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 1cs0_1_F DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PEAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGIXLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.121 176.117 0.006 0.000 1.063 2 I CA 0.000 61.302 61.300 0.004 0.000 1.566 2 I CB 0.000 38.002 38.000 0.002 0.000 1.214 3 K N 5.710 126.114 120.400 0.008 0.000 2.296 3 K HA 0.481 4.801 4.320 0.000 0.000 0.257 3 K C -0.245 176.363 176.600 0.013 0.000 1.088 3 K CA -0.444 55.848 56.287 0.009 0.000 0.980 3 K CB 1.270 33.775 32.500 0.007 0.000 1.430 3 K HN 0.539 nan 8.250 nan 0.000 0.441 4 S N 1.554 117.265 115.700 0.018 0.000 2.576 4 S HA 0.486 4.956 4.470 0.000 0.000 0.276 4 S C -0.205 174.413 174.600 0.030 0.000 1.339 4 S CA -0.558 57.659 58.200 0.029 0.000 1.039 4 S CB 1.109 64.331 63.200 0.036 0.000 0.902 4 S HN 0.667 nan 8.310 nan 0.000 0.516 5 A N 1.683 124.527 122.820 0.040 0.000 2.572 5 A HA 0.790 5.111 4.320 0.000 0.000 0.295 5 A C -1.667 175.941 177.584 0.040 0.000 1.072 5 A CA -0.638 51.416 52.037 0.029 0.000 0.691 5 A CB 1.322 20.327 19.000 0.008 0.000 1.291 5 A HN 0.696 nan 8.150 nan 0.000 0.404 6 L N 1.369 122.600 121.223 0.013 0.000 2.482 6 L HA 0.837 5.177 4.340 0.000 0.000 0.263 6 L C -1.951 174.896 176.870 -0.039 0.000 0.957 6 L CA -0.529 54.293 54.840 -0.030 0.000 0.836 6 L CB 1.974 44.036 42.059 0.004 0.000 1.324 6 L HN 0.869 nan 8.230 nan 0.000 0.406 7 L N 5.762 126.961 121.223 -0.040 0.000 2.313 7 L HA 0.860 5.200 4.340 0.000 0.000 0.283 7 L C -1.465 175.439 176.870 0.056 0.000 1.013 7 L CA -0.288 54.557 54.840 0.008 0.000 0.816 7 L CB 1.881 43.939 42.059 -0.002 0.000 1.236 7 L HN 0.430 nan 8.230 nan 0.000 0.419 8 V N 6.185 126.120 119.914 0.036 0.000 2.531 8 V HA 0.480 4.601 4.120 0.000 0.000 0.301 8 V C 0.062 176.193 176.094 0.061 0.000 1.034 8 V CA -0.590 61.737 62.300 0.045 0.000 0.865 8 V CB 1.624 33.453 31.823 0.010 0.000 0.995 8 V HN 0.698 nan 8.190 nan 0.000 0.424 9 L N 2.463 123.744 121.223 0.096 0.000 2.387 9 L HA 0.478 4.819 4.340 0.000 0.000 0.266 9 L C 1.614 178.521 176.870 0.061 0.000 1.059 9 L CA -0.457 54.433 54.840 0.083 0.000 0.801 9 L CB 1.131 43.266 42.059 0.127 0.000 1.223 9 L HN 0.661 nan 8.230 nan 0.000 0.456 10 E N 0.838 121.075 120.200 0.061 0.000 2.086 10 E HA -0.291 4.059 4.350 0.000 0.000 0.200 10 E C 1.176 177.805 176.600 0.048 0.000 1.012 10 E CA 2.060 58.496 56.400 0.059 0.000 0.812 10 E CB 0.024 29.764 29.700 0.068 0.000 0.743 10 E HN 0.805 nan 8.360 nan 0.000 0.453 11 D N -1.234 119.195 120.400 0.049 0.000 2.378 11 D HA -0.078 4.562 4.640 0.000 0.000 0.222 11 D C 1.299 177.613 176.300 0.023 0.000 0.980 11 D CA 1.150 55.172 54.000 0.036 0.000 0.907 11 D CB 0.041 40.864 40.800 0.039 0.000 0.899 11 D HN 0.333 nan 8.370 nan 0.000 0.527 12 G N -0.984 107.830 108.800 0.024 0.000 2.213 12 G HA2 -0.254 3.706 3.960 0.000 0.000 0.236 12 G HA3 -0.254 3.706 3.960 0.000 0.000 0.236 12 G C 0.451 175.339 174.900 -0.020 0.000 0.991 12 G CA 0.202 45.305 45.100 0.006 0.000 0.629 12 G HN 0.483 nan 8.290 nan 0.000 0.517 13 T N 1.974 116.514 114.554 -0.023 0.000 2.902 13 T HA 0.433 4.783 4.350 0.000 0.000 0.301 13 T C 0.280 174.876 174.700 -0.174 0.000 1.012 13 T CA 0.632 62.661 62.100 -0.119 0.000 1.151 13 T CB 1.096 69.920 68.868 -0.074 0.000 0.946 13 T HN 0.460 nan 8.240 nan 0.000 0.542 14 Q N 1.552 121.128 119.800 -0.374 0.000 2.337 14 Q HA 0.533 4.873 4.340 0.000 0.000 0.266 14 Q C -1.243 174.326 176.000 -0.718 0.000 1.023 14 Q CA -0.549 55.022 55.803 -0.387 0.000 0.829 14 Q CB 1.711 30.312 28.738 -0.229 0.000 1.306 14 Q HN 0.591 nan 8.270 nan 0.000 0.449 15 F N 1.681 121.419 119.950 -0.354 0.000 2.499 15 F HA 0.320 4.847 4.527 0.000 0.000 0.333 15 F C -0.094 175.450 175.800 -0.426 0.000 1.138 15 F CA -0.826 57.008 58.000 -0.277 0.000 0.945 15 F CB 1.250 40.157 39.000 -0.155 0.000 1.181 15 F HN 0.404 nan 8.300 nan 0.000 0.435 16 H N 2.323 121.444 119.070 0.085 0.000 2.552 16 H HA 0.678 5.234 4.556 0.000 0.000 0.311 16 H C 0.246 175.598 175.328 0.041 0.000 1.071 16 H CA -0.307 55.767 56.048 0.044 0.000 1.307 16 H CB 1.624 31.388 29.762 0.004 0.000 1.416 16 H HN 0.880 nan 8.280 nan 0.000 0.464 17 G N 1.992 110.860 108.800 0.112 0.000 2.896 17 G HA2 0.328 4.289 3.960 0.000 0.000 0.247 17 G HA3 0.328 4.289 3.960 0.000 0.000 0.247 17 G C -1.024 173.902 174.900 0.044 0.000 1.187 17 G CA -0.826 44.313 45.100 0.065 0.000 0.837 17 G HN 0.479 nan 8.290 nan 0.000 0.559 18 R N -0.067 120.444 120.500 0.019 0.000 2.494 18 R HA 0.674 5.014 4.340 0.000 0.000 0.305 18 R C -0.186 176.115 176.300 0.001 0.000 0.959 18 R CA -0.393 55.714 56.100 0.010 0.000 0.864 18 R CB 1.546 31.848 30.300 0.003 0.000 1.159 18 R HN 0.713 nan 8.270 nan 0.000 0.446 19 A N 4.945 127.768 122.820 0.004 0.000 2.409 19 A HA 0.290 4.610 4.320 0.000 0.000 0.262 19 A C 0.840 178.422 177.584 -0.002 0.000 1.113 19 A CA -0.445 51.592 52.037 -0.000 0.000 0.790 19 A CB -0.153 18.849 19.000 0.003 0.000 1.046 19 A HN 0.920 nan 8.150 nan 0.000 0.496 20 I N -0.201 120.365 120.570 -0.006 0.000 4.338 20 I HA 0.445 4.615 4.170 0.000 0.000 0.329 20 I C 0.713 176.833 176.117 0.006 0.000 1.378 20 I CA 0.165 61.463 61.300 -0.003 0.000 1.170 20 I CB 0.245 38.237 38.000 -0.013 0.000 1.206 20 I HN 0.559 nan 8.210 nan 0.000 0.432 21 G N 1.228 110.030 108.800 0.003 0.000 3.234 21 G HA2 0.754 4.715 3.960 0.000 0.000 0.159 21 G HA3 0.754 4.715 3.960 0.000 0.000 0.159 21 G C -0.453 174.450 174.900 0.004 0.000 1.175 21 G CA -0.144 44.961 45.100 0.009 0.000 0.900 21 G HN 0.287 nan 8.290 nan 0.000 0.621 22 A N -0.835 121.985 122.820 0.001 0.000 2.406 22 A HA 0.576 4.896 4.320 0.000 0.000 0.243 22 A C 0.456 178.039 177.584 -0.003 0.000 1.082 22 A CA 0.318 52.353 52.037 -0.003 0.000 0.786 22 A CB -0.072 18.923 19.000 -0.007 0.000 1.029 22 A HN 0.494 nan 8.150 nan 0.000 0.495 23 T N 0.333 114.886 114.554 -0.003 0.000 2.882 23 T HA 0.643 4.993 4.350 0.000 0.000 0.287 23 T C 0.633 175.332 174.700 -0.002 0.000 0.992 23 T CA 0.867 62.967 62.100 -0.001 0.000 1.076 23 T CB 1.120 69.989 68.868 0.001 0.000 0.961 23 T HN 1.896 nan 8.240 nan 0.000 0.490 24 G N 1.699 110.498 108.800 -0.000 0.000 2.260 24 G HA2 0.327 4.287 3.960 0.000 0.000 0.250 24 G HA3 0.327 4.287 3.960 0.000 0.000 0.250 24 G C -0.823 174.075 174.900 -0.002 0.000 1.340 24 G CA -0.163 44.937 45.100 -0.000 0.000 1.056 24 G HN 1.175 nan 8.290 nan 0.000 0.471 25 S N -0.793 114.906 115.700 -0.003 0.000 2.548 25 S HA 0.963 5.433 4.470 0.000 0.000 0.286 25 S C -0.305 174.285 174.600 -0.016 0.000 1.098 25 S CA 0.603 58.798 58.200 -0.007 0.000 0.930 25 S CB 1.874 65.073 63.200 -0.001 0.000 1.070 25 S HN 2.451 nan 8.310 nan 0.000 0.480 26 A N 1.890 124.692 122.820 -0.030 0.000 2.386 26 A HA 0.847 5.168 4.320 0.000 0.000 0.311 26 A C -1.132 176.402 177.584 -0.084 0.000 1.068 26 A CA -0.782 51.225 52.037 -0.050 0.000 0.743 26 A CB 1.631 20.599 19.000 -0.052 0.000 1.258 26 A HN 1.263 nan 8.150 nan 0.000 0.429 27 V N 0.950 120.785 119.914 -0.131 0.000 2.733 27 V HA 0.909 5.029 4.120 0.000 0.000 0.306 27 V C 0.421 176.195 176.094 -0.533 0.000 1.084 27 V CA 0.334 62.485 62.300 -0.248 0.000 0.905 27 V CB 1.462 33.194 31.823 -0.150 0.000 1.010 27 V HN 1.890 nan 8.190 nan 0.000 0.424 28 G N 2.832 111.182 108.800 -0.750 0.000 2.321 28 G HA2 0.425 4.385 3.960 0.000 0.000 0.296 28 G HA3 0.425 4.385 3.960 0.000 0.000 0.296 28 G C -1.611 172.935 174.900 -0.590 0.000 1.287 28 G CA -0.638 43.816 45.100 -1.076 0.000 0.846 28 G HN 0.727 nan 8.290 nan 0.000 0.508 29 E N -0.562 119.479 120.200 -0.264 0.000 2.313 29 E HA 0.494 4.844 4.350 0.000 0.000 0.276 29 E C -0.277 176.291 176.600 -0.054 0.000 1.031 29 E CA -0.491 55.891 56.400 -0.030 0.000 0.857 29 E CB 1.314 31.083 29.700 0.115 0.000 1.040 29 E HN 0.305 nan 8.360 nan 0.000 0.408 30 V N 5.378 125.269 119.914 -0.039 0.000 2.439 30 V HA 0.335 4.455 4.120 0.000 0.000 0.282 30 V C 0.178 176.246 176.094 -0.042 0.000 1.039 30 V CA -0.452 61.815 62.300 -0.055 0.000 0.913 30 V CB 0.842 32.629 31.823 -0.060 0.000 0.983 30 V HN 0.553 nan 8.190 nan 0.000 0.460 31 V N 2.267 122.126 119.914 -0.092 0.000 3.141 31 V HA 0.828 4.948 4.120 0.000 0.000 0.312 31 V C -0.895 175.138 176.094 -0.101 0.000 1.157 31 V CA -1.061 61.133 62.300 -0.175 0.000 1.041 31 V CB 2.088 33.622 31.823 -0.482 0.000 1.071 31 V HN 0.761 nan 8.190 nan 0.000 0.441 32 F N 0.578 120.444 119.950 -0.141 0.000 2.532 32 F HA 0.810 5.337 4.527 0.000 0.000 0.321 32 F C -0.754 175.051 175.800 0.010 0.000 1.089 32 F CA -0.985 56.964 58.000 -0.086 0.000 0.926 32 F CB 1.778 40.724 39.000 -0.091 0.000 1.168 32 F HN 0.678 nan 8.300 nan 0.000 0.459 33 N N 1.799 120.616 118.700 0.194 0.000 2.399 33 N HA 0.170 4.910 4.740 0.000 0.000 0.284 33 N C 0.174 175.838 175.510 0.256 0.000 1.025 33 N CA -0.099 53.075 53.050 0.207 0.000 0.885 33 N CB 2.155 40.713 38.487 0.118 0.000 1.339 33 N HN 0.927 nan 8.380 nan 0.000 0.487 34 T N -0.719 114.014 114.554 0.298 0.000 3.148 34 T HA 0.097 4.447 4.350 0.000 0.000 0.253 34 T C 0.311 175.128 174.700 0.195 0.000 1.134 34 T CA -0.108 62.146 62.100 0.256 0.000 1.051 34 T CB -0.333 68.701 68.868 0.277 0.000 0.959 34 T HN 0.287 nan 8.240 nan 0.000 0.525 35 S N 2.165 117.972 115.700 0.178 0.000 2.509 35 S HA 0.229 4.699 4.470 0.000 0.000 0.287 35 S C 1.118 175.795 174.600 0.127 0.000 1.248 35 S CA -0.291 57.990 58.200 0.136 0.000 1.089 35 S CB 0.308 63.582 63.200 0.123 0.000 0.900 35 S HN 0.451 nan 8.310 nan 0.000 0.496 36 M N 2.096 121.728 119.600 0.053 0.000 2.562 36 M HA -0.001 4.479 4.480 0.000 0.000 0.257 36 M C 0.904 177.176 176.300 -0.046 0.000 1.099 36 M CA 0.483 55.742 55.300 -0.067 0.000 1.099 36 M CB -0.332 32.083 32.600 -0.309 0.000 1.427 36 M HN 0.720 nan 8.290 nan 0.000 0.489 37 T N -3.760 110.805 114.554 0.020 0.000 2.883 37 T HA 0.676 5.026 4.350 0.000 0.000 0.296 37 T C 0.563 175.267 174.700 0.006 0.000 1.117 37 T CA -0.134 61.981 62.100 0.025 0.000 1.006 37 T CB 2.031 70.878 68.868 -0.035 0.000 1.191 37 T HN 0.292 nan 8.240 nan 0.000 0.508 38 G N 0.588 109.318 108.800 -0.116 0.000 2.130 38 G HA2 -0.303 3.657 3.960 0.000 0.000 0.216 38 G HA3 -0.303 3.657 3.960 0.000 0.000 0.216 38 G C 0.433 175.233 174.900 -0.166 0.000 0.999 38 G CA 0.736 45.733 45.100 -0.172 0.000 0.686 38 G HN 1.383 nan 8.290 nan 0.000 0.515 39 Y N -1.084 119.198 120.300 -0.031 0.000 2.128 39 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 39 Y C 2.512 178.373 175.900 -0.065 0.000 1.154 39 Y CA 2.111 60.186 58.100 -0.042 0.000 1.149 39 Y CB -0.752 37.693 38.460 -0.026 0.000 0.976 39 Y HN 0.438 nan 8.280 nan 0.000 0.505 40 Q N 0.646 120.217 119.800 -0.381 0.000 2.050 40 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 40 Q C 1.894 177.825 176.000 -0.114 0.000 0.980 40 Q CA 2.180 57.853 55.803 -0.217 0.000 0.840 40 Q CB -0.064 28.430 28.738 -0.407 0.000 0.898 40 Q HN 0.669 nan 8.270 nan 0.000 0.424 41 E N 0.509 120.621 120.200 -0.147 0.000 2.085 41 E HA -0.191 4.159 4.350 0.000 0.000 0.194 41 E C 1.871 178.491 176.600 0.032 0.000 0.994 41 E CA 1.529 57.895 56.400 -0.055 0.000 0.801 41 E CB -0.155 29.502 29.700 -0.072 0.000 0.743 41 E HN 0.422 nan 8.360 nan 0.000 0.453 42 I N 0.281 120.866 120.570 0.025 0.000 2.179 42 I HA -0.279 3.891 4.170 0.000 0.000 0.242 42 I C 2.024 178.172 176.117 0.051 0.000 1.088 42 I CA 1.039 62.381 61.300 0.070 0.000 1.357 42 I CB -0.142 37.850 38.000 -0.013 0.000 1.051 42 I HN 0.103 nan 8.210 nan 0.000 0.409 43 L N 0.025 121.262 121.223 0.024 0.000 2.201 43 L HA -0.161 4.179 4.340 0.000 0.000 0.212 43 L C 2.270 179.215 176.870 0.125 0.000 1.105 43 L CA 1.588 56.454 54.840 0.044 0.000 0.775 43 L CB -0.823 41.281 42.059 0.074 0.000 0.913 43 L HN 0.395 nan 8.230 nan 0.000 0.440 44 T N -4.552 110.082 114.554 0.135 0.000 3.144 44 T HA 0.012 4.362 4.350 0.000 0.000 0.249 44 T C 0.479 175.337 174.700 0.262 0.000 1.089 44 T CA -0.377 61.828 62.100 0.176 0.000 0.989 44 T CB -0.344 68.594 68.868 0.117 0.000 0.992 44 T HN 0.021 nan 8.240 nan 0.000 0.540 45 D N 2.710 123.277 120.400 0.279 0.000 2.325 45 D HA 0.210 4.850 4.640 0.000 0.000 0.251 45 D C -1.628 174.797 176.300 0.208 0.000 1.196 45 D CA -2.614 51.534 54.000 0.247 0.000 0.866 45 D CB 1.794 42.784 40.800 0.316 0.000 1.101 45 D HN 0.002 nan 8.370 nan 0.000 0.476 46 P HA -0.084 nan 4.420 nan 0.000 0.219 46 P C 1.215 178.432 177.300 -0.138 0.000 1.146 46 P CA 0.689 63.553 63.100 -0.394 0.000 0.808 46 P CB 0.274 31.659 31.700 -0.524 0.000 0.779 47 S N -1.613 114.037 115.700 -0.084 0.000 2.419 47 S HA -0.153 4.317 4.470 0.000 0.000 0.233 47 S C 1.173 175.688 174.600 -0.142 0.000 1.016 47 S CA 1.009 59.134 58.200 -0.125 0.000 0.974 47 S CB -1.054 62.031 63.200 -0.191 0.000 0.786 47 S HN 0.240 nan 8.310 nan 0.000 0.492 48 Y N 1.712 122.062 120.300 0.083 0.000 2.502 48 Y HA 0.281 4.831 4.550 0.000 0.000 0.295 48 Y C 1.326 177.287 175.900 0.103 0.000 1.193 48 Y CA -0.529 57.624 58.100 0.088 0.000 1.295 48 Y CB -0.478 38.026 38.460 0.073 0.000 1.059 48 Y HN 0.052 nan 8.280 nan 0.000 0.514 49 S N 1.354 117.178 115.700 0.206 0.000 2.546 49 S HA 0.038 4.508 4.470 0.000 0.000 0.290 49 S C 0.902 175.610 174.600 0.180 0.000 1.290 49 S CA -0.142 58.182 58.200 0.206 0.000 1.069 49 S CB 0.024 63.332 63.200 0.180 0.000 0.846 49 S HN 0.633 nan 8.310 nan 0.000 0.495 50 R N 1.105 121.699 120.500 0.156 0.000 3.936 50 R HA -0.151 4.189 4.340 0.000 0.000 0.366 50 R C -0.457 175.868 176.300 0.043 0.000 1.158 50 R CA 0.920 57.092 56.100 0.119 0.000 0.969 50 R CB -2.171 28.275 30.300 0.243 0.000 1.504 50 R HN 0.757 nan 8.270 nan 0.000 0.538 51 Q N 0.355 120.198 119.800 0.072 0.000 2.342 51 Q HA 0.591 4.931 4.340 0.000 0.000 0.267 51 Q C -0.343 175.649 176.000 -0.013 0.000 1.038 51 Q CA -0.820 55.007 55.803 0.039 0.000 0.832 51 Q CB 2.144 30.968 28.738 0.143 0.000 1.323 51 Q HN 0.124 nan 8.270 nan 0.000 0.448 52 I N 2.396 122.923 120.570 -0.072 0.000 2.304 52 I HA 0.206 4.376 4.170 0.000 0.000 0.291 52 I C -0.608 175.445 176.117 -0.108 0.000 1.018 52 I CA -0.656 60.588 61.300 -0.093 0.000 1.260 52 I CB 1.175 39.106 38.000 -0.115 0.000 1.390 52 I HN 0.246 nan 8.210 nan 0.000 0.475 53 V N 5.728 125.560 119.914 -0.136 0.000 2.407 53 V HA 0.311 4.431 4.120 0.000 0.000 0.278 53 V C 0.251 176.253 176.094 -0.153 0.000 1.037 53 V CA -0.379 61.806 62.300 -0.192 0.000 0.900 53 V CB 1.329 32.953 31.823 -0.331 0.000 0.983 53 V HN 0.695 nan 8.190 nan 0.000 0.459 54 T N 6.628 121.107 114.554 -0.125 0.000 2.794 54 T HA 0.661 5.011 4.350 0.000 0.000 0.280 54 T C -0.355 174.319 174.700 -0.043 0.000 0.987 54 T CA -0.364 61.679 62.100 -0.096 0.000 0.993 54 T CB 1.099 69.911 68.868 -0.093 0.000 0.939 54 T HN 0.346 nan 8.240 nan 0.000 0.449 55 L N 2.866 124.060 121.223 -0.049 0.000 2.307 55 L HA 0.367 4.707 4.340 0.000 0.000 0.284 55 L C 1.920 178.790 176.870 -0.001 0.000 1.023 55 L CA -0.739 54.105 54.840 0.006 0.000 0.810 55 L CB 1.645 43.711 42.059 0.011 0.000 1.231 55 L HN 0.858 nan 8.230 nan 0.000 0.423 56 T N -0.658 113.934 114.554 0.063 0.000 2.896 56 T HA -0.134 4.216 4.350 0.000 0.000 0.263 56 T C 0.626 175.344 174.700 0.031 0.000 1.050 56 T CA 0.528 62.645 62.100 0.028 0.000 1.140 56 T CB -0.231 68.677 68.868 0.067 0.000 0.877 56 T HN 0.317 nan 8.240 nan 0.000 0.457 57 Y N 5.155 125.453 120.300 -0.004 0.000 2.569 57 Y HA 0.262 4.812 4.550 0.000 0.000 0.332 57 Y C -1.592 174.276 175.900 -0.054 0.000 1.120 57 Y CA -3.126 54.971 58.100 -0.006 0.000 1.416 57 Y CB 0.849 39.332 38.460 0.039 0.000 1.210 57 Y HN -0.009 nan 8.280 nan 0.000 0.528 58 P HA -0.206 nan 4.420 nan 0.000 0.215 58 P C -0.265 176.590 177.300 -0.742 0.000 1.157 58 P CA 1.690 64.334 63.100 -0.759 0.000 0.874 58 P CB 0.082 31.354 31.700 -0.712 0.000 0.790 59 H N 0.079 118.723 119.070 -0.709 0.000 2.761 59 H HA 0.232 4.788 4.556 0.000 0.000 0.284 59 H C 0.080 175.330 175.328 -0.130 0.000 1.105 59 H CA -0.322 55.552 56.048 -0.289 0.000 1.352 59 H CB 0.196 29.887 29.762 -0.119 0.000 1.423 59 H HN 0.048 nan 8.280 nan 0.000 0.464 60 I N 1.788 122.293 120.570 -0.109 0.000 2.355 60 I HA 0.222 4.393 4.170 0.000 0.000 0.288 60 I C 1.225 177.059 176.117 -0.471 0.000 0.999 60 I CA -0.084 61.027 61.300 -0.314 0.000 1.163 60 I CB 1.255 39.069 38.000 -0.310 0.000 1.316 60 I HN 0.905 nan 8.210 nan 0.000 0.454 61 G N 5.266 113.603 108.800 -0.772 0.000 2.227 61 G HA2 -0.228 3.732 3.960 0.000 0.000 0.168 61 G HA3 -0.228 3.732 3.960 0.000 0.000 0.168 61 G C 0.779 175.662 174.900 -0.029 0.000 1.006 61 G CA -0.295 44.531 45.100 -0.457 0.000 0.684 61 G HN 0.466 nan 8.290 nan 0.000 0.489 62 N N 0.419 119.149 118.700 0.051 0.000 2.192 62 N HA -0.108 4.632 4.740 0.000 0.000 0.188 62 N C 2.230 177.809 175.510 0.116 0.000 1.013 62 N CA 2.110 55.215 53.050 0.092 0.000 0.863 62 N CB -0.179 38.376 38.487 0.113 0.000 0.990 62 N HN 1.171 nan 8.380 nan 0.000 0.430 63 V N -3.635 116.398 119.914 0.198 0.000 3.271 63 V HA 0.552 4.672 4.120 0.000 0.000 0.327 63 V C 1.114 177.250 176.094 0.071 0.000 1.389 63 V CA 0.129 62.492 62.300 0.104 0.000 1.156 63 V CB -0.309 31.543 31.823 0.048 0.000 1.103 63 V HN 0.305 nan 8.190 nan 0.000 0.453 64 G N 1.771 110.648 108.800 0.128 0.000 2.582 64 G HA2 -0.182 3.778 3.960 0.000 0.000 0.288 64 G HA3 -0.182 3.778 3.960 0.000 0.000 0.288 64 G C 0.213 175.121 174.900 0.014 0.000 1.247 64 G CA 1.155 46.297 45.100 0.069 0.000 0.972 64 G HN 1.918 nan 8.290 nan 0.000 0.557 65 T N -2.205 112.290 114.554 -0.099 0.000 2.843 65 T HA 0.695 5.045 4.350 0.000 0.000 0.302 65 T C -0.709 173.872 174.700 -0.197 0.000 1.232 65 T CA 0.139 62.084 62.100 -0.259 0.000 1.009 65 T CB 2.161 70.702 68.868 -0.546 0.000 1.254 65 T HN 2.294 nan 8.240 nan 0.000 0.504 66 N N -1.187 117.383 118.700 -0.217 0.000 2.598 66 N HA 0.393 5.133 4.740 0.000 0.000 0.263 66 N C -0.543 174.922 175.510 -0.076 0.000 1.254 66 N CA -0.819 52.163 53.050 -0.113 0.000 0.863 66 N CB 0.922 39.339 38.487 -0.117 0.000 1.586 66 N HN 0.351 nan 8.380 nan 0.000 0.491 67 D N 0.407 120.812 120.400 0.009 0.000 2.178 67 D HA -0.065 4.575 4.640 0.000 0.000 0.201 67 D C 1.807 178.126 176.300 0.032 0.000 0.980 67 D CA 1.737 55.771 54.000 0.056 0.000 0.842 67 D CB -0.508 40.346 40.800 0.090 0.000 0.948 67 D HN 0.702 nan 8.370 nan 0.000 0.472 68 A N 0.733 123.556 122.820 0.005 0.000 2.024 68 A HA -0.155 4.165 4.320 0.000 0.000 0.220 68 A C 1.184 178.696 177.584 -0.119 0.000 1.164 68 A CA 1.286 53.315 52.037 -0.014 0.000 0.643 68 A CB -0.134 18.867 19.000 0.002 0.000 0.806 68 A HN -0.007 nan 8.150 nan 0.000 0.451 69 D N 0.373 120.677 120.400 -0.159 0.000 2.395 69 D HA 0.163 4.803 4.640 0.000 0.000 0.226 69 D C -0.309 175.920 176.300 -0.119 0.000 1.146 69 D CA 0.130 54.008 54.000 -0.203 0.000 0.830 69 D CB 0.093 40.718 40.800 -0.293 0.000 0.958 69 D HN 0.571 nan 8.370 nan 0.000 0.501 70 E N 0.656 120.838 120.200 -0.030 0.000 2.156 70 E HA 0.147 4.497 4.350 0.000 0.000 0.279 70 E C 0.591 177.228 176.600 0.062 0.000 0.965 70 E CA -0.328 56.095 56.400 0.038 0.000 0.789 70 E CB 1.531 31.293 29.700 0.103 0.000 1.098 70 E HN -0.088 nan 8.360 nan 0.000 0.397 71 E N 1.072 121.315 120.200 0.072 0.000 2.479 71 E HA 0.037 4.387 4.350 0.000 0.000 0.193 71 E C -0.059 176.604 176.600 0.106 0.000 1.049 71 E CA 0.178 56.625 56.400 0.077 0.000 0.870 71 E CB 0.432 30.175 29.700 0.072 0.000 0.944 71 E HN 0.490 nan 8.360 nan 0.000 0.492 72 S N -1.949 113.840 115.700 0.148 0.000 2.615 72 S HA 0.146 4.616 4.470 0.000 0.000 0.268 72 S C 0.904 175.619 174.600 0.191 0.000 1.146 72 S CA -0.075 58.239 58.200 0.190 0.000 0.818 72 S CB 1.054 64.429 63.200 0.292 0.000 1.111 72 S HN -0.065 nan 8.310 nan 0.000 0.465 73 S N 0.125 115.943 115.700 0.197 0.000 2.419 73 S HA -0.051 4.419 4.470 0.000 0.000 0.235 73 S C 0.739 175.427 174.600 0.147 0.000 1.019 73 S CA 1.301 59.597 58.200 0.160 0.000 0.982 73 S CB -0.956 62.327 63.200 0.138 0.000 0.789 73 S HN 1.112 nan 8.310 nan 0.000 0.490 74 Q N -1.084 118.768 119.800 0.088 0.000 2.831 74 Q HA 0.664 5.004 4.340 0.000 0.000 0.322 74 Q C -1.630 174.268 176.000 -0.169 0.000 0.923 74 Q CA -1.174 54.623 55.803 -0.011 0.000 0.767 74 Q CB 1.526 30.197 28.738 -0.111 0.000 1.469 74 Q HN -0.026 nan 8.270 nan 0.000 0.496 75 V N 2.339 122.114 119.914 -0.232 0.000 2.408 75 V HA 0.095 4.215 4.120 0.000 0.000 0.267 75 V C 0.524 176.514 176.094 -0.174 0.000 1.047 75 V CA -0.090 62.103 62.300 -0.178 0.000 0.937 75 V CB 0.419 32.105 31.823 -0.227 0.000 0.999 75 V HN 0.741 nan 8.190 nan 0.000 0.472 76 H N 3.163 122.279 119.070 0.077 0.000 2.547 76 H HA 0.268 4.824 4.556 0.000 0.000 0.272 76 H C 1.381 176.772 175.328 0.105 0.000 0.971 76 H CA 0.654 56.763 56.048 0.102 0.000 1.245 76 H CB 0.540 30.378 29.762 0.127 0.000 1.440 76 H HN 0.680 nan 8.280 nan 0.000 0.540 77 A N 1.664 124.595 122.820 0.183 0.000 2.567 77 A HA -0.068 4.252 4.320 0.000 0.000 0.240 77 A C 1.556 179.174 177.584 0.057 0.000 1.053 77 A CA 0.053 52.153 52.037 0.106 0.000 0.755 77 A CB 0.433 19.433 19.000 -0.000 0.000 0.978 77 A HN 0.286 nan 8.150 nan 0.000 0.507 78 Q N 1.591 121.417 119.800 0.042 0.000 2.172 78 Q HA 0.234 4.574 4.340 0.000 0.000 0.200 78 Q C 0.697 176.682 176.000 -0.024 0.000 0.964 78 Q CA 1.749 57.555 55.803 0.006 0.000 0.855 78 Q CB 0.034 28.758 28.738 -0.024 0.000 0.918 78 Q HN 1.134 nan 8.270 nan 0.000 0.444 79 G N -0.903 107.873 108.800 -0.039 0.000 2.601 79 G HA2 0.477 4.437 3.960 0.000 0.000 0.291 79 G HA3 0.477 4.437 3.960 0.000 0.000 0.291 79 G C -2.387 172.473 174.900 -0.068 0.000 1.456 79 G CA -0.517 44.552 45.100 -0.051 0.000 0.804 79 G HN 0.149 nan 8.290 nan 0.000 0.499 80 L N 0.293 121.477 121.223 -0.066 0.000 2.381 80 L HA 0.883 5.223 4.340 0.000 0.000 0.268 80 L C -1.110 175.706 176.870 -0.090 0.000 0.997 80 L CA -0.859 53.933 54.840 -0.081 0.000 0.818 80 L CB 2.359 44.384 42.059 -0.057 0.000 1.310 80 L HN 0.463 nan 8.230 nan 0.000 0.416 81 V N 6.214 126.061 119.914 -0.111 0.000 2.525 81 V HA 0.603 4.723 4.120 0.000 0.000 0.299 81 V C -0.219 175.797 176.094 -0.130 0.000 1.034 81 V CA -0.360 61.862 62.300 -0.129 0.000 0.863 81 V CB 1.456 33.178 31.823 -0.169 0.000 0.999 81 V HN 0.813 nan 8.190 nan 0.000 0.423 82 I N 1.809 122.303 120.570 -0.127 0.000 3.191 82 I HA 0.713 4.883 4.170 0.000 0.000 0.313 82 I C 0.579 176.609 176.117 -0.145 0.000 1.193 82 I CA -1.004 60.213 61.300 -0.139 0.000 0.968 82 I CB 2.531 40.445 38.000 -0.143 0.000 1.262 82 I HN 0.438 nan 8.210 nan 0.000 0.456 83 R N 1.530 121.922 120.500 -0.180 0.000 2.090 83 R HA 0.251 4.591 4.340 0.000 0.000 0.219 83 R C -0.456 175.729 176.300 -0.192 0.000 1.100 83 R CA 1.478 57.465 56.100 -0.189 0.000 0.991 83 R CB -0.051 30.104 30.300 -0.242 0.000 0.893 83 R HN 0.888 nan 8.270 nan 0.000 0.443 84 D N -0.960 119.299 120.400 -0.234 0.000 2.964 84 D HA 0.248 4.888 4.640 0.000 0.000 0.234 84 D C -1.958 174.286 176.300 -0.094 0.000 1.223 84 D CA -0.625 53.271 54.000 -0.174 0.000 0.889 84 D CB 1.307 41.940 40.800 -0.279 0.000 1.609 84 D HN 0.032 nan 8.370 nan 0.000 0.523 85 L N 5.448 126.644 121.223 -0.045 0.000 2.262 85 L HA 0.588 4.928 4.340 0.000 0.000 0.288 85 L C -2.297 174.584 176.870 0.019 0.000 1.035 85 L CA -1.588 53.233 54.840 -0.032 0.000 0.820 85 L CB 0.813 42.848 42.059 -0.040 0.000 1.204 85 L HN 0.282 nan 8.230 nan 0.000 0.424 86 P HA -0.023 nan 4.420 nan 0.000 0.270 86 P C 0.737 178.043 177.300 0.010 0.000 1.223 86 P CA -0.420 62.702 63.100 0.036 0.000 0.785 86 P CB 0.784 32.481 31.700 -0.004 0.000 0.923 87 L N 0.831 122.057 121.223 0.005 0.000 2.079 87 L HA -0.032 4.308 4.340 0.000 0.000 0.210 87 L C 1.394 178.268 176.870 0.007 0.000 1.081 87 L CA 1.667 56.510 54.840 0.005 0.000 0.752 87 L CB -1.166 40.895 42.059 0.003 0.000 0.896 87 L HN 0.510 nan 8.230 nan 0.000 0.433 88 I N -5.464 115.108 120.570 0.004 0.000 3.191 88 I HA 0.725 4.895 4.170 0.000 0.000 0.313 88 I C -0.535 175.591 176.117 0.015 0.000 1.193 88 I CA -1.223 60.084 61.300 0.012 0.000 0.968 88 I CB 1.912 39.920 38.000 0.014 0.000 1.262 88 I HN -0.237 nan 8.210 nan 0.000 0.456 89 A N 1.692 124.527 122.820 0.025 0.000 2.303 89 A HA 0.739 5.059 4.320 0.000 0.000 0.317 89 A C -0.139 177.467 177.584 0.036 0.000 1.149 89 A CA -0.440 51.618 52.037 0.035 0.000 0.822 89 A CB 1.108 20.131 19.000 0.039 0.000 1.131 89 A HN 0.753 nan 8.150 nan 0.000 0.493 90 S N 2.371 118.097 115.700 0.043 0.000 2.312 90 S HA 0.449 4.919 4.470 0.000 0.000 0.173 90 S C -1.112 173.528 174.600 0.066 0.000 1.488 90 S CA -0.674 57.556 58.200 0.049 0.000 1.239 90 S CB -0.418 62.806 63.200 0.040 0.000 1.215 90 S HN 0.862 nan 8.310 nan 0.000 0.438 91 N N 2.734 121.475 118.700 0.067 0.000 2.647 91 N HA 0.121 4.861 4.740 0.000 0.000 0.259 91 N C 0.599 176.155 175.510 0.075 0.000 1.098 91 N CA -0.586 52.516 53.050 0.087 0.000 0.984 91 N CB 0.808 39.300 38.487 0.009 0.000 1.683 91 N HN 0.407 nan 8.380 nan 0.000 0.501 92 F N 3.206 123.178 119.950 0.037 0.000 2.192 92 F HA -0.031 4.496 4.527 0.000 0.000 0.301 92 F C 1.623 177.452 175.800 0.049 0.000 1.079 92 F CA 0.925 58.950 58.000 0.042 0.000 1.303 92 F CB -0.076 38.952 39.000 0.046 0.000 1.024 92 F HN 0.370 nan 8.300 nan 0.000 0.494 93 R N 0.615 120.662 120.500 -0.754 0.000 2.240 93 R HA -0.008 4.332 4.340 0.000 0.000 0.203 93 R C 0.382 176.527 176.300 -0.258 0.000 1.011 93 R CA 0.396 56.119 56.100 -0.628 0.000 1.007 93 R CB -0.719 29.122 30.300 -0.765 0.000 0.911 93 R HN 0.325 nan 8.270 nan 0.000 0.468 94 N N 1.093 119.694 118.700 -0.164 0.000 2.492 94 N HA -0.065 4.676 4.740 0.000 0.000 0.260 94 N C 0.683 176.171 175.510 -0.038 0.000 1.215 94 N CA 0.619 53.618 53.050 -0.085 0.000 0.923 94 N CB 1.041 39.507 38.487 -0.035 0.000 1.092 94 N HN 0.045 nan 8.380 nan 0.000 0.448 95 T N -0.457 114.082 114.554 -0.025 0.000 3.004 95 T HA 0.248 4.598 4.350 0.000 0.000 0.266 95 T C 0.010 174.733 174.700 0.037 0.000 0.986 95 T CA -0.399 61.709 62.100 0.013 0.000 0.902 95 T CB -0.173 68.709 68.868 0.023 0.000 1.118 95 T HN 0.625 nan 8.240 nan 0.000 0.522 96 E N 1.900 122.120 120.200 0.034 0.000 2.481 96 E HA 0.179 4.529 4.350 0.000 0.000 0.301 96 E C -1.705 174.932 176.600 0.062 0.000 0.948 96 E CA -0.736 55.706 56.400 0.069 0.000 0.804 96 E CB 1.331 31.112 29.700 0.134 0.000 1.265 96 E HN 0.414 nan 8.360 nan 0.000 0.406 97 D N 4.234 124.675 120.400 0.069 0.000 2.423 97 D HA -0.050 4.591 4.640 0.000 0.000 0.238 97 D C 1.192 177.550 176.300 0.098 0.000 1.142 97 D CA -0.414 53.625 54.000 0.065 0.000 0.884 97 D CB 1.470 42.301 40.800 0.051 0.000 1.199 97 D HN 0.429 nan 8.370 nan 0.000 0.438 98 L N 2.951 124.220 121.223 0.077 0.000 1.997 98 L HA -0.268 4.072 4.340 0.000 0.000 0.216 98 L C 2.611 179.562 176.870 0.134 0.000 1.074 98 L CA 2.416 57.316 54.840 0.100 0.000 0.763 98 L CB -1.221 40.843 42.059 0.009 0.000 0.890 98 L HN 0.692 nan 8.230 nan 0.000 0.434 99 S N -1.509 114.236 115.700 0.075 0.000 2.374 99 S HA -0.232 4.238 4.470 0.000 0.000 0.227 99 S C 2.103 176.758 174.600 0.091 0.000 1.037 99 S CA 1.802 60.042 58.200 0.065 0.000 1.024 99 S CB -0.446 62.775 63.200 0.036 0.000 0.861 99 S HN 0.681 nan 8.310 nan 0.000 0.456 100 S N -0.099 115.663 115.700 0.104 0.000 2.356 100 S HA -0.104 4.366 4.470 0.000 0.000 0.223 100 S C 1.554 176.252 174.600 0.162 0.000 1.032 100 S CA 1.447 59.712 58.200 0.109 0.000 1.005 100 S CB -0.734 62.525 63.200 0.098 0.000 0.867 100 S HN 0.735 nan 8.310 nan 0.000 0.449 101 Y N 2.368 122.713 120.300 0.074 0.000 2.165 101 Y HA -0.143 4.407 4.550 0.000 0.000 0.286 101 Y C 1.924 177.913 175.900 0.149 0.000 1.155 101 Y CA 1.294 59.470 58.100 0.126 0.000 1.164 101 Y CB -0.469 38.053 38.460 0.103 0.000 0.978 101 Y HN 0.144 nan 8.280 nan 0.000 0.513 102 L N -0.153 121.183 121.223 0.188 0.000 2.012 102 L HA -0.277 4.063 4.340 0.000 0.000 0.210 102 L C 2.467 179.351 176.870 0.023 0.000 1.073 102 L CA 1.928 56.816 54.840 0.079 0.000 0.748 102 L CB -0.576 41.533 42.059 0.083 0.000 0.891 102 L HN 0.137 nan 8.230 nan 0.000 0.431 103 K N -0.262 120.156 120.400 0.030 0.000 2.057 103 K HA -0.211 4.109 4.320 0.000 0.000 0.207 103 K C 2.239 178.821 176.600 -0.030 0.000 1.049 103 K CA 1.270 57.560 56.287 0.004 0.000 0.931 103 K CB -0.180 32.328 32.500 0.013 0.000 0.714 103 K HN 0.163 nan 8.250 nan 0.000 0.440 104 R N 0.349 120.823 120.500 -0.044 0.000 2.105 104 R HA -0.172 4.168 4.340 0.000 0.000 0.239 104 R C 1.279 177.433 176.300 -0.243 0.000 1.135 104 R CA 1.609 57.633 56.100 -0.126 0.000 0.967 104 R CB -0.171 30.058 30.300 -0.117 0.000 0.861 104 R HN 0.403 nan 8.270 nan 0.000 0.442 105 H N 0.214 119.136 119.070 -0.247 0.000 2.526 105 H HA 0.104 4.660 4.556 0.000 0.000 0.274 105 H C 0.020 175.261 175.328 -0.146 0.000 0.999 105 H CA 0.042 55.944 56.048 -0.243 0.000 1.157 105 H CB 0.083 29.616 29.762 -0.381 0.000 1.407 105 H HN 0.352 nan 8.280 nan 0.000 0.568 106 N N 1.121 119.801 118.700 -0.033 0.000 2.740 106 N HA -0.168 4.573 4.740 0.000 0.000 0.248 106 N C -0.602 174.903 175.510 -0.008 0.000 1.062 106 N CA 0.282 53.317 53.050 -0.024 0.000 0.704 106 N CB -0.822 37.644 38.487 -0.035 0.000 0.968 106 N HN 0.271 nan 8.380 nan 0.000 0.547 107 I N 0.908 121.478 120.570 -0.000 0.000 2.428 107 I HA 0.263 4.433 4.170 0.000 0.000 0.296 107 I C 1.077 177.191 176.117 -0.005 0.000 0.985 107 I CA -0.532 60.767 61.300 -0.001 0.000 1.260 107 I CB 1.511 39.512 38.000 0.002 0.000 1.389 107 I HN -0.264 nan 8.210 nan 0.000 0.484 108 V N 5.310 125.217 119.914 -0.012 0.000 2.465 108 V HA 0.703 4.823 4.120 0.000 0.000 0.279 108 V C 0.411 176.491 176.094 -0.022 0.000 1.045 108 V CA -0.262 62.029 62.300 -0.015 0.000 0.938 108 V CB 1.165 32.977 31.823 -0.018 0.000 0.986 108 V HN 0.961 nan 8.190 nan 0.000 0.467 109 A N 5.741 128.548 122.820 -0.021 0.000 2.594 109 A HA 0.874 5.194 4.320 0.000 0.000 0.295 109 A C -1.251 176.313 177.584 -0.033 0.000 1.071 109 A CA -0.481 51.537 52.037 -0.032 0.000 0.685 109 A CB 1.643 20.629 19.000 -0.024 0.000 1.285 109 A HN 0.812 nan 8.150 nan 0.000 0.405 110 I N 0.647 121.188 120.570 -0.048 0.000 2.689 110 I HA 0.827 4.997 4.170 0.000 0.000 0.299 110 I C -0.160 175.924 176.117 -0.056 0.000 1.059 110 I CA -0.716 60.558 61.300 -0.043 0.000 1.055 110 I CB 2.012 39.987 38.000 -0.042 0.000 1.243 110 I HN 1.027 nan 8.210 nan 0.000 0.425 111 A N 3.671 126.464 122.820 -0.044 0.000 2.437 111 A HA 0.684 5.004 4.320 0.000 0.000 0.292 111 A C -0.696 176.863 177.584 -0.042 0.000 1.173 111 A CA -0.229 51.774 52.037 -0.056 0.000 0.785 111 A CB 0.991 19.959 19.000 -0.053 0.000 1.351 111 A HN 0.822 nan 8.150 nan 0.000 0.431 112 D N -1.465 118.901 120.400 -0.056 0.000 2.835 112 D HA -0.159 4.481 4.640 0.000 0.000 0.230 112 D C -0.218 176.072 176.300 -0.017 0.000 1.130 112 D CA 1.783 55.759 54.000 -0.040 0.000 0.738 112 D CB -2.021 38.769 40.800 -0.018 0.000 1.090 112 D HN 0.904 nan 8.370 nan 0.000 0.433 113 I N -3.724 116.829 120.570 -0.028 0.000 3.067 113 I HA 0.534 4.704 4.170 0.000 0.000 0.312 113 I C 0.225 176.340 176.117 -0.004 0.000 1.073 113 I CA -0.940 60.374 61.300 0.023 0.000 1.016 113 I CB 1.333 39.370 38.000 0.062 0.000 1.227 113 I HN -0.293 nan 8.210 nan 0.000 0.456 114 D N 2.371 122.815 120.400 0.073 0.000 2.498 114 D HA 0.053 4.693 4.640 0.000 0.000 0.229 114 D C 1.298 177.590 176.300 -0.013 0.000 1.188 114 D CA 0.430 54.455 54.000 0.040 0.000 1.028 114 D CB 0.430 41.284 40.800 0.090 0.000 1.087 114 D HN 0.816 nan 8.370 nan 0.000 0.510 115 T N 0.605 115.095 114.554 -0.108 0.000 2.881 115 T HA -0.219 4.131 4.350 0.000 0.000 0.270 115 T C 1.882 176.481 174.700 -0.170 0.000 1.068 115 T CA 0.783 62.776 62.100 -0.177 0.000 1.131 115 T CB 0.027 68.793 68.868 -0.170 0.000 0.871 115 T HN 0.332 nan 8.240 nan 0.000 0.479 116 R N 1.641 122.064 120.500 -0.129 0.000 2.075 116 R HA -0.044 4.296 4.340 0.000 0.000 0.232 116 R C 2.613 178.835 176.300 -0.129 0.000 1.126 116 R CA 1.617 57.632 56.100 -0.142 0.000 0.963 116 R CB -0.274 29.958 30.300 -0.113 0.000 0.858 116 R HN 0.545 nan 8.270 nan 0.000 0.435 117 K N 0.365 120.738 120.400 -0.045 0.000 2.057 117 K HA -0.171 4.149 4.320 0.000 0.000 0.207 117 K C 2.024 178.647 176.600 0.037 0.000 1.049 117 K CA 1.452 57.754 56.287 0.025 0.000 0.931 117 K CB -0.192 32.382 32.500 0.123 0.000 0.714 117 K HN 0.231 nan 8.250 nan 0.000 0.440 118 L N 1.414 122.621 121.223 -0.027 0.000 2.093 118 L HA -0.066 4.274 4.340 0.000 0.000 0.208 118 L C 1.895 178.645 176.870 -0.199 0.000 1.085 118 L CA 1.923 56.660 54.840 -0.172 0.000 0.755 118 L CB -0.771 40.924 42.059 -0.607 0.000 0.904 118 L HN 0.159 nan 8.230 nan 0.000 0.435 119 T N -0.313 114.063 114.554 -0.296 0.000 2.737 119 T HA -0.140 4.210 4.350 0.000 0.000 0.265 119 T C 2.002 176.374 174.700 -0.547 0.000 1.038 119 T CA 1.574 63.338 62.100 -0.561 0.000 1.144 119 T CB -0.178 68.263 68.868 -0.712 0.000 0.866 119 T HN 0.350 nan 8.240 nan 0.000 0.434 120 R N 0.265 120.557 120.500 -0.346 0.000 2.096 120 R HA -0.012 4.328 4.340 0.000 0.000 0.235 120 R C 2.371 178.575 176.300 -0.160 0.000 1.127 120 R CA 0.909 56.858 56.100 -0.253 0.000 0.968 120 R CB -0.540 29.666 30.300 -0.158 0.000 0.861 120 R HN 0.234 nan 8.270 nan 0.000 0.440 121 L N 1.091 122.257 121.223 -0.094 0.000 2.017 121 L HA -0.144 4.196 4.340 0.000 0.000 0.208 121 L C 1.938 178.802 176.870 -0.011 0.000 1.073 121 L CA 1.670 56.500 54.840 -0.016 0.000 0.745 121 L CB -0.376 41.722 42.059 0.064 0.000 0.894 121 L HN 0.114 nan 8.230 nan 0.000 0.432 122 L N -0.640 120.568 121.223 -0.024 0.000 2.046 122 L HA -0.200 4.140 4.340 0.000 0.000 0.208 122 L C 2.825 179.711 176.870 0.027 0.000 1.077 122 L CA 1.689 56.564 54.840 0.059 0.000 0.747 122 L CB -0.679 41.489 42.059 0.182 0.000 0.896 122 L HN 0.349 nan 8.230 nan 0.000 0.432 123 R N 0.164 120.549 120.500 -0.191 0.000 2.073 123 R HA -0.169 4.171 4.340 0.000 0.000 0.234 123 R C 2.153 178.446 176.300 -0.011 0.000 1.134 123 R CA 1.485 57.339 56.100 -0.411 0.000 0.952 123 R CB -0.070 29.910 30.300 -0.533 0.000 0.850 123 R HN 0.269 nan 8.270 nan 0.000 0.433 124 E N 0.701 120.885 120.200 -0.026 0.000 2.072 124 E HA -0.120 4.230 4.350 0.000 0.000 0.190 124 E C 1.449 178.090 176.600 0.069 0.000 0.982 124 E CA 1.342 57.761 56.400 0.031 0.000 0.803 124 E CB 0.119 29.818 29.700 -0.001 0.000 0.755 124 E HN 0.352 nan 8.360 nan 0.000 0.453 125 K N -0.531 119.909 120.400 0.067 0.000 2.358 125 K HA 0.262 4.582 4.320 0.000 0.000 0.200 125 K C 0.342 177.005 176.600 0.105 0.000 1.030 125 K CA 0.394 56.726 56.287 0.075 0.000 1.097 125 K CB 1.326 33.858 32.500 0.054 0.000 0.862 125 K HN 0.172 nan 8.250 nan 0.000 0.534 126 G N 1.292 110.188 108.800 0.161 0.000 2.781 126 G HA2 -0.123 3.837 3.960 0.000 0.000 0.683 126 G HA3 -0.123 3.837 3.960 0.000 0.000 0.683 126 G C -0.230 174.762 174.900 0.155 0.000 1.390 126 G CA -0.786 44.432 45.100 0.197 0.000 0.850 126 G HN 0.306 nan 8.290 nan 0.000 0.557 127 A N 0.427 123.340 122.820 0.155 0.000 2.586 127 A HA 0.487 4.807 4.320 0.000 0.000 0.231 127 A C 0.722 178.357 177.584 0.085 0.000 1.055 127 A CA 1.527 53.631 52.037 0.113 0.000 0.756 127 A CB 0.199 19.247 19.000 0.080 0.000 0.988 127 A HN 0.987 nan 8.150 nan 0.000 0.509 128 Q N 0.604 120.450 119.800 0.077 0.000 2.379 128 Q HA 0.270 4.610 4.340 0.000 0.000 0.278 128 Q C -1.200 174.842 176.000 0.070 0.000 1.068 128 Q CA -1.062 54.786 55.803 0.075 0.000 0.816 128 Q CB 1.861 30.640 28.738 0.069 0.000 1.387 128 Q HN 0.855 nan 8.270 nan 0.000 0.413 129 N N -0.011 118.748 118.700 0.098 0.000 2.483 129 N HA 0.635 5.375 4.740 0.000 0.000 0.269 129 N C -0.323 175.198 175.510 0.018 0.000 1.209 129 N CA 0.107 53.207 53.050 0.083 0.000 0.969 129 N CB 1.479 40.119 38.487 0.256 0.000 1.173 129 N HN 0.750 nan 8.380 nan 0.000 0.475 130 G N -1.377 107.383 108.800 -0.066 0.000 2.687 130 G HA2 0.527 4.487 3.960 0.000 0.000 0.291 130 G HA3 0.527 4.487 3.960 0.000 0.000 0.291 130 G C -1.717 173.132 174.900 -0.085 0.000 1.420 130 G CA -0.369 44.703 45.100 -0.047 0.000 0.796 130 G HN 0.663 nan 8.290 nan 0.000 0.485 131 C N 0.349 119.621 119.300 -0.048 0.000 2.642 131 C HA 0.742 5.203 4.460 0.000 0.000 0.344 131 C C -0.755 174.213 174.990 -0.036 0.000 1.110 131 C CA -0.723 58.266 59.018 -0.050 0.000 1.298 131 C CB -0.340 27.386 27.740 -0.022 0.000 1.827 131 C HN 0.604 nan 8.230 nan 0.000 0.467 132 I N 6.247 126.790 120.570 -0.045 0.000 2.359 132 I HA 0.509 4.679 4.170 0.000 0.000 0.294 132 I C -0.229 175.875 176.117 -0.021 0.000 0.987 132 I CA -0.356 60.923 61.300 -0.035 0.000 1.225 132 I CB 1.377 39.350 38.000 -0.044 0.000 1.366 132 I HN 0.501 nan 8.210 nan 0.000 0.466 133 I N 5.629 126.192 120.570 -0.010 0.000 2.410 133 I HA 0.511 4.681 4.170 0.000 0.000 0.286 133 I C -0.204 175.915 176.117 0.004 0.000 1.009 133 I CA -0.456 60.844 61.300 -0.001 0.000 1.111 133 I CB 1.779 39.783 38.000 0.008 0.000 1.262 133 I HN 0.610 nan 8.210 nan 0.000 0.443 134 A N 4.971 127.793 122.820 0.002 0.000 2.318 134 A HA 0.965 5.285 4.320 0.000 0.000 0.317 134 A C -0.034 177.554 177.584 0.008 0.000 1.159 134 A CA -0.308 51.732 52.037 0.005 0.000 0.799 134 A CB 1.304 20.304 19.000 -0.000 0.000 1.194 134 A HN 0.899 nan 8.150 nan 0.000 0.479 135 G N 0.535 109.342 108.800 0.012 0.000 2.340 135 G HA2 0.373 4.334 3.960 0.000 0.000 0.299 135 G HA3 0.373 4.334 3.960 0.000 0.000 0.299 135 G C -0.297 174.611 174.900 0.013 0.000 1.291 135 G CA -0.082 45.025 45.100 0.011 0.000 0.841 135 G HN 0.340 nan 8.290 nan 0.000 0.500 136 D N -0.089 120.317 120.400 0.011 0.000 2.087 136 D HA -0.062 4.578 4.640 0.000 0.000 0.192 136 D C 0.648 176.956 176.300 0.013 0.000 0.993 136 D CA 1.353 55.359 54.000 0.010 0.000 0.828 136 D CB 0.125 40.930 40.800 0.007 0.000 0.968 136 D HN 0.310 nan 8.370 nan 0.000 0.448 137 N N 0.614 119.323 118.700 0.014 0.000 2.804 137 N HA 0.223 4.964 4.740 0.000 0.000 0.251 137 N C -2.675 172.849 175.510 0.024 0.000 1.250 137 N CA -0.892 52.168 53.050 0.017 0.000 0.820 137 N CB 1.956 40.450 38.487 0.011 0.000 1.156 137 N HN -0.083 nan 8.380 nan 0.000 0.512 138 P HA -0.015 nan 4.420 nan 0.000 0.262 138 P C -0.639 176.687 177.300 0.044 0.000 1.199 138 P CA 0.071 63.195 63.100 0.039 0.000 0.763 138 P CB 0.524 32.252 31.700 0.047 0.000 0.790 139 D N 2.735 123.155 120.400 0.032 0.000 2.374 139 D HA 0.253 4.893 4.640 0.000 0.000 0.240 139 D C 1.245 177.565 176.300 0.035 0.000 1.229 139 D CA -0.241 53.777 54.000 0.031 0.000 0.895 139 D CB 0.681 41.495 40.800 0.022 0.000 1.046 139 D HN 0.276 nan 8.370 nan 0.000 0.498 140 A N 4.098 126.946 122.820 0.046 0.000 1.940 140 A HA -0.108 4.213 4.320 0.000 0.000 0.219 140 A C 2.119 179.721 177.584 0.030 0.000 1.176 140 A CA 1.869 53.934 52.037 0.046 0.000 0.631 140 A CB -0.591 18.452 19.000 0.071 0.000 0.814 140 A HN 0.638 nan 8.150 nan 0.000 0.446 141 A N -0.560 122.277 122.820 0.027 0.000 1.930 141 A HA 0.018 4.338 4.320 0.000 0.000 0.217 141 A C 2.124 179.721 177.584 0.022 0.000 1.175 141 A CA 1.659 53.710 52.037 0.022 0.000 0.627 141 A CB -0.521 18.490 19.000 0.019 0.000 0.815 141 A HN 0.856 nan 8.150 nan 0.000 0.443 142 L N -0.624 120.612 121.223 0.022 0.000 2.156 142 L HA 0.123 4.463 4.340 0.000 0.000 0.208 142 L C 2.473 179.356 176.870 0.023 0.000 1.095 142 L CA 1.998 56.851 54.840 0.022 0.000 0.770 142 L CB -0.618 41.453 42.059 0.020 0.000 0.914 142 L HN 0.270 nan 8.230 nan 0.000 0.439 143 A N -0.359 122.473 122.820 0.020 0.000 1.930 143 A HA -0.154 4.166 4.320 0.000 0.000 0.217 143 A C 2.230 179.826 177.584 0.022 0.000 1.175 143 A CA 1.734 53.781 52.037 0.017 0.000 0.627 143 A CB -0.950 18.056 19.000 0.011 0.000 0.815 143 A HN 0.494 nan 8.150 nan 0.000 0.443 144 L N -0.109 121.128 121.223 0.024 0.000 2.046 144 L HA -0.149 4.191 4.340 0.000 0.000 0.208 144 L C 2.290 179.181 176.870 0.035 0.000 1.077 144 L CA 2.703 57.560 54.840 0.028 0.000 0.747 144 L CB -0.451 41.622 42.059 0.024 0.000 0.896 144 L HN 0.484 nan 8.230 nan 0.000 0.432 145 E N -0.087 120.133 120.200 0.033 0.000 2.072 145 E HA -0.224 4.126 4.350 0.000 0.000 0.191 145 E C 2.146 178.776 176.600 0.051 0.000 0.985 145 E CA 1.622 58.045 56.400 0.039 0.000 0.801 145 E CB -0.124 29.596 29.700 0.032 0.000 0.750 145 E HN 0.455 nan 8.360 nan 0.000 0.452 146 K N -0.100 120.328 120.400 0.047 0.000 2.063 146 K HA -0.103 4.217 4.320 0.000 0.000 0.208 146 K C 2.176 178.826 176.600 0.083 0.000 1.048 146 K CA 1.194 57.517 56.287 0.060 0.000 0.928 146 K CB -0.254 32.270 32.500 0.039 0.000 0.713 146 K HN 0.207 nan 8.250 nan 0.000 0.442 147 A N 1.594 124.450 122.820 0.061 0.000 1.933 147 A HA -0.163 4.157 4.320 0.000 0.000 0.218 147 A C 2.015 179.674 177.584 0.125 0.000 1.175 147 A CA 1.265 53.347 52.037 0.075 0.000 0.628 147 A CB -0.326 18.700 19.000 0.043 0.000 0.814 147 A HN 0.219 nan 8.150 nan 0.000 0.444 148 R N -0.777 119.780 120.500 0.094 0.000 2.148 148 R HA 0.064 4.404 4.340 0.000 0.000 0.223 148 R C 2.212 178.568 176.300 0.094 0.000 1.088 148 R CA 0.939 57.091 56.100 0.087 0.000 0.985 148 R CB -0.274 30.061 30.300 0.058 0.000 0.880 148 R HN 0.490 nan 8.270 nan 0.000 0.451 149 A N 0.892 123.774 122.820 0.103 0.000 2.123 149 A HA -0.011 4.309 4.320 0.000 0.000 0.214 149 A C 0.690 178.351 177.584 0.128 0.000 1.152 149 A CA -0.269 51.823 52.037 0.092 0.000 0.728 149 A CB -0.280 18.768 19.000 0.079 0.000 0.814 149 A HN 0.279 nan 8.150 nan 0.000 0.464 150 F N 1.537 121.502 119.950 0.024 0.000 2.612 150 F HA 0.110 4.637 4.527 0.000 0.000 0.389 150 F C -1.084 174.733 175.800 0.029 0.000 1.055 150 F CA -1.427 56.590 58.000 0.028 0.000 1.232 150 F CB 0.948 39.966 39.000 0.030 0.000 1.044 150 F HN 0.086 nan 8.300 nan 0.000 0.560 151 P HA 0.074 nan 4.420 nan 0.000 0.222 151 P C 0.155 177.167 177.300 -0.480 0.000 1.147 151 P CA 1.389 64.211 63.100 -0.463 0.000 0.790 151 P CB -0.190 31.261 31.700 -0.415 0.000 0.780 152 G N -0.801 107.491 108.800 -0.848 0.000 2.692 152 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 152 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 152 G C -0.193 174.583 174.900 -0.208 0.000 1.243 152 G CA -0.673 44.264 45.100 -0.271 0.000 0.782 152 G HN 0.100 nan 8.290 nan 0.000 0.625 153 L N 1.357 122.623 121.223 0.073 0.000 2.446 153 L HA 0.204 4.544 4.340 0.000 0.000 0.219 153 L C 1.730 178.737 176.870 0.227 0.000 1.116 153 L CA 0.615 55.558 54.840 0.172 0.000 0.844 153 L CB -0.780 41.450 42.059 0.284 0.000 0.970 153 L HN 0.709 nan 8.230 nan 0.000 0.457 154 N N -0.086 118.726 118.700 0.186 0.000 2.440 154 N HA 0.168 4.908 4.740 0.000 0.000 0.265 154 N C 1.131 176.712 175.510 0.118 0.000 1.239 154 N CA 0.737 53.930 53.050 0.238 0.000 0.909 154 N CB 0.240 38.800 38.487 0.122 0.000 1.066 154 N HN 0.344 nan 8.380 nan 0.000 0.474 155 G N 3.321 112.177 108.800 0.095 0.000 2.162 155 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 155 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 155 G C 0.107 174.987 174.900 -0.033 0.000 0.976 155 G CA 0.164 45.260 45.100 -0.007 0.000 0.655 155 G HN 0.604 nan 8.290 nan 0.000 0.533 156 M N 1.673 121.264 119.600 -0.015 0.000 2.080 156 M HA 0.381 4.861 4.480 0.000 0.000 0.350 156 M C -0.609 175.670 176.300 -0.036 0.000 1.173 156 M CA -0.687 54.601 55.300 -0.019 0.000 1.052 156 M CB 0.734 33.334 32.600 0.001 0.000 1.577 156 M HN 0.065 nan 8.290 nan 0.000 0.455 157 D N 5.673 126.058 120.400 -0.025 0.000 2.374 157 D HA 0.142 4.782 4.640 0.000 0.000 0.240 157 D C 0.318 176.637 176.300 0.033 0.000 1.229 157 D CA 0.137 54.130 54.000 -0.011 0.000 0.895 157 D CB 0.417 41.240 40.800 0.039 0.000 1.046 157 D HN 0.744 nan 8.370 nan 0.000 0.498 158 L N 2.894 124.133 121.223 0.027 0.000 2.590 158 L HA 0.191 4.531 4.340 0.000 0.000 0.227 158 L C 2.333 179.250 176.870 0.078 0.000 1.099 158 L CA 0.041 54.919 54.840 0.063 0.000 0.872 158 L CB 0.082 42.186 42.059 0.076 0.000 1.088 158 L HN 0.363 nan 8.230 nan 0.000 0.479 159 A N 1.645 124.514 122.820 0.082 0.000 1.933 159 A HA -0.219 4.101 4.320 0.000 0.000 0.218 159 A C 2.296 179.995 177.584 0.191 0.000 1.175 159 A CA 1.863 53.992 52.037 0.154 0.000 0.628 159 A CB -0.355 18.756 19.000 0.186 0.000 0.814 159 A HN 0.503 nan 8.150 nan 0.000 0.444 160 K N -0.729 119.778 120.400 0.179 0.000 2.439 160 K HA -0.033 4.287 4.320 0.000 0.000 0.197 160 K C 0.782 177.428 176.600 0.077 0.000 1.041 160 K CA 1.277 57.630 56.287 0.109 0.000 0.970 160 K CB 0.048 32.584 32.500 0.062 0.000 0.773 160 K HN 0.380 nan 8.250 nan 0.000 0.479 161 E N 0.973 121.227 120.200 0.091 0.000 2.364 161 E HA -0.035 4.315 4.350 0.000 0.000 0.196 161 E C 1.957 178.617 176.600 0.101 0.000 0.990 161 E CA 0.989 57.441 56.400 0.087 0.000 0.886 161 E CB 0.844 30.599 29.700 0.092 0.000 0.866 161 E HN 0.385 nan 8.360 nan 0.000 0.493 162 V N -1.821 118.154 119.914 0.102 0.000 3.621 162 V HA 0.159 4.279 4.120 0.000 0.000 0.263 162 V C 1.375 177.529 176.094 0.098 0.000 1.272 162 V CA 0.034 62.394 62.300 0.100 0.000 1.080 162 V CB 0.131 31.972 31.823 0.029 0.000 0.816 162 V HN -0.049 nan 8.190 nan 0.000 0.451 163 T N 1.675 116.291 114.554 0.102 0.000 2.791 163 T HA 0.120 4.470 4.350 0.000 0.000 0.323 163 T C 0.458 175.215 174.700 0.096 0.000 1.082 163 T CA 1.202 63.360 62.100 0.095 0.000 1.084 163 T CB 0.602 69.530 68.868 0.099 0.000 0.992 163 T HN 0.705 nan 8.240 nan 0.000 0.547 164 T N 1.625 116.245 114.554 0.111 0.000 2.913 164 T HA 0.490 4.841 4.350 0.000 0.000 0.297 164 T C 1.312 176.068 174.700 0.094 0.000 1.029 164 T CA -0.112 62.070 62.100 0.138 0.000 1.104 164 T CB 0.311 69.350 68.868 0.284 0.000 0.964 164 T HN 0.725 nan 8.240 nan 0.000 0.532 165 A N 4.132 126.999 122.820 0.078 0.000 1.841 165 A HA 0.104 4.424 4.320 0.000 0.000 0.214 165 A C 0.679 178.297 177.584 0.056 0.000 1.195 165 A CA 1.125 53.193 52.037 0.053 0.000 0.611 165 A CB -0.384 18.641 19.000 0.041 0.000 0.835 165 A HN 0.901 nan 8.150 nan 0.000 0.443 166 E N -1.089 119.160 120.200 0.082 0.000 2.256 166 E HA 0.664 5.014 4.350 0.000 0.000 0.267 166 E C -0.286 176.413 176.600 0.164 0.000 0.892 166 E CA -0.522 55.932 56.400 0.089 0.000 0.775 166 E CB 1.583 31.327 29.700 0.072 0.000 1.207 166 E HN 0.388 nan 8.360 nan 0.000 0.420 167 A N 1.679 124.569 122.820 0.116 0.000 2.387 167 A HA 0.472 4.792 4.320 0.000 0.000 0.251 167 A C -0.689 177.055 177.584 0.267 0.000 1.113 167 A CA 0.312 52.413 52.037 0.107 0.000 0.794 167 A CB -0.189 18.809 19.000 -0.003 0.000 1.069 167 A HN 0.757 nan 8.150 nan 0.000 0.506 168 Y N -3.315 117.013 120.300 0.046 0.000 2.774 168 Y HA 0.611 5.162 4.550 0.000 0.000 0.346 168 Y C -0.566 175.400 175.900 0.110 0.000 1.222 168 Y CA -0.579 57.565 58.100 0.074 0.000 1.088 168 Y CB 0.345 38.857 38.460 0.087 0.000 1.354 168 Y HN 0.622 nan 8.280 nan 0.000 0.455 169 S N 1.934 117.759 115.700 0.209 0.000 2.508 169 S HA 0.504 4.974 4.470 0.000 0.000 0.284 169 S C -1.712 173.053 174.600 0.274 0.000 1.192 169 S CA -0.447 57.848 58.200 0.158 0.000 1.070 169 S CB 0.533 63.797 63.200 0.106 0.000 1.004 169 S HN 0.718 nan 8.310 nan 0.000 0.493 170 W N 4.629 125.961 121.300 0.054 0.000 2.647 170 W HA 0.354 5.014 4.660 0.000 0.000 0.328 170 W C -0.363 176.188 176.519 0.054 0.000 1.018 170 W CA -0.662 56.730 57.345 0.080 0.000 1.245 170 W CB 1.412 30.904 29.460 0.054 0.000 1.356 170 W HN 0.774 nan 8.180 nan 0.000 0.443 171 T N 0.813 115.218 114.554 -0.249 0.000 3.337 171 T HA 0.129 4.479 4.350 0.000 0.000 0.299 171 T C -0.206 174.375 174.700 -0.198 0.000 0.998 171 T CA -0.168 61.870 62.100 -0.103 0.000 0.948 171 T CB 0.347 69.177 68.868 -0.063 0.000 1.170 171 T HN 0.483 nan 8.240 nan 0.000 0.508 172 Q N 0.887 120.408 119.800 -0.465 0.000 2.293 172 Q HA 0.636 4.976 4.340 0.000 0.000 0.261 172 Q C 0.056 176.146 176.000 0.150 0.000 0.960 172 Q CA -0.711 54.953 55.803 -0.232 0.000 0.882 172 Q CB 1.427 29.916 28.738 -0.415 0.000 1.275 172 Q HN 0.471 nan 8.270 nan 0.000 0.445 173 G N 2.024 110.885 108.800 0.101 0.000 2.557 173 G HA2 0.283 4.243 3.960 0.000 0.000 0.292 173 G HA3 0.283 4.243 3.960 0.000 0.000 0.292 173 G C -0.506 174.485 174.900 0.153 0.000 1.237 173 G CA -0.551 44.627 45.100 0.130 0.000 0.978 173 G HN 0.655 nan 8.290 nan 0.000 0.498 174 S N -0.994 114.782 115.700 0.126 0.000 2.576 174 S HA 0.118 4.588 4.470 0.000 0.000 0.272 174 S C -0.230 174.493 174.600 0.205 0.000 1.352 174 S CA -0.211 58.085 58.200 0.160 0.000 1.021 174 S CB 0.447 63.710 63.200 0.106 0.000 0.887 174 S HN 0.496 nan 8.310 nan 0.000 0.542 175 W N 2.161 123.484 121.300 0.040 0.000 2.161 175 W HA 0.450 5.110 4.660 0.000 0.000 0.344 175 W C 0.122 176.664 176.519 0.038 0.000 1.262 175 W CA -0.165 57.203 57.345 0.040 0.000 1.270 175 W CB 0.464 29.950 29.460 0.042 0.000 1.126 175 W HN 0.655 nan 8.180 nan 0.000 0.598 176 T N 3.000 117.067 114.554 -0.813 0.000 2.900 176 T HA 0.233 4.583 4.350 0.000 0.000 0.303 176 T C -0.001 173.659 174.700 -1.732 0.000 1.142 176 T CA -0.754 60.796 62.100 -0.917 0.000 1.007 176 T CB 1.476 70.100 68.868 -0.406 0.000 1.156 176 T HN 0.661 nan 8.240 nan 0.000 0.490 177 L N 1.909 122.415 121.223 -1.194 0.000 1.989 177 L HA 0.016 4.356 4.340 0.000 0.000 0.211 177 L C 2.506 179.142 176.870 -0.389 0.000 1.071 177 L CA 2.443 56.861 54.840 -0.703 0.000 0.749 177 L CB -1.394 40.580 42.059 -0.142 0.000 0.890 177 L HN 0.968 nan 8.230 nan 0.000 0.431 178 T N -0.783 113.593 114.554 -0.297 0.000 2.674 178 T HA -0.085 4.265 4.350 0.000 0.000 0.265 178 T C 1.428 176.022 174.700 -0.177 0.000 1.039 178 T CA 1.489 63.483 62.100 -0.177 0.000 1.150 178 T CB -0.719 68.067 68.868 -0.137 0.000 0.864 178 T HN 0.576 nan 8.240 nan 0.000 0.427 179 G N -0.403 108.250 108.800 -0.245 0.000 3.159 179 G HA2 0.484 4.444 3.960 0.000 0.000 0.232 179 G HA3 0.484 4.444 3.960 0.000 0.000 0.232 179 G C 0.779 175.548 174.900 -0.219 0.000 1.116 179 G CA 0.368 45.357 45.100 -0.186 0.000 0.767 179 G HN 0.820 nan 8.290 nan 0.000 0.547 180 G N 0.160 108.696 108.800 -0.439 0.000 2.601 180 G HA2 -0.243 3.718 3.960 0.000 0.000 0.252 180 G HA3 -0.243 3.718 3.960 0.000 0.000 0.252 180 G C -0.095 174.702 174.900 -0.171 0.000 1.294 180 G CA -0.269 44.622 45.100 -0.349 0.000 0.912 180 G HN 0.615 nan 8.290 nan 0.000 0.574 181 L N 3.121 124.421 121.223 0.127 0.000 2.361 181 L HA 0.344 4.684 4.340 0.000 0.000 0.278 181 L C -0.814 176.088 176.870 0.054 0.000 1.113 181 L CA -1.417 53.517 54.840 0.156 0.000 0.849 181 L CB 0.670 42.851 42.059 0.204 0.000 1.155 181 L HN 0.556 nan 8.230 nan 0.000 0.452 182 P HA 0.006 nan 4.420 nan 0.000 0.273 182 P C -0.582 176.708 177.300 -0.016 0.000 1.258 182 P CA -0.358 62.740 63.100 -0.004 0.000 0.802 182 P CB 0.640 32.338 31.700 -0.002 0.000 1.040 183 E N -0.758 119.422 120.200 -0.033 0.000 2.266 183 E HA 0.419 4.769 4.350 0.000 0.000 0.277 183 E C -0.348 176.207 176.600 -0.074 0.000 1.018 183 E CA -0.829 55.541 56.400 -0.051 0.000 0.840 183 E CB 1.223 30.897 29.700 -0.042 0.000 1.082 183 E HN 0.509 nan 8.360 nan 0.000 0.395 184 A N 4.371 127.122 122.820 -0.114 0.000 2.567 184 A HA -0.015 4.305 4.320 0.000 0.000 0.240 184 A C 0.300 177.825 177.584 -0.098 0.000 1.053 184 A CA 0.460 52.406 52.037 -0.151 0.000 0.755 184 A CB 0.079 18.951 19.000 -0.214 0.000 0.978 184 A HN 0.582 nan 8.150 nan 0.000 0.507 185 K N 1.262 121.612 120.400 -0.084 0.000 2.234 185 K HA 0.140 4.460 4.320 0.000 0.000 0.251 185 K C 0.033 176.599 176.600 -0.056 0.000 1.011 185 K CA 0.160 56.413 56.287 -0.057 0.000 0.889 185 K CB 0.307 32.784 32.500 -0.039 0.000 1.011 185 K HN 0.639 nan 8.250 nan 0.000 0.505 186 K N 1.100 121.472 120.400 -0.046 0.000 2.098 186 K HA 0.043 4.363 4.320 0.000 0.000 0.261 186 K C 0.791 177.367 176.600 -0.041 0.000 0.987 186 K CA 0.013 56.274 56.287 -0.043 0.000 0.916 186 K CB 1.036 33.512 32.500 -0.040 0.000 1.039 186 K HN 0.446 nan 8.250 nan 0.000 0.455 187 E N 0.772 120.948 120.200 -0.039 0.000 2.077 187 E HA -0.207 4.143 4.350 0.000 0.000 0.193 187 E C 0.686 177.258 176.600 -0.047 0.000 0.989 187 E CA 1.540 57.916 56.400 -0.040 0.000 0.800 187 E CB 0.096 29.768 29.700 -0.047 0.000 0.746 187 E HN 0.645 nan 8.360 nan 0.000 0.452 188 D N 0.019 120.391 120.400 -0.047 0.000 2.371 188 D HA -0.125 4.515 4.640 0.000 0.000 0.234 188 D C 0.858 177.124 176.300 -0.056 0.000 1.049 188 D CA 0.594 54.564 54.000 -0.050 0.000 0.907 188 D CB -0.109 40.665 40.800 -0.043 0.000 0.891 188 D HN 0.233 nan 8.370 nan 0.000 0.531 189 E N -0.685 119.481 120.200 -0.056 0.000 2.473 189 E HA 0.212 4.563 4.350 0.000 0.000 0.204 189 E C 0.054 176.606 176.600 -0.080 0.000 0.994 189 E CA -0.077 56.286 56.400 -0.062 0.000 0.945 189 E CB 0.690 30.360 29.700 -0.050 0.000 0.990 189 E HN 0.277 nan 8.360 nan 0.000 0.493 190 L N 2.156 123.332 121.223 -0.079 0.000 2.295 190 L HA 0.265 4.605 4.340 0.000 0.000 0.281 190 L C -1.797 174.973 176.870 -0.167 0.000 1.018 190 L CA -1.804 52.975 54.840 -0.101 0.000 0.841 190 L CB 1.118 43.162 42.059 -0.025 0.000 1.218 190 L HN -0.144 nan 8.230 nan 0.000 0.424 191 P HA -0.193 nan 4.420 nan 0.000 0.215 191 P C 0.056 177.110 177.300 -0.411 0.000 1.163 191 P CA 1.450 64.233 63.100 -0.530 0.000 0.894 191 P CB -0.036 31.054 31.700 -1.017 0.000 0.791 192 F N -1.981 117.989 119.950 0.033 0.000 2.399 192 F HA 0.410 4.937 4.527 0.000 0.000 0.328 192 F C 1.111 176.985 175.800 0.125 0.000 1.084 192 F CA -0.930 57.103 58.000 0.054 0.000 1.053 192 F CB 0.271 39.272 39.000 0.001 0.000 1.209 192 F HN -0.070 nan 8.300 nan 0.000 0.502 193 H N 1.696 120.895 119.070 0.215 0.000 2.762 193 H HA 0.599 5.156 4.556 0.000 0.000 0.310 193 H C -1.795 173.604 175.328 0.119 0.000 1.004 193 H CA -0.599 55.526 56.048 0.129 0.000 1.267 193 H CB 1.366 31.182 29.762 0.091 0.000 1.437 193 H HN 0.521 nan 8.280 nan 0.000 0.498 194 V N 6.296 126.179 119.914 -0.050 0.000 2.459 194 V HA 0.166 4.286 4.120 0.000 0.000 0.295 194 V C -0.137 175.850 176.094 -0.179 0.000 1.029 194 V CA -0.771 61.475 62.300 -0.090 0.000 0.874 194 V CB 1.845 33.741 31.823 0.121 0.000 0.985 194 V HN 0.520 nan 8.190 nan 0.000 0.438 195 V N 4.644 124.439 119.914 -0.199 0.000 2.333 195 V HA 0.607 4.727 4.120 0.000 0.000 0.274 195 V C 0.517 176.584 176.094 -0.045 0.000 1.028 195 V CA -0.419 61.777 62.300 -0.173 0.000 0.851 195 V CB 1.359 33.046 31.823 -0.226 0.000 1.000 195 V HN 0.955 nan 8.190 nan 0.000 0.456 196 A N 5.388 128.187 122.820 -0.035 0.000 2.253 196 A HA 0.645 4.965 4.320 0.000 0.000 0.316 196 A C -0.772 176.728 177.584 -0.140 0.000 1.327 196 A CA -0.374 51.708 52.037 0.074 0.000 0.917 196 A CB -0.002 19.066 19.000 0.112 0.000 1.162 196 A HN 0.711 nan 8.150 nan 0.000 0.535 197 Y N 1.690 121.799 120.300 -0.317 0.000 2.402 197 Y HA 0.149 4.699 4.550 0.000 0.000 0.333 197 Y C 0.684 176.067 175.900 -0.862 0.000 1.076 197 Y CA 0.498 58.212 58.100 -0.642 0.000 1.299 197 Y CB 0.841 38.773 38.460 -0.880 0.000 1.197 197 Y HN 0.713 nan 8.280 nan 0.000 0.517 198 D N 3.914 123.999 120.400 -0.526 0.000 2.422 198 D HA 0.085 4.725 4.640 0.000 0.000 0.227 198 D C -0.534 175.602 176.300 -0.273 0.000 1.190 198 D CA 0.000 53.812 54.000 -0.315 0.000 0.905 198 D CB -0.170 40.562 40.800 -0.114 0.000 1.034 198 D HN 0.304 nan 8.370 nan 0.000 0.507 199 F N 1.398 121.370 119.950 0.037 0.000 2.641 199 F HA 0.359 4.886 4.527 0.000 0.000 0.302 199 F C 1.676 177.469 175.800 -0.011 0.000 1.098 199 F CA -0.295 57.715 58.000 0.017 0.000 1.318 199 F CB 0.355 39.326 39.000 -0.048 0.000 1.035 199 F HN 0.528 nan 8.300 nan 0.000 0.551 200 G N 0.559 109.422 108.800 0.105 0.000 2.610 200 G HA2 0.161 4.121 3.960 0.000 0.000 0.136 200 G HA3 0.161 4.121 3.960 0.000 0.000 0.136 200 G C -0.035 174.869 174.900 0.006 0.000 1.070 200 G CA -0.589 44.520 45.100 0.015 0.000 0.812 200 G HN 0.512 nan 8.290 nan 0.000 0.495 201 A N 0.359 123.190 122.820 0.018 0.000 2.477 201 A HA 0.610 4.931 4.320 0.000 0.000 0.246 201 A C 0.711 178.296 177.584 0.002 0.000 1.078 201 A CA 0.419 52.469 52.037 0.022 0.000 0.770 201 A CB 0.428 19.433 19.000 0.009 0.000 1.011 201 A HN 0.484 nan 8.150 nan 0.000 0.494 202 K N 1.498 121.910 120.400 0.021 0.000 2.234 202 K HA 0.211 4.532 4.320 0.000 0.000 0.282 202 K C 0.957 177.512 176.600 -0.076 0.000 1.039 202 K CA -0.401 55.894 56.287 0.014 0.000 0.928 202 K CB 0.976 33.522 32.500 0.076 0.000 1.039 202 K HN 0.734 nan 8.250 nan 0.000 0.470 203 R N 1.454 121.894 120.500 -0.100 0.000 2.133 203 R HA -0.252 4.088 4.340 0.000 0.000 0.247 203 R C 1.576 177.779 176.300 -0.161 0.000 1.151 203 R CA 1.780 57.748 56.100 -0.220 0.000 0.971 203 R CB -0.233 30.048 30.300 -0.031 0.000 0.866 203 R HN 0.531 nan 8.270 nan 0.000 0.447 204 N N 0.364 119.035 118.700 -0.047 0.000 2.244 204 N HA -0.060 4.680 4.740 0.000 0.000 0.183 204 N C 1.490 176.960 175.510 -0.067 0.000 1.016 204 N CA 0.916 53.953 53.050 -0.022 0.000 0.866 204 N CB 0.033 38.529 38.487 0.015 0.000 0.980 204 N HN 0.158 nan 8.380 nan 0.000 0.430 205 I N 0.297 120.835 120.570 -0.054 0.000 2.127 205 I HA -0.293 3.877 4.170 0.000 0.000 0.241 205 I C 1.831 177.814 176.117 -0.224 0.000 1.075 205 I CA 1.054 62.323 61.300 -0.051 0.000 1.334 205 I CB -0.555 37.425 38.000 -0.032 0.000 1.040 205 I HN 0.190 nan 8.210 nan 0.000 0.405 206 L N 0.176 121.190 121.223 -0.348 0.000 2.046 206 L HA -0.197 4.143 4.340 0.000 0.000 0.208 206 L C 2.781 179.530 176.870 -0.201 0.000 1.077 206 L CA 1.463 56.006 54.840 -0.494 0.000 0.747 206 L CB -0.766 40.550 42.059 -1.238 0.000 0.896 206 L HN 0.181 nan 8.230 nan 0.000 0.432 207 R N -0.173 120.287 120.500 -0.066 0.000 2.081 207 R HA -0.110 4.230 4.340 0.000 0.000 0.235 207 R C 2.374 178.679 176.300 0.008 0.000 1.131 207 R CA 1.459 57.666 56.100 0.177 0.000 0.960 207 R CB -0.286 30.133 30.300 0.198 0.000 0.856 207 R HN 0.310 nan 8.270 nan 0.000 0.436 208 M N 0.207 119.707 119.600 -0.165 0.000 2.229 208 M HA -0.147 4.333 4.480 0.000 0.000 0.264 208 M C 2.041 178.107 176.300 -0.391 0.000 1.063 208 M CA 1.474 56.553 55.300 -0.369 0.000 1.114 208 M CB -0.162 32.035 32.600 -0.671 0.000 1.387 208 M HN 0.145 nan 8.290 nan 0.000 0.420 209 L N -0.946 120.111 121.223 -0.277 0.000 2.056 209 L HA -0.159 4.181 4.340 0.000 0.000 0.207 209 L C 2.438 179.321 176.870 0.021 0.000 1.078 209 L CA 0.711 55.502 54.840 -0.082 0.000 0.749 209 L CB -0.657 41.394 42.059 -0.014 0.000 0.901 209 L HN 0.076 nan 8.230 nan 0.000 0.433 210 V N 0.011 119.961 119.914 0.061 0.000 2.332 210 V HA -0.329 3.791 4.120 0.000 0.000 0.248 210 V C 2.092 178.221 176.094 0.058 0.000 1.055 210 V CA 1.979 64.347 62.300 0.112 0.000 1.038 210 V CB -0.511 31.431 31.823 0.198 0.000 0.651 210 V HN 0.454 nan 8.190 nan 0.000 0.450 211 D N -0.058 120.351 120.400 0.016 0.000 2.182 211 D HA -0.152 4.489 4.640 0.000 0.000 0.201 211 D C 2.257 178.561 176.300 0.007 0.000 0.986 211 D CA 1.166 55.162 54.000 -0.005 0.000 0.847 211 D CB -0.219 40.550 40.800 -0.052 0.000 0.942 211 D HN 0.472 nan 8.370 nan 0.000 0.467 212 R N -0.889 119.624 120.500 0.022 0.000 2.310 212 R HA 0.277 4.617 4.340 0.000 0.000 0.202 212 R C 1.168 177.564 176.300 0.161 0.000 0.933 212 R CA 0.588 56.738 56.100 0.083 0.000 1.054 212 R CB 0.629 30.980 30.300 0.085 0.000 0.985 212 R HN 0.129 nan 8.270 nan 0.000 0.489 213 G N 0.522 109.384 108.800 0.104 0.000 2.154 213 G HA2 -0.220 3.740 3.960 0.000 0.000 0.186 213 G HA3 -0.220 3.740 3.960 0.000 0.000 0.186 213 G C -0.035 174.923 174.900 0.097 0.000 1.000 213 G CA -0.636 44.484 45.100 0.034 0.000 0.664 213 G HN 0.299 nan 8.290 nan 0.000 0.513 214 C N 2.305 121.713 119.300 0.179 0.000 2.325 214 C HA 0.678 5.138 4.460 0.000 0.000 0.347 214 C C 1.048 176.143 174.990 0.173 0.000 1.263 214 C CA -0.927 58.217 59.018 0.211 0.000 1.806 214 C CB 0.092 27.953 27.740 0.201 0.000 2.405 214 C HN 0.631 nan 8.230 nan 0.000 0.537 215 R N 4.209 124.817 120.500 0.181 0.000 2.349 215 R HA 0.710 5.050 4.340 0.000 0.000 0.299 215 R C -1.419 175.037 176.300 0.260 0.000 1.027 215 R CA -0.262 55.945 56.100 0.178 0.000 0.958 215 R CB 0.518 30.879 30.300 0.102 0.000 1.047 215 R HN 0.733 nan 8.270 nan 0.000 0.468 216 L N 1.962 123.329 121.223 0.240 0.000 2.330 216 L HA 0.514 4.854 4.340 0.000 0.000 0.271 216 L C -0.311 176.661 176.870 0.170 0.000 1.013 216 L CA -0.968 53.997 54.840 0.209 0.000 0.816 216 L CB 2.402 44.561 42.059 0.166 0.000 1.287 216 L HN 0.686 nan 8.230 nan 0.000 0.435 217 T N 2.732 117.342 114.554 0.092 0.000 2.963 217 T HA 0.472 4.822 4.350 0.000 0.000 0.328 217 T C -0.429 174.176 174.700 -0.159 0.000 1.048 217 T CA -0.352 61.753 62.100 0.008 0.000 1.033 217 T CB 0.708 69.668 68.868 0.154 0.000 1.010 217 T HN 0.155 nan 8.240 nan 0.000 0.469 218 I N 4.786 125.143 120.570 -0.355 0.000 2.337 218 I HA 0.350 4.520 4.170 0.000 0.000 0.291 218 I C 0.723 176.607 176.117 -0.388 0.000 1.046 218 I CA -1.000 60.019 61.300 -0.468 0.000 1.324 218 I CB 0.180 37.653 38.000 -0.879 0.000 1.409 218 I HN 0.388 nan 8.210 nan 0.000 0.494 219 V N 5.685 125.390 119.914 -0.348 0.000 2.975 219 V HA 0.723 4.843 4.120 0.000 0.000 0.318 219 V C -2.640 173.298 176.094 -0.260 0.000 1.077 219 V CA -2.505 59.608 62.300 -0.311 0.000 1.000 219 V CB 1.562 33.111 31.823 -0.457 0.000 1.066 219 V HN 0.422 nan 8.190 nan 0.000 0.452 220 P HA 0.300 nan 4.420 nan 0.000 0.275 220 P C 0.792 178.085 177.300 -0.013 0.000 1.227 220 P CA 0.456 63.525 63.100 -0.052 0.000 0.781 220 P CB 1.247 32.943 31.700 -0.006 0.000 0.906 221 A N 3.890 126.763 122.820 0.089 0.000 1.944 221 A HA -0.319 4.001 4.320 0.000 0.000 0.222 221 A C 1.669 179.567 177.584 0.523 0.000 1.237 221 A CA 2.117 54.376 52.037 0.369 0.000 0.668 221 A CB -1.507 17.759 19.000 0.444 0.000 0.830 221 A HN 0.669 nan 8.150 nan 0.000 0.471 222 Q N -0.245 119.634 119.800 0.132 0.000 2.415 222 Q HA 0.096 4.436 4.340 0.000 0.000 0.206 222 Q C -0.025 176.077 176.000 0.170 0.000 0.946 222 Q CA 0.258 56.065 55.803 0.006 0.000 0.951 222 Q CB -0.141 28.389 28.738 -0.347 0.000 1.026 222 Q HN 0.548 nan 8.270 nan 0.000 0.510 223 T N 1.603 116.305 114.554 0.247 0.000 2.928 223 T HA 0.072 4.422 4.350 0.000 0.000 0.305 223 T C 0.381 175.283 174.700 0.337 0.000 1.035 223 T CA -0.165 62.047 62.100 0.186 0.000 1.145 223 T CB 0.632 69.475 68.868 -0.043 0.000 0.963 223 T HN 0.344 nan 8.240 nan 0.000 0.545 224 S N 2.361 118.181 115.700 0.201 0.000 2.576 224 S HA 0.409 4.879 4.470 0.000 0.000 0.276 224 S C 1.659 176.389 174.600 0.216 0.000 1.339 224 S CA -0.499 57.800 58.200 0.165 0.000 1.039 224 S CB 1.046 64.298 63.200 0.086 0.000 0.902 224 S HN 0.774 nan 8.310 nan 0.000 0.516 225 A N 2.032 124.892 122.820 0.067 0.000 1.940 225 A HA -0.109 4.212 4.320 0.000 0.000 0.219 225 A C 2.044 179.737 177.584 0.182 0.000 1.176 225 A CA 1.876 53.895 52.037 -0.030 0.000 0.631 225 A CB -1.120 17.526 19.000 -0.589 0.000 0.814 225 A HN 0.911 nan 8.150 nan 0.000 0.446 226 E N 0.239 120.491 120.200 0.088 0.000 2.038 226 E HA -0.186 4.164 4.350 0.000 0.000 0.195 226 E C 1.641 178.314 176.600 0.121 0.000 1.000 226 E CA 1.588 58.043 56.400 0.092 0.000 0.803 226 E CB -0.256 29.476 29.700 0.055 0.000 0.750 226 E HN 0.553 nan 8.360 nan 0.000 0.448 227 D N -0.716 119.755 120.400 0.119 0.000 2.149 227 D HA -0.118 4.522 4.640 0.000 0.000 0.198 227 D C 1.859 178.231 176.300 0.121 0.000 0.990 227 D CA 0.694 54.756 54.000 0.103 0.000 0.839 227 D CB -0.083 40.766 40.800 0.081 0.000 0.948 227 D HN 0.036 nan 8.370 nan 0.000 0.460 228 V N 0.704 120.734 119.914 0.193 0.000 2.323 228 V HA -0.159 3.961 4.120 0.000 0.000 0.244 228 V C 2.600 178.793 176.094 0.165 0.000 1.041 228 V CA 0.872 63.282 62.300 0.184 0.000 1.025 228 V CB -0.393 31.623 31.823 0.322 0.000 0.656 228 V HN 0.229 nan 8.190 nan 0.000 0.451 229 L N -0.236 121.129 121.223 0.237 0.000 2.043 229 L HA -0.262 4.078 4.340 0.000 0.000 0.212 229 L C 2.499 179.449 176.870 0.134 0.000 1.075 229 L CA 1.797 56.751 54.840 0.190 0.000 0.752 229 L CB -0.801 41.384 42.059 0.210 0.000 0.891 229 L HN 0.315 nan 8.230 nan 0.000 0.432 230 K N -0.191 120.281 120.400 0.121 0.000 2.442 230 K HA -0.132 4.188 4.320 0.000 0.000 0.199 230 K C 1.769 178.427 176.600 0.097 0.000 1.044 230 K CA 1.068 57.413 56.287 0.096 0.000 0.941 230 K CB 0.002 32.553 32.500 0.084 0.000 0.759 230 K HN 0.380 nan 8.250 nan 0.000 0.472 231 M N -0.421 119.245 119.600 0.111 0.000 2.428 231 M HA 0.051 4.531 4.480 0.000 0.000 0.239 231 M C -0.490 175.914 176.300 0.172 0.000 1.121 231 M CA -0.024 55.359 55.300 0.139 0.000 1.019 231 M CB 0.164 32.858 32.600 0.157 0.000 1.485 231 M HN -0.000 nan 8.290 nan 0.000 0.484 232 N N 1.027 119.810 118.700 0.138 0.000 2.642 232 N HA -0.101 4.639 4.740 0.000 0.000 0.269 232 N C -2.738 172.880 175.510 0.180 0.000 1.073 232 N CA 0.301 53.443 53.050 0.153 0.000 0.748 232 N CB -0.988 37.583 38.487 0.139 0.000 0.894 232 N HN 0.243 nan 8.380 nan 0.000 0.548 233 P HA 0.228 nan 4.420 nan 0.000 0.284 233 P C 0.022 177.361 177.300 0.066 0.000 1.253 233 P CA -0.295 62.787 63.100 -0.030 0.000 0.800 233 P CB 0.976 32.578 31.700 -0.163 0.000 0.961 234 D N 0.702 121.141 120.400 0.064 0.000 2.234 234 D HA 0.098 4.738 4.640 0.000 0.000 0.205 234 D C 1.057 177.326 176.300 -0.051 0.000 0.962 234 D CA 1.239 55.322 54.000 0.138 0.000 0.855 234 D CB 0.201 41.105 40.800 0.173 0.000 0.951 234 D HN 0.598 nan 8.370 nan 0.000 0.500 235 G N -0.320 108.422 108.800 -0.096 0.000 2.632 235 G HA2 0.537 4.497 3.960 0.000 0.000 0.292 235 G HA3 0.537 4.497 3.960 0.000 0.000 0.292 235 G C -1.562 173.353 174.900 0.024 0.000 1.465 235 G CA -0.733 44.329 45.100 -0.064 0.000 0.824 235 G HN -0.019 nan 8.290 nan 0.000 0.509 236 I N 0.603 121.217 120.570 0.073 0.000 2.433 236 I HA 0.530 4.700 4.170 0.000 0.000 0.292 236 I C -1.136 175.066 176.117 0.142 0.000 1.001 236 I CA -0.782 60.509 61.300 -0.015 0.000 1.119 236 I CB 2.078 39.860 38.000 -0.364 0.000 1.289 236 I HN 0.424 nan 8.210 nan 0.000 0.438 237 F N 7.264 127.197 119.950 -0.028 0.000 2.493 237 F HA 0.625 5.152 4.527 0.000 0.000 0.329 237 F C -1.284 174.446 175.800 -0.117 0.000 1.126 237 F CA -0.801 57.120 58.000 -0.131 0.000 0.937 237 F CB 1.205 40.169 39.000 -0.061 0.000 1.146 237 F HN 0.176 nan 8.300 nan 0.000 0.442 238 L N 6.290 126.698 121.223 -1.359 0.000 2.264 238 L HA 0.410 4.750 4.340 0.000 0.000 0.287 238 L C 0.554 176.738 176.870 -1.144 0.000 1.039 238 L CA -0.688 53.643 54.840 -0.848 0.000 0.829 238 L CB 0.792 42.640 42.059 -0.352 0.000 1.211 238 L HN 0.739 nan 8.230 nan 0.000 0.427 239 S N 3.210 118.549 115.700 -0.602 0.000 2.617 239 S HA 0.182 4.652 4.470 0.000 0.000 0.255 239 S C 0.227 174.824 174.600 -0.006 0.000 1.318 239 S CA -0.655 57.425 58.200 -0.199 0.000 0.978 239 S CB 0.555 63.776 63.200 0.036 0.000 0.961 239 S HN 0.765 nan 8.310 nan 0.000 0.582 240 N N 0.402 119.114 118.700 0.021 0.000 2.434 240 N HA 0.618 5.358 4.740 0.000 0.000 0.266 240 N C 0.039 175.585 175.510 0.060 0.000 1.223 240 N CA -0.206 52.842 53.050 -0.005 0.000 0.972 240 N CB 0.861 39.368 38.487 0.033 0.000 1.207 240 N HN 1.013 nan 8.380 nan 0.000 0.525 241 G N -0.966 107.844 108.800 0.017 0.000 2.368 241 G HA2 0.377 4.337 3.960 0.000 0.000 0.293 241 G HA3 0.377 4.337 3.960 0.000 0.000 0.293 241 G C -3.321 171.568 174.900 -0.017 0.000 1.467 241 G CA -0.840 44.271 45.100 0.019 0.000 0.804 241 G HN 0.502 nan 8.290 nan 0.000 0.535 242 P HA 0.562 nan 4.420 nan 0.000 0.279 242 P C 1.011 178.314 177.300 0.005 0.000 1.282 242 P CA 1.094 64.202 63.100 0.014 0.000 0.788 242 P CB 0.862 32.586 31.700 0.040 0.000 1.139 243 G N -0.064 108.775 108.800 0.065 0.000 2.641 243 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 243 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 243 G C -0.689 174.103 174.900 -0.180 0.000 1.315 243 G CA -0.020 45.107 45.100 0.045 0.000 0.907 243 G HN 0.703 nan 8.290 nan 0.000 0.572 244 D N 0.974 121.134 120.400 -0.400 0.000 2.264 244 D HA 0.453 5.093 4.640 0.000 0.000 0.250 244 D C -0.423 175.484 176.300 -0.655 0.000 1.113 244 D CA -1.613 51.794 54.000 -0.989 0.000 0.871 244 D CB 1.549 41.987 40.800 -0.604 0.000 1.167 244 D HN 0.050 nan 8.370 nan 0.000 0.447 245 P HA -0.043 nan 4.420 nan 0.000 0.220 245 P C 1.071 178.100 177.300 -0.452 0.000 1.152 245 P CA 0.750 63.537 63.100 -0.522 0.000 0.812 245 P CB 0.151 31.567 31.700 -0.474 0.000 0.792 246 A N 1.949 124.517 122.820 -0.419 0.000 1.894 246 A HA -0.176 4.144 4.320 0.000 0.000 0.220 246 A C -0.140 177.282 177.584 -0.269 0.000 1.237 246 A CA 2.797 54.654 52.037 -0.301 0.000 0.660 246 A CB -2.532 16.333 19.000 -0.226 0.000 0.835 246 A HN 0.261 nan 8.150 nan 0.000 0.461 247 P HA 0.063 nan 4.420 nan 0.000 0.242 247 P C -0.247 176.919 177.300 -0.224 0.000 1.197 247 P CA 0.353 63.343 63.100 -0.184 0.000 0.765 247 P CB -0.655 30.970 31.700 -0.126 0.000 0.936 248 C N 2.157 121.223 119.300 -0.391 0.000 2.700 248 C HA 0.093 4.553 4.460 0.000 0.000 0.529 248 C C 1.752 176.225 174.990 -0.862 0.000 1.093 248 C CA -0.656 57.917 59.018 -0.741 0.000 1.320 248 C CB -1.797 25.401 27.740 -0.903 0.000 1.478 248 C HN 0.335 nan 8.230 nan 0.000 0.598 249 D N 1.663 121.795 120.400 -0.447 0.000 2.133 249 D HA -0.317 4.323 4.640 0.000 0.000 0.192 249 D C 1.456 177.587 176.300 -0.282 0.000 1.001 249 D CA 2.008 55.843 54.000 -0.274 0.000 0.844 249 D CB -0.827 39.919 40.800 -0.089 0.000 0.944 249 D HN 0.692 nan 8.370 nan 0.000 0.447 250 Y N -0.267 119.986 120.300 -0.077 0.000 2.241 250 Y HA 0.069 4.619 4.550 0.000 0.000 0.286 250 Y C 2.523 178.374 175.900 -0.082 0.000 1.166 250 Y CA 0.980 59.047 58.100 -0.054 0.000 1.203 250 Y CB -0.895 37.567 38.460 0.003 0.000 0.977 250 Y HN 0.122 nan 8.280 nan 0.000 0.529 251 A N 0.844 123.339 122.820 -0.542 0.000 1.935 251 A HA 0.070 4.390 4.320 0.000 0.000 0.214 251 A C 2.128 179.497 177.584 -0.358 0.000 1.178 251 A CA 1.029 52.850 52.037 -0.361 0.000 0.640 251 A CB -0.872 17.823 19.000 -0.508 0.000 0.825 251 A HN 0.498 nan 8.150 nan 0.000 0.447 252 I N -0.100 120.237 120.570 -0.387 0.000 2.179 252 I HA -0.232 3.938 4.170 0.000 0.000 0.242 252 I C 2.609 178.581 176.117 -0.241 0.000 1.088 252 I CA 1.768 62.885 61.300 -0.305 0.000 1.357 252 I CB -0.686 37.139 38.000 -0.291 0.000 1.051 252 I HN 0.221 nan 8.210 nan 0.000 0.409 253 T N 0.869 115.295 114.554 -0.213 0.000 2.580 253 T HA -0.263 4.087 4.350 0.000 0.000 0.265 253 T C 2.113 176.670 174.700 -0.238 0.000 1.063 253 T CA 1.792 63.786 62.100 -0.176 0.000 1.170 253 T CB -0.596 68.203 68.868 -0.116 0.000 0.863 253 T HN 0.487 nan 8.240 nan 0.000 0.418 254 A N 0.898 123.561 122.820 -0.260 0.000 1.892 254 A HA -0.131 4.189 4.320 0.000 0.000 0.218 254 A C 2.333 179.486 177.584 -0.717 0.000 1.188 254 A CA 1.732 53.499 52.037 -0.450 0.000 0.631 254 A CB -0.990 17.849 19.000 -0.269 0.000 0.822 254 A HN 0.533 nan 8.150 nan 0.000 0.447 255 I N -1.036 119.310 120.570 -0.373 0.000 2.226 255 I HA -0.316 3.854 4.170 0.000 0.000 0.245 255 I C 2.756 178.771 176.117 -0.169 0.000 1.100 255 I CA 1.738 62.948 61.300 -0.151 0.000 1.374 255 I CB -0.328 37.598 38.000 -0.124 0.000 1.057 255 I HN 0.410 nan 8.210 nan 0.000 0.413 256 Q N 0.355 120.032 119.800 -0.204 0.000 2.152 256 Q HA -0.297 4.043 4.340 0.000 0.000 0.206 256 Q C 2.122 178.035 176.000 -0.145 0.000 0.985 256 Q CA 1.840 57.553 55.803 -0.149 0.000 0.863 256 Q CB 0.027 28.677 28.738 -0.148 0.000 0.904 256 Q HN 0.229 nan 8.270 nan 0.000 0.422 257 K N -0.398 119.844 120.400 -0.263 0.000 2.001 257 K HA -0.119 4.201 4.320 0.000 0.000 0.208 257 K C 1.553 178.079 176.600 -0.123 0.000 1.048 257 K CA 1.339 57.476 56.287 -0.249 0.000 0.932 257 K CB -0.288 31.960 32.500 -0.420 0.000 0.715 257 K HN 0.117 nan 8.250 nan 0.000 0.437 258 F N 0.882 120.820 119.950 -0.020 0.000 2.192 258 F HA -0.154 4.373 4.527 0.000 0.000 0.301 258 F C 1.719 177.506 175.800 -0.021 0.000 1.079 258 F CA 0.953 58.943 58.000 -0.016 0.000 1.303 258 F CB -0.750 38.234 39.000 -0.026 0.000 1.024 258 F HN -0.018 nan 8.300 nan 0.000 0.494 259 L N -0.526 120.777 121.223 0.133 0.000 2.551 259 L HA -0.107 4.233 4.340 0.000 0.000 0.228 259 L C 1.858 178.759 176.870 0.052 0.000 1.153 259 L CA 0.831 55.714 54.840 0.071 0.000 0.851 259 L CB -0.533 41.540 42.059 0.023 0.000 0.959 259 L HN 0.226 nan 8.230 nan 0.000 0.451 260 E N -0.635 119.595 120.200 0.050 0.000 2.250 260 E HA -0.048 4.302 4.350 0.000 0.000 0.192 260 E C 1.131 177.770 176.600 0.064 0.000 0.986 260 E CA 0.465 56.889 56.400 0.041 0.000 0.849 260 E CB 0.355 30.067 29.700 0.021 0.000 0.797 260 E HN 0.402 nan 8.360 nan 0.000 0.482 261 T N -1.327 113.282 114.554 0.092 0.000 2.847 261 T HA 0.106 4.456 4.350 0.000 0.000 0.279 261 T C 0.452 175.203 174.700 0.085 0.000 0.984 261 T CA -0.709 61.454 62.100 0.105 0.000 0.988 261 T CB 1.255 70.206 68.868 0.139 0.000 1.040 261 T HN -0.282 nan 8.240 nan 0.000 0.528 262 D N 0.238 120.699 120.400 0.102 0.000 2.340 262 D HA 0.277 4.917 4.640 0.000 0.000 0.217 262 D C 0.451 176.694 176.300 -0.095 0.000 1.081 262 D CA -0.041 54.015 54.000 0.093 0.000 0.842 262 D CB -0.231 40.693 40.800 0.207 0.000 0.934 262 D HN 0.577 nan 8.370 nan 0.000 0.511 263 I N 2.767 123.196 120.570 -0.235 0.000 2.618 263 I HA 0.045 4.215 4.170 0.000 0.000 0.284 263 I C -1.954 173.940 176.117 -0.371 0.000 1.146 263 I CA -1.555 59.362 61.300 -0.639 0.000 1.425 263 I CB 0.222 37.992 38.000 -0.382 0.000 1.383 263 I HN -0.272 nan 8.210 nan 0.000 0.562 264 P HA 0.083 nan 4.420 nan 0.000 0.267 264 P C -0.687 176.696 177.300 0.139 0.000 1.209 264 P CA 0.095 63.155 63.100 -0.067 0.000 0.763 264 P CB 0.670 32.328 31.700 -0.070 0.000 0.816 265 V N 5.329 125.350 119.914 0.179 0.000 2.588 265 V HA 0.512 4.632 4.120 0.000 0.000 0.304 265 V C -0.692 175.429 176.094 0.045 0.000 1.042 265 V CA -0.464 61.897 62.300 0.103 0.000 0.877 265 V CB 1.563 33.377 31.823 -0.014 0.000 0.996 265 V HN 0.400 nan 8.190 nan 0.000 0.425 266 F N 3.450 123.119 119.950 -0.469 0.000 2.547 266 F HA 0.883 5.411 4.527 0.000 0.000 0.316 266 F C 0.157 175.544 175.800 -0.688 0.000 1.121 266 F CA -0.924 56.565 58.000 -0.852 0.000 0.911 266 F CB 1.973 39.992 39.000 -1.635 0.000 1.179 266 F HN 0.567 nan 8.300 nan 0.000 0.443 267 G N 6.026 114.171 108.800 -1.092 0.000 2.482 267 G HA2 0.705 4.665 3.960 0.000 0.000 0.317 267 G HA3 0.705 4.665 3.960 0.000 0.000 0.317 267 G C -1.513 172.757 174.900 -1.050 0.000 1.241 267 G CA -0.662 43.807 45.100 -1.052 0.000 0.967 267 G HN 0.731 nan 8.290 nan 0.000 0.482 271 G N -0.601 108.009 108.800 -0.317 0.000 2.469 271 G HA2 -0.377 3.583 3.960 0.000 0.000 0.220 271 G HA3 -0.377 3.583 3.960 0.000 0.000 0.220 271 G C 1.303 175.984 174.900 -0.365 0.000 1.136 271 G CA 1.517 46.392 45.100 -0.375 0.000 0.759 271 G HN 0.699 nan 8.290 nan 0.000 0.562 272 H N 0.136 118.954 119.070 -0.420 0.000 2.387 272 H HA 0.008 4.564 4.556 0.000 0.000 0.299 272 H C 2.529 177.678 175.328 -0.299 0.000 1.090 272 H CA 2.035 57.869 56.048 -0.356 0.000 1.332 272 H CB -0.088 29.462 29.762 -0.354 0.000 1.386 272 H HN 0.428 nan 8.280 nan 0.000 0.516 273 Q N -0.082 119.508 119.800 -0.350 0.000 2.083 273 Q HA -0.044 4.296 4.340 0.000 0.000 0.198 273 Q C 2.463 178.229 176.000 -0.390 0.000 0.969 273 Q CA 1.445 57.018 55.803 -0.383 0.000 0.838 273 Q CB 0.098 28.670 28.738 -0.278 0.000 0.900 273 Q HN 0.486 nan 8.270 nan 0.000 0.436 274 L N 0.065 121.042 121.223 -0.411 0.000 2.093 274 L HA -0.177 4.164 4.340 0.000 0.000 0.208 274 L C 2.292 178.956 176.870 -0.343 0.000 1.085 274 L CA 0.406 54.993 54.840 -0.422 0.000 0.755 274 L CB -0.382 41.348 42.059 -0.549 0.000 0.904 274 L HN 0.279 nan 8.230 nan 0.000 0.435 275 L N 0.353 121.378 121.223 -0.331 0.000 2.012 275 L HA -0.179 4.161 4.340 0.000 0.000 0.210 275 L C 2.656 179.377 176.870 -0.249 0.000 1.073 275 L CA 2.118 56.800 54.840 -0.263 0.000 0.748 275 L CB -0.817 41.086 42.059 -0.259 0.000 0.891 275 L HN 0.149 nan 8.230 nan 0.000 0.431 276 A N -0.368 122.259 122.820 -0.321 0.000 1.865 276 A HA -0.219 4.101 4.320 0.000 0.000 0.217 276 A C 2.286 179.739 177.584 -0.219 0.000 1.191 276 A CA 2.262 54.128 52.037 -0.285 0.000 0.623 276 A CB -1.070 17.696 19.000 -0.389 0.000 0.826 276 A HN 0.526 nan 8.150 nan 0.000 0.444 277 L N -0.758 120.321 121.223 -0.241 0.000 1.989 277 L HA -0.240 4.100 4.340 0.000 0.000 0.211 277 L C 3.093 179.855 176.870 -0.180 0.000 1.071 277 L CA 1.315 56.030 54.840 -0.209 0.000 0.749 277 L CB -0.622 41.290 42.059 -0.246 0.000 0.890 277 L HN 0.434 nan 8.230 nan 0.000 0.431 278 A N -0.829 121.873 122.820 -0.196 0.000 2.032 278 A HA -0.195 4.125 4.320 0.000 0.000 0.221 278 A C 2.309 179.820 177.584 -0.123 0.000 1.165 278 A CA 2.136 54.074 52.037 -0.165 0.000 0.645 278 A CB -0.516 18.380 19.000 -0.174 0.000 0.807 278 A HN 0.460 nan 8.150 nan 0.000 0.453 279 S N -1.844 113.785 115.700 -0.119 0.000 2.593 279 S HA 0.377 4.847 4.470 0.000 0.000 0.217 279 S C 1.326 175.878 174.600 -0.080 0.000 0.966 279 S CA 0.705 58.854 58.200 -0.085 0.000 0.914 279 S CB 0.182 63.337 63.200 -0.076 0.000 0.776 279 S HN 1.672 nan 8.310 nan 0.000 0.523 280 G N 1.216 109.958 108.800 -0.097 0.000 2.131 280 G HA2 -0.126 3.834 3.960 0.000 0.000 0.223 280 G HA3 -0.126 3.834 3.960 0.000 0.000 0.223 280 G C 0.143 174.993 174.900 -0.084 0.000 0.990 280 G CA -0.070 44.980 45.100 -0.085 0.000 0.671 280 G HN 0.809 nan 8.290 nan 0.000 0.521 281 A N -0.484 122.275 122.820 -0.101 0.000 2.246 281 A HA 0.823 5.143 4.320 0.000 0.000 0.291 281 A C 0.505 178.027 177.584 -0.103 0.000 1.103 281 A CA -0.171 51.808 52.037 -0.096 0.000 0.844 281 A CB 0.772 19.706 19.000 -0.112 0.000 1.136 281 A HN 0.280 nan 8.150 nan 0.000 0.500 282 K N 0.006 120.353 120.400 -0.088 0.000 2.281 282 K HA 0.583 4.903 4.320 0.000 0.000 0.242 282 K C -0.616 175.936 176.600 -0.080 0.000 0.971 282 K CA -0.375 55.862 56.287 -0.082 0.000 0.834 282 K CB 1.944 34.410 32.500 -0.057 0.000 1.181 282 K HN 0.876 nan 8.250 nan 0.000 0.435 283 T N -2.302 112.210 114.554 -0.071 0.000 2.932 283 T HA 0.692 5.042 4.350 0.000 0.000 0.289 283 T C -0.017 174.701 174.700 0.029 0.000 1.039 283 T CA -0.792 61.287 62.100 -0.035 0.000 1.024 283 T CB 1.401 70.229 68.868 -0.066 0.000 1.090 283 T HN 0.407 nan 8.240 nan 0.000 0.496 284 V N -1.436 118.528 119.914 0.082 0.000 3.078 284 V HA 0.758 4.878 4.120 0.000 0.000 0.311 284 V C -0.736 175.423 176.094 0.108 0.000 1.138 284 V CA -1.390 60.959 62.300 0.083 0.000 1.007 284 V CB 1.836 33.663 31.823 0.006 0.000 1.045 284 V HN 1.180 nan 8.190 nan 0.000 0.432 285 K N 2.284 122.663 120.400 -0.034 0.000 2.183 285 K HA 0.660 4.980 4.320 0.000 0.000 0.274 285 K C -0.277 176.131 176.600 -0.320 0.000 1.009 285 K CA -0.685 55.346 56.287 -0.426 0.000 0.888 285 K CB 1.392 33.545 32.500 -0.578 0.000 1.078 285 K HN 0.827 nan 8.250 nan 0.000 0.459 286 M N 3.094 122.465 119.600 -0.382 0.000 2.202 286 M HA 0.095 4.575 4.480 0.000 0.000 0.316 286 M C 1.485 177.634 176.300 -0.252 0.000 1.138 286 M CA 0.091 55.206 55.300 -0.308 0.000 1.151 286 M CB 0.767 33.120 32.600 -0.411 0.000 1.422 286 M HN 0.647 nan 8.290 nan 0.000 0.471 287 K N 1.164 121.438 120.400 -0.209 0.000 2.009 287 K HA -0.181 4.139 4.320 0.000 0.000 0.210 287 K C 0.990 177.600 176.600 0.017 0.000 1.049 287 K CA 2.248 58.486 56.287 -0.082 0.000 0.929 287 K CB 0.040 32.525 32.500 -0.025 0.000 0.714 287 K HN 0.732 nan 8.250 nan 0.000 0.440 288 F N -2.756 117.168 119.950 -0.044 0.000 2.925 288 F HA 0.446 4.973 4.527 0.000 0.000 0.355 288 F C 0.409 176.169 175.800 -0.066 0.000 1.073 288 F CA -0.039 57.947 58.000 -0.023 0.000 1.127 288 F CB 0.289 39.331 39.000 0.069 0.000 1.123 288 F HN 0.206 nan 8.300 nan 0.000 0.551 289 G N 1.210 109.741 108.800 -0.448 0.000 2.725 289 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 289 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 289 G C -1.236 173.308 174.900 -0.592 0.000 1.357 289 G CA -0.378 44.360 45.100 -0.603 0.000 0.866 289 G HN 0.775 nan 8.290 nan 0.000 0.548 290 H N 0.189 118.634 119.070 -1.043 0.000 2.708 290 H HA 0.572 5.128 4.556 0.000 0.000 0.320 290 H C -0.879 173.963 175.328 -0.809 0.000 0.991 290 H CA -0.611 55.028 56.048 -0.682 0.000 1.243 290 H CB 1.234 30.641 29.762 -0.591 0.000 1.446 290 H HN 0.603 nan 8.280 nan 0.000 0.502 291 H N 2.194 121.316 119.070 0.086 0.000 3.092 291 H HA 0.550 5.106 4.556 0.000 0.000 0.308 291 H C 0.062 175.484 175.328 0.158 0.000 1.047 291 H CA -0.564 55.548 56.048 0.107 0.000 1.466 291 H CB 1.729 31.541 29.762 0.084 0.000 1.597 291 H HN 0.942 nan 8.280 nan 0.000 0.512 292 G N 0.198 109.154 108.800 0.259 0.000 2.320 292 G HA2 0.408 4.368 3.960 0.000 0.000 0.296 292 G HA3 0.408 4.368 3.960 0.000 0.000 0.296 292 G C -0.431 174.586 174.900 0.195 0.000 1.306 292 G CA -0.270 44.976 45.100 0.243 0.000 0.836 292 G HN 0.653 nan 8.290 nan 0.000 0.517 293 G N -0.469 108.436 108.800 0.175 0.000 4.379 293 G HA2 0.428 4.388 3.960 0.000 0.000 0.290 293 G HA3 0.428 4.388 3.960 0.000 0.000 0.290 293 G C 0.275 175.250 174.900 0.126 0.000 1.065 293 G CA 0.591 45.774 45.100 0.139 0.000 0.833 293 G HN 1.078 nan 8.290 nan 0.000 0.512 294 N N -1.239 117.551 118.700 0.149 0.000 2.232 294 N HA 0.072 4.812 4.740 0.000 0.000 0.240 294 N C -0.382 175.129 175.510 0.001 0.000 1.307 294 N CA -0.630 52.483 53.050 0.105 0.000 0.859 294 N CB -0.586 37.994 38.487 0.155 0.000 1.260 294 N HN 0.317 nan 8.380 nan 0.000 0.501 295 H N 2.855 121.853 119.070 -0.119 0.000 3.017 295 H HA 0.233 4.789 4.556 0.000 0.000 0.276 295 H C -2.214 172.858 175.328 -0.427 0.000 1.062 295 H CA -1.193 54.583 56.048 -0.454 0.000 1.486 295 H CB 0.938 30.560 29.762 -0.234 0.000 1.507 295 H HN 0.113 nan 8.280 nan 0.000 0.508 296 P HA 0.040 nan 4.420 nan 0.000 0.282 296 P C -1.032 176.234 177.300 -0.058 0.000 1.262 296 P CA -0.186 62.764 63.100 -0.249 0.000 0.773 296 P CB 1.475 32.995 31.700 -0.299 0.000 0.879 297 V N 4.381 124.335 119.914 0.065 0.000 2.540 297 V HA 0.372 4.493 4.120 0.000 0.000 0.302 297 V C 0.403 176.602 176.094 0.175 0.000 1.035 297 V CA -0.763 61.624 62.300 0.145 0.000 0.873 297 V CB 1.982 33.932 31.823 0.211 0.000 0.992 297 V HN 0.457 nan 8.190 nan 0.000 0.428 298 K N 2.644 123.145 120.400 0.167 0.000 2.172 298 K HA 0.306 4.626 4.320 0.000 0.000 0.276 298 K C -0.554 176.158 176.600 0.187 0.000 1.013 298 K CA -0.558 55.816 56.287 0.145 0.000 0.913 298 K CB 1.051 33.600 32.500 0.081 0.000 1.055 298 K HN 0.746 nan 8.250 nan 0.000 0.461 299 D N 4.732 125.204 120.400 0.119 0.000 2.441 299 D HA 0.014 4.654 4.640 0.000 0.000 0.221 299 D C 1.135 177.382 176.300 -0.089 0.000 1.156 299 D CA -0.385 53.569 54.000 -0.078 0.000 0.896 299 D CB 1.040 41.839 40.800 -0.000 0.000 1.028 299 D HN 0.410 nan 8.370 nan 0.000 0.509 300 V N 1.776 121.619 119.914 -0.119 0.000 2.594 300 V HA -0.156 3.964 4.120 0.000 0.000 0.253 300 V C 1.871 177.924 176.094 -0.068 0.000 1.069 300 V CA 1.236 63.498 62.300 -0.063 0.000 1.082 300 V CB -0.622 31.174 31.823 -0.046 0.000 0.680 300 V HN 0.322 nan 8.190 nan 0.000 0.469 301 E N 0.620 120.756 120.200 -0.107 0.000 2.046 301 E HA -0.102 4.248 4.350 0.000 0.000 0.190 301 E C 2.205 178.764 176.600 -0.069 0.000 0.982 301 E CA 1.379 57.723 56.400 -0.094 0.000 0.800 301 E CB -0.080 29.541 29.700 -0.131 0.000 0.756 301 E HN 0.590 nan 8.360 nan 0.000 0.449 302 K N -0.229 120.131 120.400 -0.066 0.000 2.379 302 K HA 0.062 4.382 4.320 0.000 0.000 0.194 302 K C 0.085 176.672 176.600 -0.022 0.000 1.031 302 K CA 0.237 56.500 56.287 -0.041 0.000 1.037 302 K CB 0.419 32.897 32.500 -0.037 0.000 0.824 302 K HN -0.014 nan 8.250 nan 0.000 0.516 303 N N 0.315 119.003 118.700 -0.020 0.000 2.758 303 N HA -0.147 4.593 4.740 0.000 0.000 0.248 303 N C -1.144 174.372 175.510 0.010 0.000 1.076 303 N CA 0.787 53.836 53.050 -0.003 0.000 0.696 303 N CB -1.224 37.261 38.487 -0.002 0.000 0.979 303 N HN 0.088 nan 8.380 nan 0.000 0.550 304 V N -3.190 116.735 119.914 0.018 0.000 2.960 304 V HA 0.914 5.034 4.120 0.000 0.000 0.315 304 V C 0.360 176.485 176.094 0.050 0.000 1.087 304 V CA -0.884 61.434 62.300 0.030 0.000 0.982 304 V CB 2.382 34.221 31.823 0.026 0.000 1.039 304 V HN -0.040 nan 8.190 nan 0.000 0.437 305 V N 3.897 123.839 119.914 0.047 0.000 2.581 305 V HA 0.640 4.760 4.120 0.000 0.000 0.303 305 V C 0.032 176.159 176.094 0.056 0.000 1.041 305 V CA -0.459 61.874 62.300 0.055 0.000 0.907 305 V CB 1.532 33.375 31.823 0.034 0.000 0.994 305 V HN 0.992 nan 8.190 nan 0.000 0.442 306 M N 4.718 124.362 119.600 0.073 0.000 2.465 306 M HA 0.633 5.113 4.480 0.000 0.000 0.316 306 M C -1.316 175.018 176.300 0.058 0.000 1.121 306 M CA -0.768 54.572 55.300 0.066 0.000 0.934 306 M CB 2.329 34.970 32.600 0.070 0.000 1.692 306 M HN 0.238 nan 8.290 nan 0.000 0.444 307 I N 2.753 123.352 120.570 0.049 0.000 2.342 307 I HA 0.396 4.566 4.170 0.000 0.000 0.291 307 I C 0.544 176.710 176.117 0.081 0.000 1.010 307 I CA 0.078 61.402 61.300 0.039 0.000 1.308 307 I CB 0.800 38.819 38.000 0.032 0.000 1.400 307 I HN 0.852 nan 8.210 nan 0.000 0.488 308 T N 2.401 117.015 114.554 0.101 0.000 2.888 308 T HA 0.841 5.191 4.350 0.000 0.000 0.288 308 T C -0.390 174.402 174.700 0.153 0.000 1.063 308 T CA -0.955 61.233 62.100 0.148 0.000 1.010 308 T CB 2.128 71.115 68.868 0.198 0.000 1.214 308 T HN 0.621 nan 8.240 nan 0.000 0.533 309 A N 1.766 124.692 122.820 0.176 0.000 2.252 309 A HA 0.652 4.972 4.320 0.000 0.000 0.309 309 A C -0.141 177.549 177.584 0.177 0.000 1.285 309 A CA -0.674 51.457 52.037 0.156 0.000 0.900 309 A CB 0.316 19.401 19.000 0.142 0.000 1.157 309 A HN 0.664 nan 8.150 nan 0.000 0.536 310 Q N 1.391 121.272 119.800 0.134 0.000 2.365 310 Q HA 0.475 4.816 4.340 0.000 0.000 0.269 310 Q C -1.253 174.802 176.000 0.092 0.000 1.061 310 Q CA -0.613 55.282 55.803 0.152 0.000 0.816 310 Q CB 2.289 31.082 28.738 0.090 0.000 1.325 310 Q HN 0.765 nan 8.270 nan 0.000 0.446 311 N N 1.520 120.291 118.700 0.119 0.000 3.153 311 N HA 0.093 4.833 4.740 0.000 0.000 0.208 311 N C -2.188 173.357 175.510 0.057 0.000 1.462 311 N CA -0.223 52.837 53.050 0.016 0.000 0.754 311 N CB 0.147 38.551 38.487 -0.137 0.000 1.558 311 N HN 0.753 nan 8.380 nan 0.000 0.605 312 H N -1.618 117.294 119.070 -0.263 0.000 3.029 312 H HA 0.585 5.141 4.556 0.000 0.000 0.358 312 H C 0.433 175.627 175.328 -0.224 0.000 1.129 312 H CA -1.042 54.910 56.048 -0.161 0.000 1.230 312 H CB 1.321 30.992 29.762 -0.152 0.000 1.827 312 H HN 0.126 nan 8.280 nan 0.000 0.530 313 G N 1.723 110.513 108.800 -0.016 0.000 2.887 313 G HA2 0.196 4.156 3.960 0.000 0.000 0.211 313 G HA3 0.196 4.156 3.960 0.000 0.000 0.211 313 G C -0.474 174.188 174.900 -0.396 0.000 1.152 313 G CA -0.011 44.977 45.100 -0.187 0.000 0.769 313 G HN 0.386 nan 8.290 nan 0.000 0.541 314 F N -0.341 119.578 119.950 -0.051 0.000 2.618 314 F HA 0.786 5.313 4.527 0.000 0.000 0.332 314 F C 0.302 176.102 175.800 0.000 0.000 1.061 314 F CA -0.917 57.054 58.000 -0.048 0.000 0.974 314 F CB 2.275 41.238 39.000 -0.061 0.000 1.310 314 F HN 0.088 nan 8.300 nan 0.000 0.491 315 A N 0.102 123.020 122.820 0.162 0.000 2.609 315 A HA 0.736 5.056 4.320 0.000 0.000 0.291 315 A C -1.784 175.812 177.584 0.020 0.000 1.096 315 A CA -0.751 51.323 52.037 0.062 0.000 0.684 315 A CB 1.075 20.077 19.000 0.003 0.000 1.282 315 A HN 0.437 nan 8.150 nan 0.000 0.412 316 V N 1.675 121.587 119.914 -0.004 0.000 2.546 316 V HA 0.275 4.395 4.120 0.000 0.000 0.284 316 V C -0.062 176.016 176.094 -0.026 0.000 1.050 316 V CA -0.217 62.051 62.300 -0.053 0.000 0.981 316 V CB 1.352 33.098 31.823 -0.129 0.000 0.990 316 V HN 0.857 nan 8.190 nan 0.000 0.474 317 D N 2.902 123.281 120.400 -0.034 0.000 2.312 317 D HA 0.078 4.718 4.640 0.000 0.000 0.252 317 D C 1.039 177.327 176.300 -0.019 0.000 1.150 317 D CA -0.115 53.872 54.000 -0.021 0.000 0.870 317 D CB 1.390 42.176 40.800 -0.024 0.000 1.153 317 D HN 0.789 nan 8.370 nan 0.000 0.457 318 E N 3.177 123.374 120.200 -0.005 0.000 2.274 318 E HA -0.128 4.222 4.350 0.000 0.000 0.194 318 E C 1.250 177.847 176.600 -0.004 0.000 0.996 318 E CA 0.673 57.073 56.400 0.001 0.000 0.840 318 E CB 0.100 29.809 29.700 0.015 0.000 0.772 318 E HN 0.448 nan 8.360 nan 0.000 0.491 319 A N 0.870 123.687 122.820 -0.006 0.000 2.119 319 A HA -0.075 4.246 4.320 0.000 0.000 0.217 319 A C 2.163 179.740 177.584 -0.013 0.000 1.153 319 A CA 1.463 53.496 52.037 -0.007 0.000 0.692 319 A CB -0.519 18.477 19.000 -0.005 0.000 0.799 319 A HN 0.417 nan 8.150 nan 0.000 0.458 320 T N -3.169 111.373 114.554 -0.020 0.000 3.134 320 T HA 0.419 4.769 4.350 0.000 0.000 0.260 320 T C 0.113 174.794 174.700 -0.032 0.000 1.027 320 T CA -0.428 61.656 62.100 -0.027 0.000 0.913 320 T CB -0.385 68.462 68.868 -0.035 0.000 1.046 320 T HN -0.000 nan 8.240 nan 0.000 0.553 321 L N 4.315 125.522 121.223 -0.026 0.000 2.410 321 L HA 0.384 4.724 4.340 0.000 0.000 0.273 321 L C -1.980 174.878 176.870 -0.020 0.000 1.144 321 L CA -1.941 52.883 54.840 -0.027 0.000 0.863 321 L CB 0.277 42.327 42.059 -0.014 0.000 1.140 321 L HN 0.120 nan 8.230 nan 0.000 0.463 322 P HA 0.120 nan 4.420 nan 0.000 0.275 322 P C 0.185 177.481 177.300 -0.007 0.000 1.227 322 P CA -0.337 62.752 63.100 -0.018 0.000 0.781 322 P CB 0.805 32.491 31.700 -0.024 0.000 0.906 323 A N 3.657 126.475 122.820 -0.003 0.000 2.042 323 A HA -0.267 4.053 4.320 0.000 0.000 0.222 323 A C 1.724 179.315 177.584 0.011 0.000 1.167 323 A CA 2.193 54.232 52.037 0.003 0.000 0.649 323 A CB -1.617 17.384 19.000 0.001 0.000 0.809 323 A HN 0.831 nan 8.150 nan 0.000 0.457 324 N N -1.491 117.216 118.700 0.012 0.000 2.521 324 N HA 0.141 4.881 4.740 0.000 0.000 0.188 324 N C 0.080 175.614 175.510 0.041 0.000 1.146 324 N CA 0.037 53.102 53.050 0.025 0.000 0.893 324 N CB -0.101 38.397 38.487 0.019 0.000 0.975 324 N HN 0.426 nan 8.380 nan 0.000 0.451 325 L N 1.938 123.179 121.223 0.031 0.000 2.319 325 L HA 0.389 4.729 4.340 0.000 0.000 0.281 325 L C -0.382 176.516 176.870 0.048 0.000 1.005 325 L CA -1.028 53.838 54.840 0.043 0.000 0.828 325 L CB 1.471 43.537 42.059 0.011 0.000 1.227 325 L HN 0.294 nan 8.230 nan 0.000 0.415 326 R N 3.102 123.647 120.500 0.076 0.000 2.604 326 R HA 0.632 4.972 4.340 0.000 0.000 0.287 326 R C -1.226 175.123 176.300 0.081 0.000 0.970 326 R CA -0.718 55.418 56.100 0.060 0.000 0.946 326 R CB 1.740 32.064 30.300 0.039 0.000 1.127 326 R HN 0.253 nan 8.270 nan 0.000 0.473 327 V N 3.323 123.270 119.914 0.056 0.000 2.508 327 V HA 0.054 4.174 4.120 0.000 0.000 0.281 327 V C 1.295 177.417 176.094 0.046 0.000 1.041 327 V CA 0.511 62.851 62.300 0.065 0.000 1.016 327 V CB 1.035 32.884 31.823 0.044 0.000 0.984 327 V HN 1.118 nan 8.190 nan 0.000 0.478 328 T N 0.959 115.563 114.554 0.083 0.000 2.978 328 T HA 0.232 4.582 4.350 0.000 0.000 0.248 328 T C 0.381 174.896 174.700 -0.308 0.000 1.018 328 T CA 0.188 62.252 62.100 -0.060 0.000 1.026 328 T CB 0.141 69.037 68.868 0.047 0.000 1.032 328 T HN 0.666 nan 8.240 nan 0.000 0.485 329 H N -0.081 119.071 119.070 0.137 0.000 2.974 329 H HA 0.742 5.298 4.556 0.000 0.000 0.366 329 H C -1.276 174.088 175.328 0.060 0.000 1.155 329 H CA -0.821 55.310 56.048 0.138 0.000 1.186 329 H CB 1.930 31.867 29.762 0.293 0.000 1.799 329 H HN 0.077 nan 8.280 nan 0.000 0.541 330 K N 0.713 121.218 120.400 0.175 0.000 2.426 330 K HA 0.468 4.788 4.320 0.000 0.000 0.251 330 K C -0.647 176.019 176.600 0.111 0.000 0.941 330 K CA -0.965 55.385 56.287 0.105 0.000 0.808 330 K CB 2.670 35.221 32.500 0.085 0.000 1.265 330 K HN 0.511 nan 8.250 nan 0.000 0.432 331 S N 1.922 117.694 115.700 0.120 0.000 2.549 331 S HA 0.098 4.568 4.470 0.000 0.000 0.279 331 S C 0.765 175.460 174.600 0.158 0.000 1.321 331 S CA -0.493 57.819 58.200 0.187 0.000 1.054 331 S CB 0.378 63.803 63.200 0.376 0.000 0.899 331 S HN 0.511 nan 8.310 nan 0.000 0.497 332 L N 4.701 125.973 121.223 0.082 0.000 2.554 332 L HA 0.287 4.627 4.340 0.000 0.000 0.226 332 L C 1.258 178.207 176.870 0.132 0.000 1.137 332 L CA 0.960 55.831 54.840 0.052 0.000 0.863 332 L CB -1.114 40.934 42.059 -0.018 0.000 0.985 332 L HN 0.719 nan 8.230 nan 0.000 0.451 333 F N 0.215 120.133 119.950 -0.052 0.000 2.262 333 F HA -0.005 4.522 4.527 0.000 0.000 0.292 333 F C 1.674 177.472 175.800 -0.003 0.000 1.081 333 F CA 0.969 58.892 58.000 -0.129 0.000 1.355 333 F CB -0.275 38.469 39.000 -0.427 0.000 1.069 333 F HN 0.329 nan 8.300 nan 0.000 0.506 334 D N -3.134 117.434 120.400 0.279 0.000 2.538 334 D HA 0.238 4.878 4.640 0.000 0.000 0.241 334 D C 1.469 177.864 176.300 0.158 0.000 1.297 334 D CA 0.639 54.757 54.000 0.198 0.000 0.804 334 D CB -0.082 40.844 40.800 0.210 0.000 1.122 334 D HN 0.249 nan 8.370 nan 0.000 0.519 335 G N 0.755 109.651 108.800 0.160 0.000 2.184 335 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 335 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 335 G C 0.582 175.547 174.900 0.108 0.000 0.975 335 G CA 0.755 45.925 45.100 0.116 0.000 0.642 335 G HN 0.878 nan 8.290 nan 0.000 0.536 336 T N -1.254 113.386 114.554 0.143 0.000 2.860 336 T HA 0.561 4.911 4.350 0.000 0.000 0.299 336 T C 0.657 175.397 174.700 0.067 0.000 1.045 336 T CA -0.392 61.768 62.100 0.100 0.000 1.071 336 T CB 1.923 70.850 68.868 0.099 0.000 0.985 336 T HN 0.905 nan 8.240 nan 0.000 0.537 337 L N 2.271 123.513 121.223 0.032 0.000 2.499 337 L HA 0.182 4.522 4.340 0.000 0.000 0.273 337 L C 1.115 177.940 176.870 -0.076 0.000 1.195 337 L CA 0.734 55.587 54.840 0.023 0.000 0.882 337 L CB 0.221 42.313 42.059 0.055 0.000 1.133 337 L HN 0.762 nan 8.230 nan 0.000 0.483 338 Q N 3.181 122.910 119.800 -0.119 0.000 2.210 338 Q HA 0.383 4.723 4.340 0.000 0.000 0.252 338 Q C 0.120 175.799 176.000 -0.535 0.000 0.811 338 Q CA 0.536 56.069 55.803 -0.450 0.000 0.953 338 Q CB 1.521 30.048 28.738 -0.352 0.000 1.136 338 Q HN 0.820 nan 8.270 nan 0.000 0.491 339 G N 1.288 110.109 108.800 0.034 0.000 2.720 339 G HA2 0.634 4.594 3.960 0.000 0.000 0.295 339 G HA3 0.634 4.594 3.960 0.000 0.000 0.295 339 G C -1.183 173.937 174.900 0.367 0.000 1.437 339 G CA -0.524 44.781 45.100 0.342 0.000 0.886 339 G HN 0.087 nan 8.290 nan 0.000 0.509 340 I N -1.416 119.385 120.570 0.385 0.000 3.004 340 I HA 0.723 4.893 4.170 0.000 0.000 0.305 340 I C -1.963 174.362 176.117 0.346 0.000 1.312 340 I CA -1.112 60.354 61.300 0.276 0.000 0.992 340 I CB 2.894 40.983 38.000 0.148 0.000 1.282 340 I HN 0.614 nan 8.210 nan 0.000 0.449 341 H N 3.155 122.341 119.070 0.193 0.000 2.894 341 H HA 0.509 5.065 4.556 0.000 0.000 0.367 341 H C -1.225 174.180 175.328 0.129 0.000 1.144 341 H CA -0.733 55.447 56.048 0.221 0.000 1.180 341 H CB 2.685 32.558 29.762 0.186 0.000 1.758 341 H HN 0.577 nan 8.280 nan 0.000 0.541 342 R N 1.846 122.561 120.500 0.359 0.000 2.401 342 R HA 0.052 4.392 4.340 0.000 0.000 0.299 342 R C 1.199 177.690 176.300 0.319 0.000 1.064 342 R CA 0.470 56.722 56.100 0.254 0.000 1.000 342 R CB 0.548 30.937 30.300 0.148 0.000 0.973 342 R HN 0.852 nan 8.270 nan 0.000 0.438 343 T N -1.456 113.192 114.554 0.156 0.000 2.821 343 T HA -0.155 4.195 4.350 0.000 0.000 0.267 343 T C 1.078 175.823 174.700 0.074 0.000 1.046 343 T CA 1.393 63.543 62.100 0.083 0.000 1.139 343 T CB 0.027 68.921 68.868 0.043 0.000 0.871 343 T HN 0.612 nan 8.240 nan 0.000 0.454 344 D N 0.544 120.993 120.400 0.083 0.000 2.355 344 D HA 0.063 4.703 4.640 0.000 0.000 0.206 344 D C 0.778 177.131 176.300 0.088 0.000 1.010 344 D CA 0.261 54.302 54.000 0.068 0.000 0.875 344 D CB 0.165 40.996 40.800 0.051 0.000 0.966 344 D HN 0.277 nan 8.370 nan 0.000 0.512 345 K N 0.408 120.882 120.400 0.123 0.000 2.350 345 K HA 0.386 4.706 4.320 0.000 0.000 0.241 345 K C -2.636 174.071 176.600 0.179 0.000 0.994 345 K CA -1.921 54.439 56.287 0.121 0.000 0.839 345 K CB 2.017 34.565 32.500 0.081 0.000 1.244 345 K HN -0.198 nan 8.250 nan 0.000 0.443 346 P HA 0.214 nan 4.420 nan 0.000 0.218 346 P C -1.332 176.019 177.300 0.086 0.000 1.793 346 P CA -0.076 63.100 63.100 0.126 0.000 0.941 346 P CB 0.002 31.736 31.700 0.057 0.000 1.919 347 A N 1.893 124.719 122.820 0.011 0.000 2.488 347 A HA 0.815 5.135 4.320 0.000 0.000 0.298 347 A C -1.059 176.445 177.584 -0.133 0.000 1.044 347 A CA -0.649 51.398 52.037 0.016 0.000 0.693 347 A CB 1.360 20.372 19.000 0.021 0.000 1.272 347 A HN 0.264 nan 8.150 nan 0.000 0.402 348 F N 0.300 120.090 119.950 -0.267 0.000 2.686 348 F HA 0.863 5.390 4.527 0.000 0.000 0.311 348 F C -0.340 175.558 175.800 0.163 0.000 1.128 348 F CA -0.385 57.536 58.000 -0.132 0.000 0.946 348 F CB 1.554 40.434 39.000 -0.201 0.000 1.336 348 F HN 0.858 nan 8.300 nan 0.000 0.457 349 S N 1.123 116.825 115.700 0.003 0.000 2.607 349 S HA 0.796 5.266 4.470 0.000 0.000 0.273 349 S C -1.942 172.793 174.600 0.226 0.000 1.148 349 S CA -0.718 57.454 58.200 -0.047 0.000 0.833 349 S CB 2.392 65.561 63.200 -0.052 0.000 1.130 349 S HN 0.983 nan 8.310 nan 0.000 0.470 350 F N 1.074 120.916 119.950 -0.180 0.000 2.556 350 F HA 0.574 5.101 4.527 0.000 0.000 0.314 350 F C 0.984 176.372 175.800 -0.686 0.000 1.106 350 F CA -0.809 56.978 58.000 -0.355 0.000 0.911 350 F CB 2.503 41.347 39.000 -0.260 0.000 1.190 350 F HN 0.789 nan 8.300 nan 0.000 0.448 351 Q N 3.423 122.296 119.800 -1.545 0.000 2.083 351 Q HA 0.202 4.542 4.340 0.000 0.000 0.198 351 Q C 1.091 176.513 176.000 -0.964 0.000 0.969 351 Q CA 1.527 56.507 55.803 -1.372 0.000 0.838 351 Q CB -0.379 27.548 28.738 -1.352 0.000 0.900 351 Q HN 0.875 nan 8.270 nan 0.000 0.436 352 G N -0.883 107.313 108.800 -1.007 0.000 2.516 352 G HA2 0.098 4.058 3.960 0.000 0.000 0.276 352 G HA3 0.098 4.058 3.960 0.000 0.000 0.276 352 G C -0.832 174.040 174.900 -0.046 0.000 1.390 352 G CA -0.465 44.490 45.100 -0.242 0.000 1.050 352 G HN 0.455 nan 8.290 nan 0.000 0.519 353 H N 0.607 119.760 119.070 0.137 0.000 2.697 353 H HA 0.194 4.750 4.556 0.000 0.000 0.270 353 H C -1.577 173.850 175.328 0.165 0.000 1.188 353 H CA -1.368 54.758 56.048 0.131 0.000 1.322 353 H CB 2.107 31.930 29.762 0.101 0.000 1.405 353 H HN 0.217 nan 8.280 nan 0.000 0.502 354 P HA -0.200 nan 4.420 nan 0.000 0.219 354 P C 1.488 178.992 177.300 0.339 0.000 1.146 354 P CA 1.059 64.246 63.100 0.145 0.000 0.808 354 P CB 0.362 32.005 31.700 -0.094 0.000 0.779 355 E N -0.000 120.441 120.200 0.402 0.000 2.482 355 E HA 0.001 4.352 4.350 0.000 0.000 0.196 355 E C 1.063 177.773 176.600 0.182 0.000 1.047 355 E CA 0.805 57.395 56.400 0.317 0.000 0.869 355 E CB -0.728 29.142 29.700 0.284 0.000 0.836 355 E HN 0.069 nan 8.360 nan 0.000 0.520 356 A N 1.222 124.177 122.820 0.225 0.000 5.395 356 A HA -0.367 3.953 4.320 0.000 0.000 0.324 356 A C 0.882 178.537 177.584 0.119 0.000 1.813 356 A CA 2.573 54.720 52.037 0.183 0.000 0.714 356 A CB -1.956 17.170 19.000 0.210 0.000 1.374 356 A HN 1.083 nan 8.150 nan 0.000 0.390 357 S N -0.734 115.023 115.700 0.094 0.000 3.530 357 S HA -0.027 4.443 4.470 0.000 0.000 0.472 357 S C -1.882 172.729 174.600 0.018 0.000 0.818 357 S CA 0.946 59.168 58.200 0.036 0.000 1.367 357 S CB -0.936 62.276 63.200 0.021 0.000 0.912 357 S HN 1.137 nan 8.310 nan 0.000 0.672 358 P HA 0.819 nan 4.420 nan 0.000 0.283 358 P C 0.558 177.897 177.300 0.065 0.000 1.278 358 P CA 0.650 63.761 63.100 0.019 0.000 0.834 358 P CB 1.249 32.942 31.700 -0.012 0.000 1.150 359 G N -0.466 108.381 108.800 0.077 0.000 2.381 359 G HA2 0.083 4.043 3.960 0.000 0.000 0.672 359 G HA3 0.083 4.043 3.960 0.000 0.000 0.672 359 G C -3.257 171.729 174.900 0.144 0.000 1.324 359 G CA -0.961 44.199 45.100 0.099 0.000 0.975 359 G HN 0.471 nan 8.290 nan 0.000 0.593 360 P HA 0.230 nan 4.420 nan 0.000 0.267 360 P C 0.213 177.669 177.300 0.260 0.000 1.200 360 P CA 0.131 63.288 63.100 0.095 0.000 0.772 360 P CB 0.112 31.856 31.700 0.073 0.000 0.855 361 H N -0.295 118.816 119.070 0.068 0.000 2.529 361 H HA 0.027 4.583 4.556 0.000 0.000 0.277 361 H C 0.496 175.865 175.328 0.068 0.000 1.004 361 H CA -0.166 55.928 56.048 0.076 0.000 1.167 361 H CB 0.155 29.960 29.762 0.071 0.000 1.445 361 H HN 0.413 nan 8.280 nan 0.000 0.554 362 D N 1.363 121.866 120.400 0.172 0.000 2.228 362 D HA -0.134 4.506 4.640 0.000 0.000 0.203 362 D C 1.861 178.195 176.300 0.056 0.000 0.988 362 D CA 1.000 55.061 54.000 0.101 0.000 0.864 362 D CB 0.079 40.925 40.800 0.077 0.000 0.928 362 D HN 0.437 nan 8.370 nan 0.000 0.469 363 A N -0.239 122.607 122.820 0.044 0.000 2.348 363 A HA 0.516 4.836 4.320 0.000 0.000 0.224 363 A C 2.019 179.590 177.584 -0.022 0.000 1.227 363 A CA 0.630 52.614 52.037 -0.088 0.000 0.885 363 A CB 0.027 18.916 19.000 -0.186 0.000 0.933 363 A HN 0.137 nan 8.150 nan 0.000 0.506 364 A N 1.552 124.440 122.820 0.112 0.000 1.933 364 A HA -0.011 4.309 4.320 0.000 0.000 0.218 364 A C -0.040 177.699 177.584 0.258 0.000 1.175 364 A CA 1.640 53.830 52.037 0.255 0.000 0.628 364 A CB -1.371 17.730 19.000 0.167 0.000 0.814 364 A HN 0.407 nan 8.150 nan 0.000 0.444 365 P HA -0.152 nan 4.420 nan 0.000 0.222 365 P C 1.200 178.549 177.300 0.083 0.000 1.142 365 P CA 0.751 63.911 63.100 0.100 0.000 0.788 365 P CB -0.196 31.534 31.700 0.050 0.000 0.767 366 L N -2.855 118.361 121.223 -0.011 0.000 2.261 366 L HA -0.152 4.188 4.340 0.000 0.000 0.216 366 L C 2.132 178.913 176.870 -0.148 0.000 1.114 366 L CA 1.439 56.221 54.840 -0.097 0.000 0.777 366 L CB -0.806 41.066 42.059 -0.310 0.000 0.910 366 L HN -0.097 nan 8.230 nan 0.000 0.440 367 F N -0.496 119.460 119.950 0.010 0.000 2.234 367 F HA -0.139 4.388 4.527 0.000 0.000 0.296 367 F C 2.261 178.113 175.800 0.087 0.000 1.089 367 F CA 0.987 59.021 58.000 0.056 0.000 1.343 367 F CB -0.374 38.684 39.000 0.097 0.000 1.040 367 F HN 0.102 nan 8.300 nan 0.000 0.498 368 D N -1.002 119.554 120.400 0.261 0.000 2.123 368 D HA -0.248 4.392 4.640 0.000 0.000 0.196 368 D C 2.022 178.384 176.300 0.103 0.000 0.992 368 D CA 1.682 55.775 54.000 0.155 0.000 0.833 368 D CB -0.729 40.140 40.800 0.116 0.000 0.954 368 D HN 0.295 nan 8.370 nan 0.000 0.455 369 H N -0.130 118.925 119.070 -0.025 0.000 2.387 369 H HA -0.159 4.397 4.556 0.000 0.000 0.299 369 H C 1.801 177.070 175.328 -0.099 0.000 1.099 369 H CA 1.181 57.135 56.048 -0.156 0.000 1.315 369 H CB -0.514 29.006 29.762 -0.403 0.000 1.380 369 H HN 0.054 nan 8.280 nan 0.000 0.513 370 F N 0.856 120.681 119.950 -0.208 0.000 2.134 370 F HA -0.140 4.388 4.527 0.000 0.000 0.299 370 F C 2.136 177.822 175.800 -0.191 0.000 1.097 370 F CA 1.123 59.024 58.000 -0.164 0.000 1.264 370 F CB -0.601 38.323 39.000 -0.127 0.000 1.001 370 F HN 0.173 nan 8.300 nan 0.000 0.479 371 I N 0.208 120.638 120.570 -0.233 0.000 2.163 371 I HA -0.295 3.875 4.170 0.000 0.000 0.243 371 I C 2.404 178.289 176.117 -0.387 0.000 1.085 371 I CA 1.609 62.669 61.300 -0.401 0.000 1.347 371 I CB -1.327 36.571 38.000 -0.171 0.000 1.044 371 I HN 0.261 nan 8.210 nan 0.000 0.408 372 E N 1.106 121.167 120.200 -0.232 0.000 2.086 372 E HA -0.248 4.102 4.350 0.000 0.000 0.200 372 E C 2.427 178.897 176.600 -0.217 0.000 1.012 372 E CA 1.452 57.748 56.400 -0.174 0.000 0.812 372 E CB -0.085 29.546 29.700 -0.116 0.000 0.743 372 E HN 0.447 nan 8.360 nan 0.000 0.453 373 L N 0.369 121.409 121.223 -0.306 0.000 2.083 373 L HA -0.202 4.138 4.340 0.000 0.000 0.209 373 L C 2.467 179.216 176.870 -0.201 0.000 1.083 373 L CA 0.914 55.607 54.840 -0.245 0.000 0.752 373 L CB -0.330 41.571 42.059 -0.264 0.000 0.899 373 L HN 0.247 nan 8.230 nan 0.000 0.433 374 I N -0.694 119.653 120.570 -0.372 0.000 2.406 374 I HA -0.197 3.973 4.170 0.000 0.000 0.249 374 I C 2.328 178.282 176.117 -0.271 0.000 1.122 374 I CA 0.936 62.010 61.300 -0.377 0.000 1.431 374 I CB -0.165 37.386 38.000 -0.750 0.000 1.087 374 I HN 0.254 nan 8.210 nan 0.000 0.424 375 E N 0.602 120.598 120.200 -0.340 0.000 2.106 375 E HA -0.283 4.067 4.350 0.000 0.000 0.192 375 E C 2.161 178.734 176.600 -0.044 0.000 0.984 375 E CA 1.037 57.337 56.400 -0.166 0.000 0.806 375 E CB -0.029 29.604 29.700 -0.112 0.000 0.750 375 E HN 0.461 nan 8.360 nan 0.000 0.458 376 Q N -0.011 119.764 119.800 -0.042 0.000 2.167 376 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 376 Q C 1.905 177.931 176.000 0.043 0.000 0.970 376 Q CA 1.134 56.937 55.803 0.000 0.000 0.855 376 Q CB -0.150 28.587 28.738 -0.001 0.000 0.911 376 Q HN 0.441 nan 8.270 nan 0.000 0.438 377 Y N 0.643 120.898 120.300 -0.075 0.000 2.314 377 Y HA -0.050 4.500 4.550 0.000 0.000 0.293 377 Y C 1.960 177.845 175.900 -0.025 0.000 1.129 377 Y CA 1.269 59.341 58.100 -0.047 0.000 1.201 377 Y CB 0.213 38.635 38.460 -0.065 0.000 0.999 377 Y HN 0.018 nan 8.280 nan 0.000 0.541 378 R N 0.217 120.661 120.500 -0.094 0.000 2.153 378 R HA -0.058 4.282 4.340 0.000 0.000 0.218 378 R C 2.182 178.420 176.300 -0.103 0.000 1.072 378 R CA 1.025 57.049 56.100 -0.127 0.000 0.990 378 R CB -0.077 30.242 30.300 0.031 0.000 0.889 378 R HN 0.267 nan 8.270 nan 0.000 0.452 379 K N -0.017 120.346 120.400 -0.062 0.000 2.097 379 K HA -0.047 4.273 4.320 0.000 0.000 0.206 379 K C 0.724 177.280 176.600 -0.073 0.000 1.049 379 K CA 1.116 57.378 56.287 -0.043 0.000 0.933 379 K CB -0.007 32.482 32.500 -0.019 0.000 0.717 379 K HN 0.129 nan 8.250 nan 0.000 0.442 380 T N 0.000 114.485 114.554 -0.116 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.019 62.100 -0.135 0.000 1.349 380 T CB 0.000 68.801 68.868 -0.112 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658