 0.340 280 F C -1.932 174.035 175.800 0.279 0.000 1.105 280 F CA -2.399 55.784 58.000 0.305 0.000 1.124 280 F CB 0.464 39.654 39.000 0.317 0.000 1.145 280 F HN -0.150 nan 8.300 nan 0.000 0.505 281 P HA 0.265 nan 4.420 nan 0.000 0.282 281 P C -0.864 176.666 177.300 0.383 0.000 1.259 281 P CA -0.507 62.794 63.100 0.336 0.000 0.826 281 P CB 1.619 33.470 31.700 0.251 0.000 1.064 282 V N 0.354 120.416 119.914 0.248 0.000 2.775 282 V HA 0.441 4.563 4.120 0.002 0.000 0.299 282 V C 0.282 176.488 176.094 0.187 0.000 1.062 282 V CA -0.532 61.898 62.300 0.217 0.000 1.063 282 V CB 0.265 32.163 31.823 0.125 0.000 0.994 282 V HN 0.537 nan 8.190 nan 0.000 0.483 283 I N 2.535 123.212 120.570 0.178 0.000 2.433 283 I HA 0.778 4.949 4.170 0.002 0.000 0.292 283 I C -0.148 175.975 176.117 0.009 0.000 1.001 283 I CA 0.123 61.468 61.300 0.074 0.000 1.119 283 I CB 2.046 40.062 38.000 0.027 0.000 1.289 283 I HN 0.640 nan 8.210 nan 0.000 0.438 284 S N 7.350 123.020 115.700 -0.051 0.000 2.519 284 S HA 0.649 5.121 4.470 0.002 0.000 0.309 284 S C -0.634 173.858 174.600 -0.179 0.000 1.100 284 S CA -0.627 57.486 58.200 -0.146 0.000 1.059 284 S CB 1.185 64.278 63.200 -0.180 0.000 1.008 284 S HN 0.553 nan 8.310 nan 0.000 0.478 285 L N 3.964 125.022 121.223 -0.275 0.000 2.298 285 L HA 0.492 4.834 4.340 0.002 0.000 0.284 285 L C -1.258 175.370 176.870 -0.405 0.000 1.013 285 L CA -0.767 53.898 54.840 -0.292 0.000 0.824 285 L CB 0.646 42.519 42.059 -0.311 0.000 1.221 285 L HN 0.598 nan 8.230 nan 0.000 0.418 286 Y N 3.897 123.950 120.300 -0.412 0.000 2.327 286 Y HA 0.438 4.990 4.550 0.002 0.000 0.336 286 Y C 0.220 175.835 175.900 -0.475 0.000 1.035 286 Y CA -0.247 57.581 58.100 -0.454 0.000 1.165 286 Y CB 1.010 39.253 38.460 -0.362 0.000 1.181 286 Y HN 0.375 nan 8.280 nan 0.000 0.494 287 L N 4.122 124.978 121.223 -0.612 0.000 2.334 287 L HA 0.444 4.786 4.340 0.002 0.000 0.275 287 L C 0.271 176.945 176.870 -0.328 0.000 1.036 287 L CA -1.075 53.433 54.840 -0.553 0.000 0.807 287 L CB 1.294 42.833 42.059 -0.867 0.000 1.231 287 L HN 0.613 nan 8.230 nan 0.000 0.438 288 M N 1.593 121.134 119.600 -0.097 0.000 2.255 288 M HA 0.063 4.544 4.480 0.002 0.000 0.356 288 M C 0.530 176.938 176.300 0.180 0.000 1.338 288 M CA 0.499 55.829 55.300 0.050 0.000 0.962 288 M CB 0.392 33.040 32.600 0.080 0.000 1.877 288 M HN 0.762 nan 8.290 nan 0.000 0.463 289 G N 3.598 112.556 108.800 0.265 0.000 2.531 289 G HA2 0.231 4.192 3.960 0.002 0.000 0.281 289 G HA3 0.231 4.192 3.960 0.002 0.000 0.281 289 G C -0.004 175.079 174.900 0.304 0.000 1.382 289 G CA -0.418 44.941 45.100 0.433 0.000 1.045 289 G HN 0.875 nan 8.290 nan 0.000 0.533 290 E N -1.684 118.683 120.200 0.278 0.000 2.435 290 E HA 0.097 4.448 4.350 0.002 0.000 0.195 290 E C 0.139 176.816 176.600 0.129 0.000 1.029 290 E CA 0.147 56.651 56.400 0.173 0.000 0.865 290 E CB 0.488 30.264 29.700 0.127 0.000 0.833 290 E HN 0.045 nan 8.360 nan 0.000 0.510 291 V N 1.135 121.137 119.914 0.148 0.000 2.769 291 V HA 0.126 4.247 4.120 0.002 0.000 0.312 291 V C 0.224 176.384 176.094 0.109 0.000 1.061 291 V CA -0.897 61.470 62.300 0.112 0.000 0.931 291 V CB 2.044 33.933 31.823 0.109 0.000 1.010 291 V HN -0.011 nan 8.190 nan 0.000 0.433 292 T N 4.256 118.859 114.554 0.082 0.000 2.905 292 T HA 0.023 4.374 4.350 0.002 0.000 0.299 292 T C 0.946 175.693 174.700 0.078 0.000 1.024 292 T CA 0.755 62.898 62.100 0.071 0.000 1.151 292 T CB -0.300 68.600 68.868 0.053 0.000 0.987 292 T HN 0.851 nan 8.240 nan 0.000 0.535 293 N N 0.548 119.294 118.700 0.076 0.000 2.815 293 N HA -0.155 4.587 4.740 0.002 0.000 0.247 293 N C -0.047 175.527 175.510 0.106 0.000 1.030 293 N CA 1.068 54.164 53.050 0.077 0.000 0.881 293 N CB -0.526 37.997 38.487 0.060 0.000 1.134 293 N HN 0.760 nan 8.380 nan 0.000 0.582 294 Q N 0.960 120.842 119.800 0.136 0.000 2.312 294 Q HA 0.561 4.902 4.340 0.002 0.000 0.263 294 Q C -0.342 175.799 176.000 0.235 0.000 0.995 294 Q CA -0.190 55.727 55.803 0.189 0.000 0.853 294 Q CB 1.649 30.513 28.738 0.210 0.000 1.300 294 Q HN 0.315 nan 8.270 nan 0.000 0.448 295 S N 2.755 118.622 115.700 0.278 0.000 2.740 295 S HA 0.882 5.353 4.470 0.002 0.000 0.300 295 S C -0.673 174.170 174.600 0.406 0.000 1.147 295 S CA -0.637 57.736 58.200 0.288 0.000 0.871 295 S CB 1.288 64.601 63.200 0.189 0.000 1.173 295 S HN 0.575 nan 8.310 nan 0.000 0.510 296 F N -1.429 118.584 119.950 0.105 0.000 2.692 296 F HA 0.869 5.397 4.527 0.002 0.000 0.320 296 F C -0.774 174.863 175.800 -0.271 0.000 1.123 296 F CA -1.283 56.657 58.000 -0.101 0.000 0.961 296 F CB 1.257 40.008 39.000 -0.414 0.000 1.383 296 F HN 0.963 nan 8.300 nan 0.000 0.483 297 R N 1.906 122.205 120.500 -0.336 0.000 2.686 297 R HA 0.830 5.171 4.340 0.002 0.000 0.286 297 R C -1.560 174.456 176.300 -0.473 0.000 0.969 297 R CA -0.897 54.740 56.100 -0.772 0.000 0.898 297 R CB 2.405 31.807 30.300 -1.496 0.000 1.183 297 R HN 0.983 nan 8.270 nan 0.000 0.456 298 I N -0.492 119.750 120.570 -0.546 0.000 2.441 298 I HA 0.526 4.698 4.170 0.002 0.000 0.295 298 I C -0.966 175.020 176.117 -0.219 0.000 0.994 298 I CA -0.763 60.272 61.300 -0.441 0.000 1.144 298 I CB 2.435 39.910 38.000 -0.875 0.000 1.314 298 I HN 0.510 nan 8.210 nan 0.000 0.445 299 T N 7.284 121.853 114.554 0.025 0.000 2.792 299 T HA 0.639 4.991 4.350 0.002 0.000 0.280 299 T C -0.139 174.657 174.700 0.160 0.000 0.990 299 T CA -0.429 61.701 62.100 0.050 0.000 0.960 299 T CB 1.384 70.251 68.868 -0.001 0.000 0.939 299 T HN 0.643 nan 8.240 nan 0.000 0.439 300 I N 0.739 121.384 120.570 0.125 0.000 2.797 300 I HA 0.728 4.900 4.170 0.002 0.000 0.307 300 I C -0.863 175.313 176.117 0.098 0.000 1.033 300 I CA -1.419 59.934 61.300 0.089 0.000 1.071 300 I CB 1.282 39.365 38.000 0.138 0.000 1.255 300 I HN 0.412 nan 8.210 nan 0.000 0.445 301 L N 3.047 124.274 121.223 0.007 0.000 2.387 301 L HA 0.501 4.843 4.340 0.002 0.000 0.266 301 L C -1.734 174.998 176.870 -0.230 0.000 1.059 301 L CA -1.642 53.163 54.840 -0.058 0.000 0.801 301 L CB 0.822 42.797 42.059 -0.140 0.000 1.223 301 L HN 0.360 nan 8.230 nan 0.000 0.456 302 P HA -0.193 nan 4.420 nan 0.000 0.216 302 P C 1.078 177.985 177.300 -0.655 0.000 1.150 302 P CA 1.068 63.654 63.100 -0.857 0.000 0.837 302 P CB 0.037 31.597 31.700 -0.233 0.000 0.786 303 Q N -0.667 118.627 119.800 -0.844 0.000 2.522 303 Q HA -0.213 4.128 4.340 0.002 0.000 0.216 303 Q C 1.400 177.165 176.000 -0.391 0.000 0.986 303 Q CA 1.418 56.660 55.803 -0.935 0.000 0.901 303 Q CB -0.747 27.424 28.738 -0.945 0.000 0.954 303 Q HN 0.381 nan 8.270 nan 0.000 0.502 304 Q N -0.407 119.227 119.800 -0.277 0.000 2.442 304 Q HA 0.021 4.363 4.340 0.002 0.000 0.228 304 Q C 1.250 177.256 176.000 0.011 0.000 0.902 304 Q CA 0.844 56.592 55.803 -0.091 0.000 0.933 304 Q CB 0.165 28.881 28.738 -0.036 0.000 1.071 304 Q HN 0.677 nan 8.270 nan 0.000 0.562 305 Y N -2.205 118.101 120.300 0.010 0.000 2.462 305 Y HA 0.420 4.972 4.550 0.002 0.000 0.261 305 Y C -0.173 175.758 175.900 0.052 0.000 1.146 305 Y CA -0.515 57.590 58.100 0.008 0.000 1.283 305 Y CB 0.321 38.776 38.460 -0.009 0.000 1.090 305 Y HN -0.149 nan 8.280 nan 0.000 0.526 306 L N 4.370 125.582 121.223 -0.018 0.000 2.287 306 L HA 0.384 4.725 4.340 0.002 0.000 0.280 306 L C -0.300 176.702 176.870 0.220 0.000 1.055 306 L CA -1.041 53.844 54.840 0.074 0.000 0.863 306 L CB 0.468 42.382 42.059 -0.243 0.000 1.245 306 L HN 0.322 nan 8.230 nan 0.000 0.432 307 R N 3.175 123.863 120.500 0.314 0.000 2.294 307 R HA 0.678 5.019 4.340 0.002 0.000 0.319 307 R C -2.660 173.889 176.300 0.414 0.000 0.984 307 R CA -1.788 54.506 56.100 0.325 0.000 0.861 307 R CB 0.322 30.729 30.300 0.178 0.000 1.104 307 R HN 0.187 nan 8.270 nan 0.000 0.451 308 P HA -0.005 nan 4.420 nan 0.000 0.270 308 P C -0.632 176.626 177.300 -0.070 0.000 1.242 308 P CA -0.356 62.709 63.100 -0.059 0.000 0.768 308 P CB 0.909 32.588 31.700 -0.034 0.000 0.820 309 V N 4.749 124.589 119.914 -0.124 0.000 2.372 309 V HA 0.006 4.128 4.120 0.002 0.000 0.261 309 V C 1.886 177.927 176.094 -0.088 0.000 1.055 309 V CA 0.181 62.444 62.300 -0.061 0.000 0.930 309 V CB 0.262 32.070 31.823 -0.025 0.000 1.031 309 V HN 0.659 nan 8.190 nan 0.000 0.479 310 E N 3.450 123.614 120.200 -0.059 0.000 2.058 310 E HA -0.220 4.131 4.350 0.002 0.000 0.194 310 E C 0.596 177.167 176.600 -0.048 0.000 0.997 310 E CA 1.235 57.603 56.400 -0.053 0.000 0.801 310 E CB 0.177 29.856 29.700 -0.035 0.000 0.746 310 E HN 0.688 nan 8.360 nan 0.000 0.450 311 D N 1.410 121.787 120.400 -0.038 0.000 2.619 311 D HA 0.076 4.718 4.640 0.002 0.000 0.224 311 D C -0.889 175.392 176.300 -0.032 0.000 1.133 311 D CA 0.044 54.025 54.000 -0.032 0.000 1.017 311 D CB 0.847 41.631 40.800 -0.026 0.000 1.077 311 D HN 0.035 nan 8.370 nan 0.000 0.503 312 V N -0.038 119.851 119.914 -0.041 0.000 2.257 312 V HA 0.552 4.673 4.120 0.002 0.000 0.269 312 V C 0.991 177.064 176.094 -0.036 0.000 1.040 312 V CA -1.061 61.216 62.300 -0.039 0.000 0.813 312 V CB 0.926 32.718 31.823 -0.052 0.000 1.065 312 V HN 0.193 nan 8.190 nan 0.000 0.457 313 A N 3.233 126.036 122.820 -0.028 0.000 2.310 313 A HA 0.324 4.646 4.320 0.002 0.000 0.230 313 A C 1.382 178.952 177.584 -0.023 0.000 1.294 313 A CA 0.744 52.766 52.037 -0.025 0.000 0.898 313 A CB -0.527 18.459 19.000 -0.023 0.000 0.917 313 A HN 1.100 nan 8.150 nan 0.000 0.491 314 T N -4.258 110.280 114.554 -0.025 0.000 3.170 314 T HA 0.411 4.762 4.350 0.002 0.000 0.288 314 T C 0.251 174.933 174.700 -0.030 0.000 0.992 314 T CA 0.270 62.356 62.100 -0.024 0.000 0.909 314 T CB 0.044 68.900 68.868 -0.020 0.000 1.133 314 T HN 0.139 nan 8.240 nan 0.000 0.530 315 S N 0.365 116.044 115.700 -0.035 0.000 2.634 315 S HA 0.626 5.098 4.470 0.002 0.000 0.296 315 S C -0.574 174.003 174.600 -0.039 0.000 1.104 315 S CA -0.428 57.747 58.200 -0.042 0.000 0.920 315 S CB 2.137 65.303 63.200 -0.056 0.000 1.111 315 S HN 0.115 nan 8.310 nan 0.000 0.493 316 Q N 1.258 121.036 119.800 -0.037 0.000 2.118 316 Q HA 0.392 4.733 4.340 0.002 0.000 0.219 316 Q C -1.087 174.896 176.000 -0.027 0.000 0.794 316 Q CA 0.197 55.983 55.803 -0.029 0.000 1.035 316 Q CB 0.400 29.126 28.738 -0.021 0.000 1.177 316 Q HN 0.662 nan 8.270 nan 0.000 0.478 317 D N -1.138 119.239 120.400 -0.038 0.000 2.726 317 D HA 0.318 4.960 4.640 0.002 0.000 0.241 317 D C -1.032 175.240 176.300 -0.047 0.000 1.150 317 D CA -0.465 53.519 54.000 -0.026 0.000 1.089 317 D CB 0.654 41.441 40.800 -0.021 0.000 1.260 317 D HN -0.198 nan 8.370 nan 0.000 0.637 318 D N 0.278 120.669 120.400 -0.014 0.000 2.472 318 D HA 0.325 4.966 4.640 0.002 0.000 0.234 318 D C -0.877 175.354 176.300 -0.115 0.000 1.088 318 D CA -0.193 53.757 54.000 -0.084 0.000 0.882 318 D CB 0.261 41.092 40.800 0.053 0.000 1.037 318 D HN 0.187 nan 8.370 nan 0.000 0.520 319 c N 2.908 121.342 118.600 -0.277 0.000 2.341 319 c HA 0.570 5.141 4.570 0.002 0.000 0.338 319 c C -0.348 173.570 174.090 -0.287 0.000 1.257 319 c CA -0.867 55.335 56.329 -0.212 0.000 1.883 319 c CB -0.658 41.757 42.510 -0.158 0.000 2.334 319 c HN 0.442 nan 8.230 nan 0.000 0.524 320 Y N 0.401 120.718 120.300 0.029 0.000 2.462 320 Y HA 0.481 5.033 4.550 0.002 0.000 0.346 320 Y C 0.193 176.180 175.900 0.145 0.000 0.976 320 Y CA -0.884 57.281 58.100 0.108 0.000 1.044 320 Y CB 1.141 39.705 38.460 0.174 0.000 1.230 320 Y HN 0.548 nan 8.280 nan 0.000 0.455 321 K N 2.901 123.487 120.400 0.311 0.000 2.297 321 K HA 0.234 4.555 4.320 0.002 0.000 0.286 321 K C -0.822 175.996 176.600 0.362 0.000 1.053 321 K CA -0.367 56.091 56.287 0.286 0.000 0.940 321 K CB 0.405 33.008 32.500 0.172 0.000 1.019 321 K HN 0.721 nan 8.250 nan 0.000 0.475 322 F N 3.950 124.026 119.950 0.210 0.000 2.538 322 F HA 0.077 4.606 4.527 0.003 0.000 0.382 322 F C 0.687 176.565 175.800 0.131 0.000 1.069 322 F CA -0.177 57.892 58.000 0.115 0.000 1.138 322 F CB 0.553 39.334 39.000 -0.365 0.000 1.068 322 F HN 0.673 nan 8.300 nan 0.000 0.556 323 A N 7.868 130.578 122.820 -0.184 0.000 2.359 323 A HA 0.302 4.624 4.320 0.002 0.000 0.240 323 A C 0.283 177.678 177.584 -0.314 0.000 1.306 323 A CA -0.141 51.804 52.037 -0.152 0.000 0.898 323 A CB -0.903 18.102 19.000 0.008 0.000 0.956 323 A HN 0.668 nan 8.150 nan 0.000 0.497 324 I N 0.247 120.398 120.570 -0.699 0.000 2.603 324 I HA 0.578 4.750 4.170 0.002 0.000 0.300 324 I C 0.185 176.171 176.117 -0.218 0.000 1.017 324 I CA -0.466 60.574 61.300 -0.435 0.000 1.098 324 I CB 2.244 39.947 38.000 -0.496 0.000 1.279 324 I HN 0.273 nan 8.210 nan 0.000 0.437 325 S N 3.319 118.866 115.700 -0.256 0.000 2.656 325 S HA 0.457 4.929 4.470 0.002 0.000 0.265 325 S C -1.401 172.861 174.600 -0.563 0.000 1.132 325 S CA -1.150 56.709 58.200 -0.569 0.000 0.819 325 S CB 1.649 64.680 63.200 -0.282 0.000 1.119 325 S HN 0.624 nan 8.310 nan 0.000 0.476 326 Q N 0.132 119.596 119.800 -0.561 0.000 2.252 326 Q HA 0.918 5.259 4.340 0.002 0.000 0.256 326 Q C -0.893 175.008 176.000 -0.166 0.000 1.020 326 Q CA -1.071 54.523 55.803 -0.350 0.000 0.913 326 Q CB 1.713 30.254 28.738 -0.329 0.000 1.286 326 Q HN 0.768 nan 8.270 nan 0.000 0.480 327 S N -0.574 115.069 115.700 -0.096 0.000 2.588 327 S HA 0.266 4.737 4.470 0.002 0.000 0.269 327 S C -0.292 174.260 174.600 -0.079 0.000 1.157 327 S CA -0.619 57.531 58.200 -0.083 0.000 0.824 327 S CB 1.560 64.707 63.200 -0.088 0.000 1.126 327 S HN 0.698 nan 8.310 nan 0.000 0.464 328 S N -0.626 115.023 115.700 -0.085 0.000 2.512 328 S HA 0.058 4.529 4.470 0.002 0.000 0.216 328 S C 1.193 175.697 174.600 -0.159 0.000 1.006 328 S CA 0.494 58.632 58.200 -0.104 0.000 0.915 328 S CB -0.288 62.879 63.200 -0.056 0.000 0.824 328 S HN 0.880 nan 8.310 nan 0.000 0.497 329 T N -1.350 113.121 114.554 -0.138 0.000 3.092 329 T HA 0.591 4.943 4.350 0.002 0.000 0.258 329 T C 0.955 175.552 174.700 -0.171 0.000 1.031 329 T CA 0.230 62.241 62.100 -0.149 0.000 0.925 329 T CB 0.050 68.841 68.868 -0.129 0.000 1.036 329 T HN 1.088 nan 8.240 nan 0.000 0.544 330 G N 0.966 109.670 108.800 -0.160 0.000 2.566 330 G HA2 -0.002 3.960 3.960 0.002 0.000 0.599 330 G HA3 -0.002 3.960 3.960 0.002 0.000 0.599 330 G C -0.493 174.369 174.900 -0.065 0.000 1.292 330 G CA -0.647 44.388 45.100 -0.108 0.000 0.922 330 G HN 0.419 nan 8.290 nan 0.000 0.514 331 T N -0.030 114.515 114.554 -0.015 0.000 2.919 331 T HA 0.480 4.832 4.350 0.002 0.000 0.302 331 T C 0.309 174.992 174.700 -0.027 0.000 1.031 331 T CA 0.319 62.419 62.100 -0.001 0.000 1.127 331 T CB 1.270 70.157 68.868 0.033 0.000 0.952 331 T HN 1.207 nan 8.240 nan 0.000 0.540 332 V N 4.637 124.537 119.914 -0.023 0.000 2.482 332 V HA 0.301 4.423 4.120 0.002 0.000 0.295 332 V C -0.045 176.059 176.094 0.017 0.000 1.026 332 V CA -0.729 61.562 62.300 -0.015 0.000 0.856 332 V CB 1.545 33.347 31.823 -0.034 0.000 1.001 332 V HN 0.897 nan 8.190 nan 0.000 0.424 333 M N 4.546 124.176 119.600 0.050 0.000 2.974 333 M HA 0.361 4.842 4.480 0.002 0.000 0.301 333 M C 1.015 177.379 176.300 0.108 0.000 1.409 333 M CA 0.128 55.475 55.300 0.080 0.000 1.515 333 M CB 0.303 32.967 32.600 0.107 0.000 1.163 333 M HN 0.802 nan 8.290 nan 0.000 0.520 334 G N 0.787 109.637 108.800 0.083 0.000 2.494 334 G HA2 0.451 4.413 3.960 0.002 0.000 0.270 334 G HA3 0.451 4.413 3.960 0.002 0.000 0.270 334 G C 0.914 175.881 174.900 0.111 0.000 1.423 334 G CA -0.020 45.132 45.100 0.088 0.000 1.055 334 G HN 0.673 nan 8.290 nan 0.000 0.536 335 A N -1.492 121.397 122.820 0.115 0.000 2.024 335 A HA -0.004 4.317 4.320 0.002 0.000 0.220 335 A C 2.495 180.155 177.584 0.128 0.000 1.164 335 A CA 1.834 53.955 52.037 0.141 0.000 0.643 335 A CB -0.595 18.540 19.000 0.225 0.000 0.806 335 A HN 0.452 nan 8.150 nan 0.000 0.451 336 V N 0.398 120.377 119.914 0.109 0.000 2.332 336 V HA -0.269 3.853 4.120 0.002 0.000 0.248 336 V C 2.435 178.599 176.094 0.116 0.000 1.055 336 V CA 1.904 64.265 62.300 0.101 0.000 1.038 336 V CB -0.536 31.342 31.823 0.092 0.000 0.651 336 V HN 0.540 nan 8.190 nan 0.000 0.450 337 I N -0.640 120.020 120.570 0.151 0.000 2.133 337 I HA -0.232 3.940 4.170 0.002 0.000 0.238 337 I C 2.481 178.798 176.117 0.333 0.000 1.074 337 I CA 1.947 63.396 61.300 0.248 0.000 1.342 337 I CB -1.087 37.046 38.000 0.220 0.000 1.053 337 I HN 0.293 nan 8.210 nan 0.000 0.404 338 M N 0.218 119.979 119.600 0.268 0.000 2.149 338 M HA -0.225 4.256 4.480 0.002 0.000 0.261 338 M C 2.019 178.411 176.300 0.154 0.000 1.064 338 M CA 1.704 57.159 55.300 0.258 0.000 1.102 338 M CB -0.624 32.065 32.600 0.148 0.000 1.369 338 M HN 0.248 nan 8.290 nan 0.000 0.408 339 E N 0.108 120.353 120.200 0.076 0.000 2.204 339 E HA -0.123 4.228 4.350 0.002 0.000 0.195 339 E C 1.998 178.546 176.600 -0.087 0.000 0.990 339 E CA 0.959 57.370 56.400 0.019 0.000 0.821 339 E CB -0.337 29.399 29.700 0.060 0.000 0.750 339 E HN 0.644 nan 8.360 nan 0.000 0.477 340 G N 0.034 108.641 108.800 -0.322 0.000 2.776 340 G HA2 -0.006 3.956 3.960 0.002 0.000 0.209 340 G HA3 -0.006 3.956 3.960 0.002 0.000 0.209 340 G C 0.031 174.330 174.900 -1.003 0.000 1.145 340 G CA 0.216 44.822 45.100 -0.823 0.000 0.791 340 G HN -0.004 nan 8.290 nan 0.000 0.530 341 F N -2.733 117.269 119.950 0.087 0.000 2.629 341 F HA 0.468 4.996 4.527 0.002 0.000 0.316 341 F C -0.952 174.940 175.800 0.154 0.000 1.081 341 F CA -2.139 55.937 58.000 0.126 0.000 0.954 341 F CB 1.195 40.316 39.000 0.201 0.000 1.337 341 F HN -0.122 nan 8.300 nan 0.000 0.474 342 Y N 2.174 122.580 120.300 0.177 0.000 2.350 342 Y HA 0.635 5.186 4.550 0.002 0.000 0.340 342 Y C -0.821 174.974 175.900 -0.175 0.000 1.006 342 Y CA -1.394 56.703 58.100 -0.004 0.000 1.166 342 Y CB 0.702 39.145 38.460 -0.029 0.000 1.168 342 Y HN 0.294 nan 8.280 nan 0.000 0.502 343 V N 7.288 126.921 119.914 -0.469 0.000 2.370 343 V HA 0.389 4.510 4.120 0.002 0.000 0.283 343 V C -0.602 174.929 176.094 -0.939 0.000 1.023 343 V CA -0.987 60.835 62.300 -0.798 0.000 0.857 343 V CB 1.316 32.735 31.823 -0.674 0.000 0.985 343 V HN 0.514 nan 8.190 nan 0.000 0.443 344 V N 5.592 124.882 119.914 -1.040 0.000 2.357 344 V HA 0.430 4.551 4.120 0.002 0.000 0.284 344 V C -0.565 175.027 176.094 -0.837 0.000 1.018 344 V CA -0.324 61.493 62.300 -0.805 0.000 0.841 344 V CB 1.233 32.708 31.823 -0.580 0.000 0.991 344 V HN 0.709 nan 8.190 nan 0.000 0.437 345 F N 2.941 122.363 119.950 -0.880 0.000 2.384 345 F HA 0.307 4.836 4.527 0.002 0.000 0.359 345 F C 0.792 176.233 175.800 -0.598 0.000 1.143 345 F CA -0.611 56.811 58.000 -0.963 0.000 1.216 345 F CB 0.498 38.357 39.000 -1.901 0.000 1.512 345 F HN 0.430 nan 8.300 nan 0.000 0.573 346 D N 2.820 123.095 120.400 -0.209 0.000 2.619 346 D HA 0.112 4.753 4.640 0.002 0.000 0.224 346 D C 1.425 177.743 176.300 0.029 0.000 1.133 346 D CA 0.065 54.017 54.000 -0.080 0.000 1.017 346 D CB 0.202 40.957 40.800 -0.076 0.000 1.077 346 D HN 0.430 nan 8.370 nan 0.000 0.503 347 R N 1.245 121.803 120.500 0.097 0.000 2.120 347 R HA -0.082 4.259 4.340 0.002 0.000 0.234 347 R C 2.059 178.473 176.300 0.189 0.000 1.123 347 R CA 1.332 57.587 56.100 0.259 0.000 0.975 347 R CB -0.014 30.491 30.300 0.343 0.000 0.866 347 R HN 0.312 nan 8.270 nan 0.000 0.446 348 A N 1.026 123.923 122.820 0.128 0.000 1.972 348 A HA -0.115 4.206 4.320 0.002 0.000 0.219 348 A C 1.734 179.346 177.584 0.048 0.000 1.169 348 A CA 1.142 53.235 52.037 0.093 0.000 0.635 348 A CB -0.108 18.937 19.000 0.074 0.000 0.810 348 A HN 0.195 nan 8.150 nan 0.000 0.446 349 R N -1.274 119.236 120.500 0.016 0.000 2.509 349 R HA 0.181 4.522 4.340 0.002 0.000 0.300 349 R C -0.466 175.835 176.300 0.002 0.000 0.985 349 R CA -0.129 55.958 56.100 -0.023 0.000 1.092 349 R CB 0.195 30.429 30.300 -0.110 0.000 1.237 349 R HN 0.382 nan 8.270 nan 0.000 0.546 350 K N 1.583 122.020 120.400 0.062 0.000 3.148 350 K HA -0.235 4.087 4.320 0.002 0.000 0.267 350 K C -0.682 175.977 176.600 0.098 0.000 0.996 350 K CA 1.020 57.365 56.287 0.097 0.000 0.737 350 K CB -1.095 31.439 32.500 0.056 0.000 1.308 350 K HN 0.465 nan 8.250 nan 0.000 0.470 351 R N -0.906 119.645 120.500 0.084 0.000 2.764 351 R HA 0.693 5.034 4.340 0.002 0.000 0.270 351 R C -0.918 175.426 176.300 0.073 0.000 1.014 351 R CA -1.154 55.008 56.100 0.104 0.000 0.904 351 R CB 1.263 31.599 30.300 0.061 0.000 1.236 351 R HN 0.038 nan 8.270 nan 0.000 0.466 352 I N 0.905 121.520 120.570 0.075 0.000 2.406 352 I HA 0.462 4.634 4.170 0.002 0.000 0.290 352 I C 0.139 176.160 176.117 -0.160 0.000 0.999 352 I CA -0.867 60.297 61.300 -0.225 0.000 1.124 352 I CB 2.289 40.051 38.000 -0.397 0.000 1.289 352 I HN 0.853 nan 8.210 nan 0.000 0.441 353 G N 5.162 113.672 108.800 -0.484 0.000 2.389 353 G HA2 0.715 4.677 3.960 0.002 0.000 0.328 353 G HA3 0.715 4.677 3.960 0.002 0.000 0.328 353 G C -1.292 173.138 174.900 -0.783 0.000 1.133 353 G CA -0.222 44.406 45.100 -0.785 0.000 0.891 353 G HN 0.335 nan 8.290 nan 0.000 0.485 354 F N 0.523 120.176 119.950 -0.495 0.000 2.547 354 F HA 0.699 5.228 4.527 0.003 0.000 0.316 354 F C 0.418 176.062 175.800 -0.260 0.000 1.121 354 F CA -0.552 57.248 58.000 -0.333 0.000 0.911 354 F CB 2.674 41.506 39.000 -0.281 0.000 1.179 354 F HN 0.705 nan 8.300 nan 0.000 0.443 355 A N 1.781 124.629 122.820 0.046 0.000 2.469 355 A HA 0.799 5.121 4.320 0.002 0.000 0.299 355 A C -1.225 176.597 177.584 0.397 0.000 1.098 355 A CA -0.870 51.267 52.037 0.167 0.000 0.737 355 A CB 1.218 20.213 19.000 -0.008 0.000 1.312 355 A HN 0.466 nan 8.150 nan 0.000 0.414 356 V N 1.627 121.773 119.914 0.387 0.000 2.599 356 V HA 0.180 4.302 4.120 0.002 0.000 0.300 356 V C 1.201 177.483 176.094 0.314 0.000 1.034 356 V CA 0.365 62.864 62.300 0.331 0.000 1.115 356 V CB 1.071 33.021 31.823 0.211 0.000 0.934 356 V HN 0.906 nan 8.190 nan 0.000 0.485 357 S N 4.015 119.866 115.700 0.253 0.000 2.549 357 S HA 0.342 4.814 4.470 0.002 0.000 0.279 357 S C 1.269 176.007 174.600 0.230 0.000 1.321 357 S CA -0.150 58.196 58.200 0.244 0.000 1.054 357 S CB 1.139 64.450 63.200 0.186 0.000 0.899 357 S HN 1.011 nan 8.310 nan 0.000 0.497 358 A N 3.251 126.149 122.820 0.130 0.000 2.248 358 A HA -0.002 4.319 4.320 0.002 0.000 0.210 358 A C 1.885 179.516 177.584 0.079 0.000 1.174 358 A CA 1.093 53.181 52.037 0.086 0.000 0.750 358 A CB -1.166 17.838 19.000 0.006 0.000 0.780 358 A HN 1.166 nan 8.150 nan 0.000 0.478 359 c N -1.781 116.869 118.600 0.084 0.000 3.228 359 c HA 0.410 4.981 4.570 0.002 0.000 0.290 359 c C 1.022 175.110 174.090 -0.003 0.000 1.301 359 c CA -0.023 56.321 56.329 0.025 0.000 1.703 359 c CB -1.957 40.560 42.510 0.012 0.000 2.141 359 c HN 0.726 nan 8.230 nan 0.000 0.656 360 H N 1.492 120.579 119.070 0.028 0.000 2.790 360 H HA 0.447 5.005 4.556 0.002 0.000 0.358 360 H C -0.018 175.265 175.328 -0.075 0.000 1.103 360 H CA 0.174 56.208 56.048 -0.022 0.000 1.426 360 H CB 0.544 30.268 29.762 -0.063 0.000 1.424 360 H HN 0.322 nan 8.280 nan 0.000 0.599 361 V N 3.344 123.120 119.914 -0.230 0.000 2.387 361 V HA 0.217 4.338 4.120 0.002 0.000 0.260 361 V C 0.146 176.025 176.094 -0.359 0.000 1.054 361 V CA -0.687 61.383 62.300 -0.384 0.000 0.967 361 V CB -0.677 31.013 31.823 -0.222 0.000 1.036 361 V HN 0.928 nan 8.190 nan 0.000 0.481 362 H N 2.940 121.784 119.070 -0.377 0.000 2.533 362 H HA 0.824 5.381 4.556 0.002 0.000 0.343 362 H C -0.790 174.410 175.328 -0.213 0.000 1.160 362 H CA -0.717 55.166 56.048 -0.275 0.000 1.218 362 H CB 2.280 31.866 29.762 -0.293 0.000 1.566 362 H HN 0.791 nan 8.280 nan 0.000 0.522 363 D N -0.136 120.223 120.400 -0.068 0.000 2.654 363 D HA 0.081 4.723 4.640 0.002 0.000 0.255 363 D C 0.846 177.041 176.300 -0.175 0.000 1.101 363 D CA -0.726 53.187 54.000 -0.146 0.000 1.116 363 D CB 1.055 41.744 40.800 -0.186 0.000 1.348 363 D HN 0.313 nan 8.370 nan 0.000 0.609 364 E N -0.610 119.372 120.200 -0.362 0.000 2.038 364 E HA -0.083 4.269 4.350 0.002 0.000 0.195 364 E C 1.354 177.653 176.600 -0.502 0.000 1.000 364 E CA 1.612 57.641 56.400 -0.618 0.000 0.803 364 E CB -0.291 28.690 29.700 -1.199 0.000 0.750 364 E HN 0.620 nan 8.360 nan 0.000 0.448 365 F N -1.330 118.638 119.950 0.029 0.000 2.653 365 F HA 0.319 4.848 4.527 0.002 0.000 0.288 365 F C 0.824 176.642 175.800 0.029 0.000 1.121 365 F CA -0.123 57.896 58.000 0.031 0.000 1.384 365 F CB 0.484 39.508 39.000 0.040 0.000 1.115 365 F HN -0.356 nan 8.300 nan 0.000 0.599 366 R N 0.047 120.642 120.500 0.158 0.000 2.575 366 R HA 0.589 4.930 4.340 0.002 0.000 0.293 366 R C -1.171 175.169 176.300 0.067 0.000 0.983 366 R CA -0.392 55.775 56.100 0.112 0.000 0.887 366 R CB 2.160 32.532 30.300 0.120 0.000 1.184 366 R HN -0.138 nan 8.270 nan 0.000 0.445 367 T N 1.061 115.655 114.554 0.065 0.000 2.893 367 T HA 0.461 4.812 4.350 0.002 0.000 0.293 367 T C -0.344 174.377 174.700 0.034 0.000 1.027 367 T CA -0.722 61.429 62.100 0.085 0.000 0.988 367 T CB 1.911 70.810 68.868 0.051 0.000 1.043 367 T HN 0.683 nan 8.240 nan 0.000 0.461 368 A N 1.946 124.738 122.820 -0.047 0.000 2.498 368 A HA 0.682 5.004 4.320 0.002 0.000 0.239 368 A C 0.377 177.904 177.584 -0.095 0.000 1.068 368 A CA -0.128 51.761 52.037 -0.246 0.000 0.766 368 A CB -0.257 18.256 19.000 -0.811 0.000 1.003 368 A HN 1.248 nan 8.150 nan 0.000 0.497 369 A N 1.236 124.103 122.820 0.079 0.000 2.587 369 A HA 0.683 5.004 4.320 0.002 0.000 0.293 369 A C -1.208 176.473 177.584 0.163 0.000 1.087 369 A CA -0.437 51.667 52.037 0.112 0.000 0.692 369 A CB 1.481 20.510 19.000 0.048 0.000 1.291 369 A HN 1.417 nan 8.150 nan 0.000 0.407 370 V N 1.630 121.602 119.914 0.097 0.000 2.447 370 V HA 0.507 4.628 4.120 0.002 0.000 0.292 370 V C -0.684 175.323 176.094 -0.145 0.000 1.021 370 V CA -0.335 61.958 62.300 -0.013 0.000 0.850 370 V CB 1.173 33.037 31.823 0.068 0.000 1.005 370 V HN 0.932 nan 8.190 nan 0.000 0.426 371 E N 2.675 122.715 120.200 -0.267 0.000 2.317 371 E HA 0.868 5.219 4.350 0.002 0.000 0.270 371 E C -0.031 176.204 176.600 -0.609 0.000 0.885 371 E CA -0.778 55.418 56.400 -0.340 0.000 0.760 371 E CB 3.033 32.696 29.700 -0.062 0.000 1.227 371 E HN 0.840 nan 8.360 nan 0.000 0.434 372 G N 1.515 109.739 108.800 -0.961 0.000 2.488 372 G HA2 0.492 4.454 3.960 0.002 0.000 0.301 372 G HA3 0.492 4.454 3.960 0.002 0.000 0.301 372 G C -2.960 171.548 174.900 -0.653 0.000 1.339 372 G CA -0.821 43.603 45.100 -1.127 0.000 0.803 372 G HN 0.373 nan 8.290 nan 0.000 0.482 373 P HA 0.716 nan 4.420 nan 0.000 0.287 373 P C -1.352 175.683 177.300 -0.442 0.000 1.270 373 P CA -0.511 62.460 63.100 -0.216 0.000 0.844 373 P CB 1.276 33.074 31.700 0.163 0.000 1.068 374 F N -0.703 119.275 119.950 0.047 0.000 2.541 374 F HA 0.393 4.921 4.527 0.002 0.000 0.331 374 F C 0.370 176.216 175.800 0.076 0.000 1.057 374 F CA -1.065 56.981 58.000 0.078 0.000 0.975 374 F CB 1.343 40.428 39.000 0.143 0.000 1.246 374 F HN -0.073 nan 8.300 nan 0.000 0.484 375 V N 1.419 121.480 119.914 0.245 0.000 2.385 375 V HA 0.383 4.505 4.120 0.002 0.000 0.269 375 V C -0.460 175.697 176.094 0.104 0.000 1.043 375 V CA -0.243 62.143 62.300 0.142 0.000 0.906 375 V CB 0.797 32.679 31.823 0.099 0.000 0.995 375 V HN 0.785 nan 8.190 nan 0.000 0.467 376 T N 6.590 121.193 114.554 0.082 0.000 2.881 376 T HA 0.584 4.935 4.350 0.002 0.000 0.291 376 T C -0.330 174.388 174.700 0.030 0.000 0.990 376 T CA -0.441 61.674 62.100 0.026 0.000 0.976 376 T CB 1.189 70.061 68.868 0.008 0.000 0.970 376 T HN 0.292 nan 8.240 nan 0.000 0.438 377 L N 2.278 123.508 121.223 0.012 0.000 2.421 377 L HA 0.412 4.754 4.340 0.002 0.000 0.263 377 L C 0.223 177.100 176.870 0.012 0.000 1.122 377 L CA -0.673 54.176 54.840 0.016 0.000 0.804 377 L CB 0.371 42.436 42.059 0.010 0.000 1.150 377 L HN 0.681 nan 8.230 nan 0.000 0.457 378 D N 1.342 121.751 120.400 0.016 0.000 2.723 378 D HA -0.222 4.419 4.640 0.002 0.000 0.236 378 D C 1.019 177.331 176.300 0.021 0.000 1.138 378 D CA 0.788 54.797 54.000 0.014 0.000 0.676 378 D CB -0.634 40.168 40.800 0.004 0.000 1.069 378 D HN 0.595 nan 8.370 nan 0.000 0.430 379 M N -0.566 119.053 119.600 0.031 0.000 2.358 379 M HA -0.154 4.328 4.480 0.002 0.000 0.264 379 M C 1.977 178.304 176.300 0.046 0.000 1.064 379 M CA 1.385 56.710 55.300 0.041 0.000 1.093 379 M CB 0.004 32.636 32.600 0.053 0.000 1.401 379 M HN -0.008 nan 8.290 nan 0.000 0.440 380 E N 0.428 120.652 120.200 0.040 0.000 2.152 380 E HA -0.158 4.193 4.350 0.002 0.000 0.192 380 E C 1.440 178.061 176.600 0.036 0.000 0.983 380 E CA 0.949 57.372 56.400 0.039 0.000 0.818 380 E CB 0.062 29.780 29.700 0.030 0.000 0.758 380 E HN 0.353 nan 8.360 nan 0.000 0.467 381 D N -0.385 120.033 120.400 0.030 0.000 2.182 381 D HA -0.158 4.484 4.640 0.002 0.000 0.201 381 D C 1.599 177.922 176.300 0.039 0.000 0.986 381 D CA 0.764 54.779 54.000 0.026 0.000 0.847 381 D CB -0.333 40.473 40.800 0.011 0.000 0.942 381 D HN 0.280 nan 8.370 nan 0.000 0.467 382 c N 0.826 119.453 118.600 0.046 0.000 2.419 382 c HA 0.106 4.677 4.570 0.002 0.000 0.283 382 c C 1.672 175.825 174.090 0.104 0.000 1.373 382 c CA 0.083 56.450 56.329 0.062 0.000 1.781 382 c CB -1.235 41.321 42.510 0.078 0.000 1.886 382 c HN 0.233 nan 8.230 nan 0.000 0.520 383 G N -1.383 107.481 108.800 0.106 0.000 2.467 383 G HA2 0.390 4.351 3.960 0.002 0.000 0.257 383 G HA3 0.390 4.351 3.960 0.002 0.000 0.257 383 G C -1.007 174.005 174.900 0.187 0.000 1.227 383 G CA -0.013 45.172 45.100 0.142 0.000 0.835 383 G HN 0.386 nan 8.290 nan 0.000 0.556 384 Y N 1.864 122.222 120.300 0.095 0.000 2.323 384 Y HA 0.324 4.876 4.550 0.003 0.000 0.331 384 Y C 0.897 176.843 175.900 0.077 0.000 1.092 384 Y CA -0.955 57.206 58.100 0.102 0.000 1.150 384 Y CB 1.228 39.795 38.460 0.178 0.000 1.200 384 Y HN 0.525 nan 8.280 nan 0.000 0.472 385 N N 4.969 123.171 118.700 -0.830 0.000 2.638 385 N HA 0.385 5.127 4.740 0.002 0.000 0.220 385 N C 0.051 175.014 175.510 -0.912 0.000 1.031 385 N CA 1.473 54.124 53.050 -0.666 0.000 1.062 385 N CB 0.207 38.504 38.487 -0.317 0.000 1.406 385 N HN 0.590 nan 8.380 nan 0.000 0.495 386 I N 0.000 120.083 120.570 -0.812 0.000 2.984 386 I HA 0.000 4.171 4.170 0.002 0.000 0.288 386 I CA 0.000 nan 61.300 nan 0.000 1.566 386 I CB 0.000 nan 38.000 nan 0.000 1.214 386 I HN 0.000 nan 8.210 nan 0.000 0.494