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 1mky_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATVLIVGRPN VGKSTLFNKL VKXXXXXXXX XXXXXXDPVQ DTVEWYGKTF DATA SEQUENCE KLVDTCGVFD NPQDIISQKX KEVTLNXIRE ADLVLFVVDG KRGITKEDES DATA SEQUENCE LADFLRKSTV DTILVANKAE NLREFEREVK PELYSLGFGE PIPVSAEHNI DATA SEQUENCE NLDTXLETII KKLEEKGLDL ESKPEITDAI KVAIVGRPNV GKSTLFNAIL DATA SEQUENCE NKERALVSPI PXXXXXXVDD EVFIDGRKYV FVDTAGLXXX XXXXXXXXEK DATA SEQUENCE YSNYRVVDSI EKADVVVIVL DATQGITRQD QRXAGLXERR GRASVVVFNK DATA SEQUENCE WDLVVHREKR YDEFTKLFRE KLYFIDYSPL IFTSADKGWN IDRXIDAXNL DATA SEQUENCE AYASYTTKVP SSAINSALQK VLAFTNLPRG LKIFFGVQVD IKPPTFLFFV DATA SEQUENCE NSIEKVKNPQ KIFLRKLIRD YVFPFEGSPI FLKFKRSR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.640 177.584 0.093 0.000 1.274 2 A CA 0.000 52.072 52.037 0.058 0.000 0.836 2 A CB 0.000 19.023 19.000 0.039 0.000 0.831 3 T N 1.227 115.809 114.554 0.046 0.000 2.848 3 T HA 0.614 4.965 4.350 0.002 0.000 0.285 3 T C -0.868 173.846 174.700 0.023 0.000 0.995 3 T CA -0.430 61.716 62.100 0.077 0.000 0.970 3 T CB 1.480 70.387 68.868 0.064 0.000 0.976 3 T HN 0.905 nan 8.240 nan 0.000 0.441 4 V N 4.752 124.709 119.914 0.071 0.000 2.448 4 V HA 0.519 4.640 4.120 0.002 0.000 0.295 4 V C -0.436 175.718 176.094 0.099 0.000 1.025 4 V CA -0.849 61.452 62.300 0.002 0.000 0.859 4 V CB 1.579 33.336 31.823 -0.110 0.000 0.988 4 V HN 0.713 nan 8.190 nan 0.000 0.431 5 L N 5.610 126.869 121.223 0.061 0.000 2.307 5 L HA 0.609 4.950 4.340 0.002 0.000 0.284 5 L C -0.529 176.400 176.870 0.099 0.000 1.023 5 L CA -0.541 54.362 54.840 0.106 0.000 0.810 5 L CB 1.974 44.090 42.059 0.094 0.000 1.231 5 L HN 0.470 nan 8.230 nan 0.000 0.423 6 I N 3.566 124.224 120.570 0.148 0.000 2.315 6 I HA 0.354 4.525 4.170 0.002 0.000 0.291 6 I C -0.353 175.851 176.117 0.146 0.000 1.006 6 I CA -0.462 60.924 61.300 0.143 0.000 1.265 6 I CB 1.694 39.802 38.000 0.180 0.000 1.387 6 I HN 0.242 nan 8.210 nan 0.000 0.475 7 V N 5.039 125.037 119.914 0.141 0.000 2.769 7 V HA 0.967 5.088 4.120 0.002 0.000 0.312 7 V C 0.192 176.431 176.094 0.241 0.000 1.061 7 V CA -0.437 61.960 62.300 0.162 0.000 0.931 7 V CB 1.885 33.728 31.823 0.034 0.000 1.010 7 V HN 0.986 nan 8.190 nan 0.000 0.433 8 G N 3.090 112.029 108.800 0.231 0.000 2.361 8 G HA2 0.374 4.335 3.960 0.002 0.000 0.299 8 G HA3 0.374 4.335 3.960 0.002 0.000 0.299 8 G C -1.098 173.911 174.900 0.181 0.000 1.544 8 G CA -0.931 44.331 45.100 0.270 0.000 0.860 8 G HN 0.913 nan 8.290 nan 0.000 0.610 9 R N 0.189 120.792 120.500 0.173 0.000 2.726 9 R HA 0.510 4.851 4.340 0.002 0.000 0.272 9 R C -2.414 173.937 176.300 0.085 0.000 1.097 9 R CA -0.982 55.188 56.100 0.116 0.000 1.198 9 R CB -0.189 30.177 30.300 0.110 0.000 1.114 9 R HN 0.239 nan 8.270 nan 0.000 0.550 10 P HA 0.013 nan 4.420 nan 0.000 0.267 10 P C -0.939 176.392 177.300 0.051 0.000 1.200 10 P CA 0.292 63.424 63.100 0.053 0.000 0.772 10 P CB 0.240 31.966 31.700 0.043 0.000 0.855 11 N N -0.987 117.741 118.700 0.047 0.000 2.776 11 N HA -0.164 4.578 4.740 0.002 0.000 0.249 11 N C 0.352 175.888 175.510 0.043 0.000 1.111 11 N CA 0.483 53.559 53.050 0.044 0.000 0.711 11 N CB -1.794 36.717 38.487 0.040 0.000 1.065 11 N HN 0.292 nan 8.380 nan 0.000 0.556 12 V N -4.178 115.764 119.914 0.046 0.000 3.621 12 V HA 0.617 4.738 4.120 0.002 0.000 0.285 12 V C 1.522 177.639 176.094 0.037 0.000 1.346 12 V CA 0.867 63.190 62.300 0.038 0.000 1.104 12 V CB 0.619 32.465 31.823 0.038 0.000 0.913 12 V HN 0.571 nan 8.190 nan 0.000 0.432 13 G N 0.954 109.783 108.800 0.048 0.000 2.131 13 G HA2 -0.236 3.725 3.960 0.002 0.000 0.201 13 G HA3 -0.236 3.725 3.960 0.002 0.000 0.201 13 G C 0.599 175.542 174.900 0.071 0.000 1.000 13 G CA 0.399 45.531 45.100 0.053 0.000 0.680 13 G HN 0.484 nan 8.290 nan 0.000 0.514 14 K N 0.791 121.238 120.400 0.078 0.000 2.063 14 K HA -0.124 4.197 4.320 0.002 0.000 0.208 14 K C 2.892 179.574 176.600 0.135 0.000 1.048 14 K CA 1.957 58.306 56.287 0.104 0.000 0.928 14 K CB -0.246 32.308 32.500 0.091 0.000 0.713 14 K HN 0.640 nan 8.250 nan 0.000 0.442 15 S N 0.588 116.350 115.700 0.104 0.000 2.356 15 S HA -0.137 4.334 4.470 0.002 0.000 0.223 15 S C 2.127 176.832 174.600 0.176 0.000 1.032 15 S CA 1.697 59.973 58.200 0.127 0.000 1.005 15 S CB -0.796 62.453 63.200 0.081 0.000 0.867 15 S HN 0.170 nan 8.310 nan 0.000 0.449 16 T N 2.960 117.584 114.554 0.118 0.000 2.746 16 T HA 0.014 4.366 4.350 0.002 0.000 0.267 16 T C 1.716 176.480 174.700 0.106 0.000 1.039 16 T CA 1.367 63.524 62.100 0.095 0.000 1.142 16 T CB -0.620 68.282 68.868 0.057 0.000 0.866 16 T HN 0.291 nan 8.240 nan 0.000 0.444 17 L N 0.643 121.936 121.223 0.117 0.000 2.046 17 L HA 0.067 4.408 4.340 0.002 0.000 0.208 17 L C 2.036 178.990 176.870 0.140 0.000 1.077 17 L CA 1.558 56.464 54.840 0.108 0.000 0.747 17 L CB -0.879 41.242 42.059 0.104 0.000 0.896 17 L HN 0.242 nan 8.230 nan 0.000 0.432 18 F N 0.623 120.603 119.950 0.051 0.000 2.069 18 F HA -0.271 4.257 4.527 0.002 0.000 0.298 18 F C 2.317 178.143 175.800 0.044 0.000 1.113 18 F CA 2.086 60.121 58.000 0.058 0.000 1.214 18 F CB -0.496 38.545 39.000 0.068 0.000 0.978 18 F HN 0.228 nan 8.300 nan 0.000 0.474 19 N N 0.623 119.448 118.700 0.208 0.000 2.205 19 N HA -0.197 4.544 4.740 0.002 0.000 0.186 19 N C 1.783 177.272 175.510 -0.036 0.000 1.015 19 N CA 1.293 54.386 53.050 0.072 0.000 0.862 19 N CB -0.439 38.133 38.487 0.142 0.000 0.986 19 N HN 0.233 nan 8.380 nan 0.000 0.429 20 K N 1.045 121.439 120.400 -0.009 0.000 2.057 20 K HA 0.120 4.441 4.320 0.002 0.000 0.206 20 K C 1.976 178.543 176.600 -0.055 0.000 1.050 20 K CA 0.611 56.886 56.287 -0.020 0.000 0.935 20 K CB -0.221 32.285 32.500 0.010 0.000 0.715 20 K HN 0.117 nan 8.250 nan 0.000 0.439 21 L N 0.087 121.256 121.223 -0.090 0.000 2.109 21 L HA -0.085 4.256 4.340 0.002 0.000 0.207 21 L C 2.085 178.833 176.870 -0.203 0.000 1.086 21 L CA 1.018 55.790 54.840 -0.113 0.000 0.760 21 L CB -0.416 41.588 42.059 -0.091 0.000 0.910 21 L HN 0.098 nan 8.230 nan 0.000 0.437 22 V N -4.045 115.674 119.914 -0.326 0.000 3.406 22 V HA 0.138 4.259 4.120 0.002 0.000 0.263 22 V C 0.821 176.797 176.094 -0.195 0.000 1.172 22 V CA -0.328 61.773 62.300 -0.333 0.000 1.140 22 V CB -0.546 30.956 31.823 -0.535 0.000 0.784 22 V HN 0.429 nan 8.190 nan 0.000 0.467 39 P HA 0.053 nan 4.420 nan 0.000 0.270 39 P C 0.997 178.329 177.300 0.054 0.000 1.227 39 P CA -0.337 62.846 63.100 0.140 0.000 0.788 39 P CB 0.667 32.459 31.700 0.153 0.000 0.926 40 V N -2.482 117.452 119.914 0.034 0.000 3.643 40 V HA 0.234 4.355 4.120 0.002 0.000 0.280 40 V C 0.360 176.366 176.094 -0.148 0.000 1.351 40 V CA 0.535 62.693 62.300 -0.237 0.000 1.073 40 V CB -0.547 31.227 31.823 -0.080 0.000 0.863 40 V HN 0.500 nan 8.190 nan 0.000 0.436 41 Q N 0.183 120.091 119.800 0.179 0.000 2.331 41 Q HA 0.571 4.912 4.340 0.002 0.000 0.272 41 Q C -1.874 174.379 176.000 0.421 0.000 1.062 41 Q CA -0.429 55.578 55.803 0.339 0.000 0.806 41 Q CB 2.584 31.455 28.738 0.221 0.000 1.312 41 Q HN 0.482 nan 8.270 nan 0.000 0.431 42 D N 0.521 121.151 120.400 0.384 0.000 2.713 42 D HA 0.302 4.943 4.640 0.002 0.000 0.306 42 D C -1.408 174.910 176.300 0.029 0.000 1.299 42 D CA 0.001 54.104 54.000 0.171 0.000 0.823 42 D CB 2.012 42.865 40.800 0.090 0.000 1.353 42 D HN 0.629 nan 8.370 nan 0.000 0.447 43 T N -1.640 112.880 114.554 -0.056 0.000 2.895 43 T HA 0.711 5.062 4.350 0.002 0.000 0.283 43 T C -0.295 174.239 174.700 -0.276 0.000 1.014 43 T CA -0.594 61.423 62.100 -0.139 0.000 1.037 43 T CB 1.304 70.120 68.868 -0.087 0.000 1.006 43 T HN 0.090 nan 8.240 nan 0.000 0.468 44 V N 2.550 122.170 119.914 -0.491 0.000 2.459 44 V HA 0.549 4.670 4.120 0.002 0.000 0.295 44 V C 0.033 175.851 176.094 -0.460 0.000 1.029 44 V CA -0.773 61.175 62.300 -0.587 0.000 0.874 44 V CB 1.461 32.644 31.823 -1.067 0.000 0.985 44 V HN 0.990 nan 8.190 nan 0.000 0.438 45 E N 4.468 124.534 120.200 -0.223 0.000 2.195 45 E HA 0.267 4.618 4.350 0.002 0.000 0.271 45 E C -1.751 174.880 176.600 0.052 0.000 0.923 45 E CA -0.655 55.691 56.400 -0.090 0.000 0.790 45 E CB 2.046 31.692 29.700 -0.089 0.000 1.155 45 E HN 0.788 nan 8.360 nan 0.000 0.402 46 W N 6.957 128.196 121.300 -0.102 0.000 2.664 46 W HA 0.177 4.838 4.660 0.001 0.000 0.314 46 W C -1.232 175.333 176.519 0.075 0.000 1.010 46 W CA -0.599 56.722 57.345 -0.041 0.000 1.306 46 W CB 0.199 29.728 29.460 0.114 0.000 1.254 46 W HN 0.688 nan 8.180 nan 0.000 0.404 47 Y N 3.839 123.953 120.300 -0.310 0.000 3.305 47 Y HA -0.232 4.319 4.550 0.002 0.000 0.212 47 Y C 1.567 177.422 175.900 -0.076 0.000 1.248 47 Y CA 2.327 60.267 58.100 -0.266 0.000 1.359 47 Y CB -1.445 36.769 38.460 -0.410 0.000 1.407 47 Y HN 0.798 nan 8.280 nan 0.000 0.572 48 G N -1.303 107.515 108.800 0.030 0.000 2.225 48 G HA2 -0.321 3.640 3.960 0.002 0.000 0.254 48 G HA3 -0.321 3.640 3.960 0.002 0.000 0.254 48 G C 0.394 175.351 174.900 0.095 0.000 0.988 48 G CA 0.252 45.384 45.100 0.054 0.000 0.625 48 G HN 0.454 nan 8.290 nan 0.000 0.527 49 K N 0.983 121.483 120.400 0.167 0.000 2.098 49 K HA 0.662 4.983 4.320 0.002 0.000 0.258 49 K C 0.313 177.012 176.600 0.166 0.000 0.973 49 K CA 0.191 56.596 56.287 0.197 0.000 0.898 49 K CB 1.583 34.265 32.500 0.302 0.000 1.057 49 K HN 0.396 nan 8.250 nan 0.000 0.447 50 T N -1.220 113.414 114.554 0.134 0.000 2.864 50 T HA 0.747 5.098 4.350 0.002 0.000 0.299 50 T C -1.042 173.743 174.700 0.142 0.000 1.166 50 T CA -0.975 61.148 62.100 0.038 0.000 1.007 50 T CB 0.857 69.716 68.868 -0.016 0.000 1.219 50 T HN 0.528 nan 8.240 nan 0.000 0.506 51 F N -1.559 118.410 119.950 0.031 0.000 2.693 51 F HA 0.776 5.304 4.527 0.002 0.000 0.309 51 F C -1.214 174.595 175.800 0.016 0.000 1.129 51 F CA -1.469 56.541 58.000 0.017 0.000 0.948 51 F CB 1.219 40.224 39.000 0.007 0.000 1.315 51 F HN 0.655 nan 8.300 nan 0.000 0.447 52 K N 2.018 122.589 120.400 0.285 0.000 2.249 52 K HA 0.587 4.908 4.320 0.002 0.000 0.280 52 K C -1.370 175.425 176.600 0.325 0.000 1.033 52 K CA -0.677 55.726 56.287 0.192 0.000 0.946 52 K CB 1.570 34.147 32.500 0.128 0.000 1.005 52 K HN 0.641 nan 8.250 nan 0.000 0.469 53 L N 3.220 124.598 121.223 0.259 0.000 2.346 53 L HA 0.460 4.801 4.340 0.002 0.000 0.276 53 L C -1.420 175.710 176.870 0.434 0.000 1.006 53 L CA -0.659 54.391 54.840 0.349 0.000 0.817 53 L CB 2.026 44.235 42.059 0.251 0.000 1.272 53 L HN 0.357 nan 8.230 nan 0.000 0.421 54 V N 3.625 123.758 119.914 0.365 0.000 2.483 54 V HA 0.361 4.482 4.120 0.002 0.000 0.297 54 V C -1.013 175.190 176.094 0.181 0.000 1.027 54 V CA -0.730 61.730 62.300 0.265 0.000 0.855 54 V CB 1.677 33.608 31.823 0.180 0.000 0.995 54 V HN 0.729 nan 8.190 nan 0.000 0.424 55 D N 3.390 123.762 120.400 -0.047 0.000 2.365 55 D HA 0.137 4.779 4.640 0.002 0.000 0.237 55 D C 1.354 177.630 176.300 -0.040 0.000 1.190 55 D CA 0.043 53.985 54.000 -0.097 0.000 0.867 55 D CB 1.742 42.289 40.800 -0.421 0.000 1.050 55 D HN 0.717 nan 8.370 nan 0.000 0.491 56 T N 0.260 114.852 114.554 0.062 0.000 3.160 56 T HA 0.009 4.360 4.350 0.002 0.000 0.257 56 T C 1.616 176.317 174.700 0.002 0.000 1.147 56 T CA 0.197 62.337 62.100 0.066 0.000 1.064 56 T CB -0.874 68.138 68.868 0.240 0.000 0.949 56 T HN 0.611 nan 8.240 nan 0.000 0.526 57 C N 0.653 119.953 119.300 0.001 0.000 0.517 57 C HA -0.224 4.237 4.460 0.002 0.000 0.032 57 C C 2.482 177.472 174.990 0.000 0.000 0.265 57 C CA 0.634 59.646 59.018 -0.010 0.000 0.530 57 C CB -1.476 26.237 27.740 -0.045 0.000 3.212 57 C HN 0.727 nan 8.230 nan 0.000 1.114 58 G N -0.636 108.140 108.800 -0.040 0.000 3.575 58 G HA2 0.402 4.363 3.960 0.002 0.000 0.273 58 G HA3 0.402 4.363 3.960 0.002 0.000 0.273 58 G C 0.801 175.625 174.900 -0.127 0.000 1.053 58 G CA 0.858 45.931 45.100 -0.046 0.000 0.803 58 G HN 0.693 nan 8.290 nan 0.000 0.528 59 V N 0.213 119.984 119.914 -0.238 0.000 2.392 59 V HA -0.139 3.982 4.120 0.002 0.000 0.249 59 V C 1.817 177.520 176.094 -0.653 0.000 1.059 59 V CA 1.520 63.524 62.300 -0.493 0.000 1.051 59 V CB -0.534 30.836 31.823 -0.756 0.000 0.658 59 V HN 0.419 nan 8.190 nan 0.000 0.455 60 F N -1.077 118.779 119.950 -0.156 0.000 2.641 60 F HA 0.301 4.829 4.527 0.002 0.000 0.302 60 F C 0.713 176.353 175.800 -0.267 0.000 1.098 60 F CA -1.077 56.741 58.000 -0.303 0.000 1.318 60 F CB -0.315 38.502 39.000 -0.305 0.000 1.035 60 F HN 0.099 nan 8.300 nan 0.000 0.551 61 D N 1.001 121.371 120.400 -0.049 0.000 2.399 61 D HA -0.013 4.628 4.640 0.002 0.000 0.241 61 D C 0.465 176.729 176.300 -0.060 0.000 1.133 61 D CA 0.394 54.377 54.000 -0.028 0.000 0.890 61 D CB 0.240 41.031 40.800 -0.014 0.000 1.201 61 D HN 0.045 nan 8.370 nan 0.000 0.432 62 N N 1.360 120.041 118.700 -0.031 0.000 2.688 62 N HA -0.141 4.600 4.740 0.002 0.000 0.258 62 N C -1.772 173.696 175.510 -0.069 0.000 1.016 62 N CA 0.131 53.161 53.050 -0.032 0.000 0.747 62 N CB -0.612 37.860 38.487 -0.024 0.000 0.895 62 N HN 0.445 nan 8.380 nan 0.000 0.543 63 P HA -0.193 nan 4.420 nan 0.000 0.223 63 P C 1.476 178.743 177.300 -0.055 0.000 1.151 63 P CA 1.237 64.244 63.100 -0.155 0.000 0.787 63 P CB 0.242 31.780 31.700 -0.269 0.000 0.788 64 Q N -0.011 119.781 119.800 -0.014 0.000 2.436 64 Q HA -0.114 4.227 4.340 0.002 0.000 0.209 64 Q C 0.485 176.479 176.000 -0.009 0.000 0.965 64 Q CA 1.303 57.109 55.803 0.005 0.000 0.910 64 Q CB -0.930 27.819 28.738 0.019 0.000 0.980 64 Q HN 0.187 nan 8.270 nan 0.000 0.491 65 D N 0.960 121.345 120.400 -0.024 0.000 2.340 65 D HA 0.209 4.850 4.640 0.002 0.000 0.220 65 D C 0.129 176.406 176.300 -0.040 0.000 1.039 65 D CA 0.070 54.054 54.000 -0.027 0.000 0.866 65 D CB 0.198 40.982 40.800 -0.027 0.000 0.913 65 D HN 0.324 nan 8.370 nan 0.000 0.523 66 I N 1.709 122.249 120.570 -0.050 0.000 2.379 66 I HA 0.000 4.172 4.170 0.002 0.000 0.290 66 I C 1.212 177.302 176.117 -0.045 0.000 1.063 66 I CA -0.394 60.868 61.300 -0.063 0.000 1.351 66 I CB 1.121 39.073 38.000 -0.080 0.000 1.410 66 I HN -0.187 nan 8.210 nan 0.000 0.505 67 I N 3.154 123.695 120.570 -0.047 0.000 2.429 67 I HA -0.068 4.103 4.170 0.002 0.000 0.247 67 I C 1.567 177.661 176.117 -0.037 0.000 1.099 67 I CA 0.983 62.261 61.300 -0.036 0.000 1.422 67 I CB -0.717 37.263 38.000 -0.034 0.000 1.112 67 I HN 0.519 nan 8.210 nan 0.000 0.430 68 S N 1.466 117.135 115.700 -0.052 0.000 2.525 68 S HA -0.075 4.396 4.470 0.002 0.000 0.285 68 S C 1.068 175.640 174.600 -0.046 0.000 1.283 68 S CA -0.108 58.062 58.200 -0.050 0.000 1.072 68 S CB 1.040 64.199 63.200 -0.069 0.000 0.867 68 S HN 0.256 nan 8.310 nan 0.000 0.492 69 Q N 4.722 124.504 119.800 -0.031 0.000 2.079 69 Q HA 0.023 4.364 4.340 0.002 0.000 0.200 69 Q C 0.636 176.616 176.000 -0.033 0.000 0.974 69 Q CA 1.637 57.426 55.803 -0.024 0.000 0.840 69 Q CB -0.101 28.628 28.738 -0.014 0.000 0.898 69 Q HN 0.760 nan 8.270 nan 0.000 0.430 73 E N 2.062 122.251 120.200 -0.019 0.000 2.106 73 E HA -0.063 4.288 4.350 0.002 0.000 0.192 73 E C 1.639 178.225 176.600 -0.024 0.000 0.984 73 E CA 1.583 57.976 56.400 -0.011 0.000 0.806 73 E CB 0.010 29.700 29.700 -0.018 0.000 0.750 73 E HN 0.112 nan 8.360 nan 0.000 0.458 74 V N 0.247 120.111 119.914 -0.084 0.000 2.343 74 V HA -0.254 3.867 4.120 0.002 0.000 0.247 74 V C 2.251 178.291 176.094 -0.090 0.000 1.051 74 V CA 2.194 64.414 62.300 -0.133 0.000 1.036 74 V CB -0.773 30.859 31.823 -0.318 0.000 0.654 74 V HN 0.370 nan 8.190 nan 0.000 0.451 75 T N 0.258 114.768 114.554 -0.072 0.000 2.821 75 T HA -0.103 4.248 4.350 0.002 0.000 0.267 75 T C 1.888 176.775 174.700 0.312 0.000 1.046 75 T CA 1.353 63.499 62.100 0.077 0.000 1.139 75 T CB -0.249 68.626 68.868 0.011 0.000 0.871 75 T HN 0.282 nan 8.240 nan 0.000 0.454 76 L N 0.633 121.997 121.223 0.236 0.000 2.046 76 L HA -0.038 4.303 4.340 0.002 0.000 0.208 76 L C 1.498 178.417 176.870 0.081 0.000 1.077 76 L CA 0.596 55.539 54.840 0.172 0.000 0.747 76 L CB -0.570 41.524 42.059 0.058 0.000 0.896 76 L HN 0.250 nan 8.230 nan 0.000 0.432 80 R N 1.103 121.579 120.500 -0.040 0.000 2.339 80 R HA 0.069 4.410 4.340 0.002 0.000 0.199 80 R C 1.200 177.488 176.300 -0.020 0.000 1.018 80 R CA 1.061 57.131 56.100 -0.050 0.000 1.036 80 R CB -0.142 30.129 30.300 -0.048 0.000 0.899 80 R HN 0.492 nan 8.270 nan 0.000 0.473 81 E N 0.613 120.821 120.200 0.012 0.000 2.285 81 E HA 0.005 4.356 4.350 0.002 0.000 0.194 81 E C 0.247 176.855 176.600 0.012 0.000 0.997 81 E CA 0.187 56.600 56.400 0.022 0.000 0.845 81 E CB 0.242 29.973 29.700 0.051 0.000 0.782 81 E HN 0.248 nan 8.360 nan 0.000 0.491 82 A N 1.408 124.228 122.820 0.000 0.000 2.388 82 A HA 0.049 4.370 4.320 0.002 0.000 0.257 82 A C 0.434 177.993 177.584 -0.042 0.000 1.095 82 A CA -0.342 51.686 52.037 -0.015 0.000 0.791 82 A CB 0.473 19.457 19.000 -0.027 0.000 1.029 82 A HN -0.018 nan 8.150 nan 0.000 0.489 83 D N -0.103 120.268 120.400 -0.049 0.000 2.305 83 D HA 0.152 4.793 4.640 0.002 0.000 0.206 83 D C -0.297 175.948 176.300 -0.092 0.000 0.974 83 D CA 0.994 54.955 54.000 -0.065 0.000 0.871 83 D CB 0.340 41.100 40.800 -0.066 0.000 0.947 83 D HN 0.321 nan 8.370 nan 0.000 0.516 84 L N 0.290 121.450 121.223 -0.106 0.000 2.545 84 L HA 0.284 4.626 4.340 0.002 0.000 0.258 84 L C -1.697 175.105 176.870 -0.114 0.000 0.942 84 L CA -0.660 54.105 54.840 -0.126 0.000 0.855 84 L CB 2.375 44.330 42.059 -0.174 0.000 1.374 84 L HN -0.369 nan 8.230 nan 0.000 0.411 85 V N 5.052 124.892 119.914 -0.124 0.000 2.513 85 V HA 0.510 4.631 4.120 0.002 0.000 0.299 85 V C -0.330 175.707 176.094 -0.095 0.000 1.035 85 V CA -0.554 61.677 62.300 -0.115 0.000 0.889 85 V CB 1.809 33.521 31.823 -0.186 0.000 0.988 85 V HN 0.583 nan 8.190 nan 0.000 0.440 86 L N 5.310 126.514 121.223 -0.033 0.000 2.264 86 L HA 0.469 4.810 4.340 0.002 0.000 0.287 86 L C -0.462 176.454 176.870 0.078 0.000 1.039 86 L CA -0.082 54.759 54.840 0.002 0.000 0.829 86 L CB 0.819 42.894 42.059 0.026 0.000 1.211 86 L HN 0.609 nan 8.230 nan 0.000 0.427 87 F N 5.009 124.860 119.950 -0.165 0.000 2.368 87 F HA 0.372 4.901 4.527 0.002 0.000 0.362 87 F C -0.143 175.607 175.800 -0.084 0.000 1.137 87 F CA -0.987 56.916 58.000 -0.161 0.000 1.161 87 F CB 0.842 39.644 39.000 -0.330 0.000 1.265 87 F HN 0.112 nan 8.300 nan 0.000 0.530 88 V N 7.425 127.420 119.914 0.135 0.000 2.407 88 V HA 0.370 4.491 4.120 0.002 0.000 0.278 88 V C -0.027 175.984 176.094 -0.138 0.000 1.037 88 V CA -0.501 61.775 62.300 -0.040 0.000 0.900 88 V CB 1.113 32.960 31.823 0.041 0.000 0.983 88 V HN 0.607 nan 8.190 nan 0.000 0.459 89 V N 0.792 120.578 119.914 -0.213 0.000 3.074 89 V HA 0.657 4.778 4.120 0.002 0.000 0.314 89 V C -0.546 175.502 176.094 -0.076 0.000 1.117 89 V CA -0.926 61.269 62.300 -0.175 0.000 1.014 89 V CB 2.225 33.881 31.823 -0.279 0.000 1.057 89 V HN 0.697 nan 8.190 nan 0.000 0.438 90 D N 1.545 121.929 120.400 -0.028 0.000 2.365 90 D HA 0.328 4.969 4.640 0.002 0.000 0.237 90 D C 1.226 177.545 176.300 0.033 0.000 1.190 90 D CA 0.704 54.705 54.000 0.002 0.000 0.867 90 D CB 1.454 42.267 40.800 0.022 0.000 1.050 90 D HN 0.916 nan 8.370 nan 0.000 0.491 91 G N 3.644 112.453 108.800 0.015 0.000 2.559 91 G HA2 -0.198 3.763 3.960 0.002 0.000 0.216 91 G HA3 -0.198 3.763 3.960 0.002 0.000 0.216 91 G C 1.387 176.397 174.900 0.183 0.000 1.126 91 G CA 0.488 45.649 45.100 0.102 0.000 0.778 91 G HN 0.439 nan 8.290 nan 0.000 0.543 92 K N -0.409 120.045 120.400 0.090 0.000 2.172 92 K HA 0.117 4.438 4.320 0.002 0.000 0.203 92 K C 2.484 179.128 176.600 0.073 0.000 1.040 92 K CA 0.409 56.747 56.287 0.085 0.000 0.974 92 K CB -0.006 32.524 32.500 0.051 0.000 0.857 92 K HN 0.087 nan 8.250 nan 0.000 0.464 93 R N 0.983 121.517 120.500 0.057 0.000 2.062 93 R HA -0.034 4.307 4.340 0.002 0.000 0.231 93 R C 0.618 176.947 176.300 0.047 0.000 1.136 93 R CA 1.989 58.117 56.100 0.046 0.000 0.948 93 R CB -0.581 29.743 30.300 0.039 0.000 0.845 93 R HN 0.330 nan 8.270 nan 0.000 0.430 94 G N -0.697 108.136 108.800 0.054 0.000 2.466 94 G HA2 -0.191 3.770 3.960 0.002 0.000 0.316 94 G HA3 -0.191 3.770 3.960 0.002 0.000 0.316 94 G C -0.791 174.129 174.900 0.034 0.000 1.270 94 G CA -0.383 44.745 45.100 0.046 0.000 0.982 94 G HN 0.436 nan 8.290 nan 0.000 0.506 95 I N 1.647 122.234 120.570 0.029 0.000 2.648 95 I HA 0.513 4.685 4.170 0.002 0.000 0.284 95 I C 1.202 177.345 176.117 0.044 0.000 1.153 95 I CA 0.718 62.039 61.300 0.035 0.000 1.426 95 I CB 0.718 38.741 38.000 0.038 0.000 1.381 95 I HN 1.109 nan 8.210 nan 0.000 0.571 96 T N 3.955 118.543 114.554 0.056 0.000 2.907 96 T HA 0.417 4.768 4.350 0.002 0.000 0.290 96 T C 0.790 175.533 174.700 0.072 0.000 1.066 96 T CA -0.954 61.181 62.100 0.058 0.000 1.012 96 T CB 1.734 70.636 68.868 0.057 0.000 1.184 96 T HN 0.478 nan 8.240 nan 0.000 0.522 97 K N 0.658 121.095 120.400 0.063 0.000 2.147 97 K HA -0.051 4.270 4.320 0.002 0.000 0.205 97 K C 1.941 178.590 176.600 0.082 0.000 1.049 97 K CA 1.373 57.700 56.287 0.066 0.000 0.936 97 K CB -0.239 32.291 32.500 0.050 0.000 0.722 97 K HN 0.729 nan 8.250 nan 0.000 0.446 98 E N 0.792 121.042 120.200 0.083 0.000 2.106 98 E HA -0.143 4.208 4.350 0.002 0.000 0.192 98 E C 1.491 178.180 176.600 0.149 0.000 0.984 98 E CA 0.800 57.258 56.400 0.097 0.000 0.806 98 E CB 0.039 29.790 29.700 0.085 0.000 0.750 98 E HN 0.308 nan 8.360 nan 0.000 0.458 99 D N 0.919 121.421 120.400 0.169 0.000 2.144 99 D HA -0.151 4.490 4.640 0.002 0.000 0.199 99 D C 1.699 178.192 176.300 0.321 0.000 0.984 99 D CA 0.974 55.139 54.000 0.275 0.000 0.834 99 D CB -0.061 40.843 40.800 0.173 0.000 0.955 99 D HN 0.311 nan 8.370 nan 0.000 0.465 100 E N 0.779 121.100 120.200 0.203 0.000 2.106 100 E HA -0.120 4.231 4.350 0.002 0.000 0.192 100 E C 2.325 179.020 176.600 0.157 0.000 0.984 100 E CA 1.196 57.703 56.400 0.178 0.000 0.806 100 E CB 0.004 29.773 29.700 0.116 0.000 0.750 100 E HN 0.231 nan 8.360 nan 0.000 0.458 101 S N 1.116 116.894 115.700 0.130 0.000 2.383 101 S HA -0.086 4.385 4.470 0.002 0.000 0.227 101 S C 2.125 176.798 174.600 0.121 0.000 1.026 101 S CA 0.542 58.805 58.200 0.106 0.000 0.981 101 S CB -0.458 62.787 63.200 0.075 0.000 0.818 101 S HN 0.136 nan 8.310 nan 0.000 0.472 102 L N 1.387 122.685 121.223 0.124 0.000 2.056 102 L HA -0.031 4.310 4.340 0.002 0.000 0.207 102 L C 3.209 180.051 176.870 -0.047 0.000 1.078 102 L CA 1.167 56.035 54.840 0.048 0.000 0.749 102 L CB -0.858 41.215 42.059 0.024 0.000 0.901 102 L HN 0.471 nan 8.230 nan 0.000 0.433 103 A N 0.011 122.881 122.820 0.084 0.000 1.908 103 A HA -0.316 4.005 4.320 0.002 0.000 0.218 103 A C 1.947 179.631 177.584 0.167 0.000 1.181 103 A CA 2.249 54.420 52.037 0.224 0.000 0.627 103 A CB -0.734 18.564 19.000 0.495 0.000 0.818 103 A HN 0.465 nan 8.150 nan 0.000 0.445 104 D N -1.540 118.935 120.400 0.124 0.000 2.123 104 D HA -0.191 4.450 4.640 0.002 0.000 0.196 104 D C 1.644 177.983 176.300 0.065 0.000 0.992 104 D CA 1.636 55.682 54.000 0.076 0.000 0.833 104 D CB -0.238 40.609 40.800 0.079 0.000 0.954 104 D HN 0.390 nan 8.370 nan 0.000 0.455 105 F N 0.694 120.619 119.950 -0.041 0.000 2.102 105 F HA -0.055 4.473 4.527 0.002 0.000 0.298 105 F C 1.846 177.581 175.800 -0.108 0.000 1.105 105 F CA 1.216 59.170 58.000 -0.076 0.000 1.239 105 F CB -0.386 38.559 39.000 -0.092 0.000 0.991 105 F HN 0.001 nan 8.300 nan 0.000 0.474 106 L N 0.062 121.127 121.223 -0.264 0.000 2.046 106 L HA -0.213 4.128 4.340 0.002 0.000 0.208 106 L C 2.741 179.535 176.870 -0.128 0.000 1.077 106 L CA 1.500 56.137 54.840 -0.339 0.000 0.747 106 L CB -0.669 41.204 42.059 -0.309 0.000 0.896 106 L HN 0.074 nan 8.230 nan 0.000 0.432 107 R N 0.114 120.644 120.500 0.049 0.000 2.073 107 R HA -0.217 4.124 4.340 0.002 0.000 0.234 107 R C 2.336 178.565 176.300 -0.119 0.000 1.134 107 R CA 1.536 57.622 56.100 -0.023 0.000 0.952 107 R CB -0.332 29.896 30.300 -0.120 0.000 0.850 107 R HN 0.287 nan 8.270 nan 0.000 0.433 108 K N 0.981 121.280 120.400 -0.168 0.000 2.103 108 K HA -0.159 4.162 4.320 0.002 0.000 0.207 108 K C 2.132 178.584 176.600 -0.246 0.000 1.048 108 K CA 1.939 58.117 56.287 -0.181 0.000 0.930 108 K CB -0.074 32.330 32.500 -0.160 0.000 0.716 108 K HN 0.189 nan 8.250 nan 0.000 0.444 109 S N -0.243 115.211 115.700 -0.409 0.000 2.423 109 S HA -0.141 4.330 4.470 0.002 0.000 0.231 109 S C 1.183 175.646 174.600 -0.229 0.000 1.014 109 S CA 1.728 59.687 58.200 -0.402 0.000 0.965 109 S CB -0.784 62.040 63.200 -0.627 0.000 0.785 109 S HN 0.617 nan 8.310 nan 0.000 0.495 110 T N -2.387 112.065 114.554 -0.171 0.000 7.578 110 T HA -0.205 4.146 4.350 0.002 0.000 0.299 110 T C 0.108 174.757 174.700 -0.085 0.000 2.097 110 T CA 0.672 62.713 62.100 -0.097 0.000 3.248 110 T CB -2.765 66.054 68.868 -0.082 0.000 2.014 110 T HN 0.526 nan 8.240 nan 0.000 1.198 111 V N 2.663 122.499 119.914 -0.129 0.000 2.655 111 V HA 0.292 4.413 4.120 0.002 0.000 0.300 111 V C 0.903 176.950 176.094 -0.079 0.000 1.044 111 V CA -0.257 61.974 62.300 -0.116 0.000 1.095 111 V CB 0.662 32.387 31.823 -0.164 0.000 0.952 111 V HN 0.464 nan 8.190 nan 0.000 0.485 112 D N 3.154 123.516 120.400 -0.064 0.000 2.493 112 D HA 0.186 4.827 4.640 0.002 0.000 0.240 112 D C 0.176 176.429 176.300 -0.078 0.000 1.142 112 D CA 0.700 54.675 54.000 -0.041 0.000 0.872 112 D CB 0.666 41.437 40.800 -0.048 0.000 1.173 112 D HN 0.639 nan 8.370 nan 0.000 0.467 113 T N 2.312 116.830 114.554 -0.059 0.000 2.893 113 T HA 0.549 4.900 4.350 0.002 0.000 0.293 113 T C 0.179 174.811 174.700 -0.114 0.000 1.027 113 T CA -0.596 61.395 62.100 -0.181 0.000 0.988 113 T CB 1.187 69.740 68.868 -0.524 0.000 1.043 113 T HN 0.142 nan 8.240 nan 0.000 0.461 114 I N 3.005 123.503 120.570 -0.120 0.000 2.389 114 I HA 0.371 4.542 4.170 0.002 0.000 0.288 114 I C -0.795 175.283 176.117 -0.066 0.000 0.999 114 I CA -1.006 60.257 61.300 -0.063 0.000 1.129 114 I CB 1.713 39.675 38.000 -0.064 0.000 1.288 114 I HN 0.343 nan 8.210 nan 0.000 0.444 115 L N 8.828 130.029 121.223 -0.037 0.000 2.281 115 L HA 0.444 4.785 4.340 0.002 0.000 0.285 115 L C -0.651 176.165 176.870 -0.090 0.000 1.074 115 L CA 0.088 54.881 54.840 -0.078 0.000 0.817 115 L CB 1.109 43.153 42.059 -0.026 0.000 1.168 115 L HN 0.311 nan 8.230 nan 0.000 0.434 116 V N 5.457 125.297 119.914 -0.122 0.000 2.409 116 V HA 0.679 4.800 4.120 0.002 0.000 0.291 116 V C 0.187 176.200 176.094 -0.135 0.000 1.020 116 V CA -0.537 61.701 62.300 -0.103 0.000 0.848 116 V CB 1.361 33.145 31.823 -0.066 0.000 0.990 116 V HN 0.941 nan 8.190 nan 0.000 0.430 117 A N 4.109 126.841 122.820 -0.145 0.000 2.366 117 A HA 0.563 4.884 4.320 0.002 0.000 0.322 117 A C 0.079 177.524 177.584 -0.232 0.000 1.397 117 A CA -0.317 51.613 52.037 -0.178 0.000 0.984 117 A CB -0.153 18.727 19.000 -0.200 0.000 1.149 117 A HN 0.796 nan 8.150 nan 0.000 0.540 118 N N 1.447 120.063 118.700 -0.140 0.000 2.347 118 N HA 0.187 4.928 4.740 0.002 0.000 0.253 118 N C 0.173 175.615 175.510 -0.113 0.000 1.274 118 N CA 0.130 53.117 53.050 -0.106 0.000 0.941 118 N CB 0.164 38.627 38.487 -0.040 0.000 1.200 118 N HN 0.545 nan 8.380 nan 0.000 0.514 119 K N -1.487 118.872 120.400 -0.067 0.000 3.069 119 K HA -0.190 4.131 4.320 0.002 0.000 0.267 119 K C -0.756 175.778 176.600 -0.109 0.000 1.082 119 K CA 0.747 57.009 56.287 -0.043 0.000 0.782 119 K CB -2.018 30.478 32.500 -0.007 0.000 1.230 119 K HN 0.483 nan 8.250 nan 0.000 0.488 120 A N 1.064 123.755 122.820 -0.214 0.000 2.842 120 A HA 0.084 4.406 4.320 0.002 0.000 0.298 120 A C 1.642 179.100 177.584 -0.210 0.000 1.293 120 A CA -0.255 51.584 52.037 -0.329 0.000 0.959 120 A CB -0.036 18.470 19.000 -0.824 0.000 1.119 120 A HN 0.410 nan 8.150 nan 0.000 0.564 121 E N 0.235 120.340 120.200 -0.157 0.000 2.085 121 E HA -0.203 4.148 4.350 0.002 0.000 0.194 121 E C 0.352 176.888 176.600 -0.106 0.000 0.994 121 E CA 0.874 57.175 56.400 -0.165 0.000 0.801 121 E CB -0.442 29.068 29.700 -0.317 0.000 0.743 121 E HN 0.471 nan 8.360 nan 0.000 0.453 122 N N 1.371 120.031 118.700 -0.068 0.000 2.739 122 N HA -0.001 4.740 4.740 0.002 0.000 0.266 122 N C 0.734 176.274 175.510 0.050 0.000 1.168 122 N CA -0.152 52.892 53.050 -0.011 0.000 1.055 122 N CB 0.437 38.927 38.487 0.005 0.000 1.393 122 N HN 0.077 nan 8.380 nan 0.000 0.514 123 L N 3.823 125.072 121.223 0.045 0.000 2.043 123 L HA -0.231 4.111 4.340 0.002 0.000 0.212 123 L C 2.671 179.635 176.870 0.157 0.000 1.075 123 L CA 2.304 57.214 54.840 0.116 0.000 0.752 123 L CB -0.568 41.535 42.059 0.073 0.000 0.891 123 L HN 0.580 nan 8.230 nan 0.000 0.432 124 R N -0.201 120.353 120.500 0.089 0.000 2.073 124 R HA -0.194 4.147 4.340 0.002 0.000 0.234 124 R C 2.212 178.553 176.300 0.068 0.000 1.134 124 R CA 1.823 57.964 56.100 0.068 0.000 0.952 124 R CB -1.508 28.816 30.300 0.041 0.000 0.850 124 R HN 0.714 nan 8.270 nan 0.000 0.433 125 E N -1.043 119.203 120.200 0.077 0.000 2.072 125 E HA -0.144 4.208 4.350 0.002 0.000 0.191 125 E C 1.904 178.561 176.600 0.096 0.000 0.985 125 E CA 1.227 57.668 56.400 0.068 0.000 0.801 125 E CB -0.264 29.474 29.700 0.063 0.000 0.750 125 E HN 0.581 nan 8.360 nan 0.000 0.452 126 F N 2.261 122.208 119.950 -0.005 0.000 2.046 126 F HA -0.184 4.344 4.527 0.001 0.000 0.297 126 F C 1.878 177.680 175.800 0.004 0.000 1.123 126 F CA 2.164 60.160 58.000 -0.006 0.000 1.199 126 F CB -0.340 38.652 39.000 -0.013 0.000 0.972 126 F HN 0.023 nan 8.300 nan 0.000 0.474 127 E N -0.276 119.831 120.200 -0.155 0.000 2.265 127 E HA -0.228 4.123 4.350 0.002 0.000 0.196 127 E C 2.290 178.787 176.600 -0.171 0.000 0.996 127 E CA 0.970 57.222 56.400 -0.246 0.000 0.832 127 E CB -0.242 29.442 29.700 -0.026 0.000 0.756 127 E HN 0.472 nan 8.360 nan 0.000 0.491 128 R N 0.634 121.076 120.500 -0.097 0.000 2.075 128 R HA -0.055 4.286 4.340 0.002 0.000 0.220 128 R C 1.838 178.094 176.300 -0.073 0.000 1.118 128 R CA 0.827 56.890 56.100 -0.062 0.000 0.986 128 R CB 0.354 30.641 30.300 -0.021 0.000 0.884 128 R HN -0.001 nan 8.270 nan 0.000 0.439 129 E N -0.319 119.837 120.200 -0.072 0.000 2.216 129 E HA -0.007 4.344 4.350 0.002 0.000 0.192 129 E C 1.765 178.315 176.600 -0.083 0.000 0.973 129 E CA 0.830 57.198 56.400 -0.053 0.000 0.851 129 E CB 0.746 30.441 29.700 -0.008 0.000 0.804 129 E HN 0.191 nan 8.360 nan 0.000 0.477 130 V N 0.466 120.273 119.914 -0.179 0.000 3.090 130 V HA 0.028 4.150 4.120 0.002 0.000 0.237 130 V C 2.242 178.125 176.094 -0.352 0.000 1.209 130 V CA 0.341 62.528 62.300 -0.189 0.000 1.209 130 V CB 0.064 31.878 31.823 -0.015 0.000 0.971 130 V HN 0.049 nan 8.190 nan 0.000 0.477 131 K N 1.078 121.001 120.400 -0.797 0.000 2.059 131 K HA -0.239 4.082 4.320 0.002 0.000 0.212 131 K C -0.376 176.114 176.600 -0.184 0.000 1.050 131 K CA 2.432 58.303 56.287 -0.694 0.000 0.927 131 K CB -1.061 30.962 32.500 -0.794 0.000 0.714 131 K HN 0.361 nan 8.250 nan 0.000 0.447 132 P HA -0.241 nan 4.420 nan 0.000 0.214 132 P C 0.747 178.134 177.300 0.145 0.000 1.163 132 P CA 2.080 65.252 63.100 0.120 0.000 0.889 132 P CB -0.169 31.539 31.700 0.012 0.000 0.790 133 E N -0.042 120.179 120.200 0.036 0.000 2.204 133 E HA -0.139 4.212 4.350 0.002 0.000 0.195 133 E C 1.781 178.409 176.600 0.047 0.000 0.990 133 E CA 0.883 57.308 56.400 0.042 0.000 0.821 133 E CB -1.145 28.564 29.700 0.014 0.000 0.750 133 E HN 0.232 nan 8.360 nan 0.000 0.477 134 L N -0.064 121.156 121.223 -0.005 0.000 2.362 134 L HA -0.104 4.238 4.340 0.002 0.000 0.219 134 L C 1.828 178.671 176.870 -0.044 0.000 1.134 134 L CA 0.781 55.592 54.840 -0.047 0.000 0.807 134 L CB -0.454 41.542 42.059 -0.105 0.000 0.927 134 L HN 0.118 nan 8.230 nan 0.000 0.447 135 Y N 0.230 120.534 120.300 0.007 0.000 2.352 135 Y HA -0.220 4.331 4.550 0.002 0.000 0.292 135 Y C 2.973 178.879 175.900 0.011 0.000 1.136 135 Y CA 1.398 59.505 58.100 0.013 0.000 1.227 135 Y CB -0.362 38.094 38.460 -0.008 0.000 0.991 135 Y HN 0.278 nan 8.280 nan 0.000 0.545 136 S N -0.485 115.308 115.700 0.155 0.000 2.507 136 S HA -0.114 4.357 4.470 0.002 0.000 0.235 136 S C 1.640 176.285 174.600 0.074 0.000 0.988 136 S CA 0.691 58.946 58.200 0.092 0.000 0.944 136 S CB -0.782 62.461 63.200 0.071 0.000 0.762 136 S HN 0.515 nan 8.310 nan 0.000 0.526 137 L N 0.756 122.041 121.223 0.104 0.000 2.376 137 L HA 0.210 4.551 4.340 0.002 0.000 0.219 137 L C 2.036 178.906 176.870 0.000 0.000 1.133 137 L CA 0.561 55.501 54.840 0.167 0.000 0.816 137 L CB -0.915 41.336 42.059 0.320 0.000 0.933 137 L HN 0.615 nan 8.230 nan 0.000 0.449 138 G N -0.635 108.114 108.800 -0.085 0.000 2.132 138 G HA2 -0.302 3.659 3.960 0.002 0.000 0.234 138 G HA3 -0.302 3.659 3.960 0.002 0.000 0.234 138 G C 0.217 174.788 174.900 -0.548 0.000 0.989 138 G CA -0.129 44.782 45.100 -0.316 0.000 0.676 138 G HN 0.298 nan 8.290 nan 0.000 0.522 139 F N 1.289 121.287 119.950 0.079 0.000 2.735 139 F HA 0.511 5.039 4.527 0.002 0.000 0.304 139 F C 1.597 177.418 175.800 0.035 0.000 1.119 139 F CA 0.379 58.417 58.000 0.063 0.000 1.280 139 F CB 0.566 39.630 39.000 0.106 0.000 0.994 139 F HN 0.835 nan 8.300 nan 0.000 0.520 140 G N 0.915 109.803 108.800 0.146 0.000 2.593 140 G HA2 -0.301 3.660 3.960 0.002 0.000 0.237 140 G HA3 -0.301 3.660 3.960 0.002 0.000 0.237 140 G C -0.203 174.686 174.900 -0.019 0.000 1.312 140 G CA -0.500 44.689 45.100 0.148 0.000 0.896 140 G HN 0.371 nan 8.290 nan 0.000 0.574 141 E N 1.917 122.112 120.200 -0.010 0.000 2.324 141 E HA 0.407 4.758 4.350 0.002 0.000 0.271 141 E C -1.505 175.011 176.600 -0.140 0.000 1.028 141 E CA -1.157 55.108 56.400 -0.225 0.000 0.890 141 E CB 0.587 30.321 29.700 0.057 0.000 1.004 141 E HN 0.409 nan 8.360 nan 0.000 0.431 142 P HA 0.100 nan 4.420 nan 0.000 0.274 142 P C -0.502 176.801 177.300 0.005 0.000 1.231 142 P CA 0.018 63.085 63.100 -0.055 0.000 0.790 142 P CB 0.784 32.480 31.700 -0.006 0.000 0.951 143 I N 4.092 124.647 120.570 -0.025 0.000 2.297 143 I HA 0.210 4.381 4.170 0.002 0.000 0.291 143 I C -1.905 174.153 176.117 -0.099 0.000 1.033 143 I CA -2.457 58.823 61.300 -0.033 0.000 1.253 143 I CB 1.446 39.422 38.000 -0.040 0.000 1.396 143 I HN 0.132 nan 8.210 nan 0.000 0.476 144 P HA 0.212 nan 4.420 nan 0.000 0.282 144 P C -0.679 176.486 177.300 -0.225 0.000 1.262 144 P CA -0.012 62.870 63.100 -0.364 0.000 0.773 144 P CB 1.654 33.078 31.700 -0.460 0.000 0.879 145 V N -0.029 119.750 119.914 -0.225 0.000 3.181 145 V HA 0.839 4.960 4.120 0.002 0.000 0.307 145 V C -1.054 174.979 176.094 -0.103 0.000 1.310 145 V CA -1.051 61.177 62.300 -0.120 0.000 1.067 145 V CB 1.851 33.633 31.823 -0.068 0.000 1.081 145 V HN 0.535 nan 8.190 nan 0.000 0.453 146 S N -0.114 115.568 115.700 -0.031 0.000 2.775 146 S HA 0.733 5.205 4.470 0.002 0.000 0.277 146 S C 0.603 175.238 174.600 0.059 0.000 1.156 146 S CA 0.226 58.443 58.200 0.029 0.000 1.081 146 S CB 1.135 64.378 63.200 0.072 0.000 1.054 146 S HN 1.852 nan 8.310 nan 0.000 0.482 147 A N 4.120 126.967 122.820 0.046 0.000 1.898 147 A HA 0.045 4.366 4.320 0.002 0.000 0.216 147 A C 1.682 179.284 177.584 0.029 0.000 1.181 147 A CA 1.549 53.610 52.037 0.039 0.000 0.620 147 A CB -0.648 18.377 19.000 0.041 0.000 0.819 147 A HN 0.761 nan 8.150 nan 0.000 0.442 148 E N -0.393 119.822 120.200 0.026 0.000 2.110 148 E HA -0.167 4.184 4.350 0.002 0.000 0.193 148 E C 1.300 177.778 176.600 -0.203 0.000 0.988 148 E CA 1.623 57.973 56.400 -0.083 0.000 0.804 148 E CB -0.284 29.353 29.700 -0.105 0.000 0.745 148 E HN 0.833 nan 8.360 nan 0.000 0.458 149 H N -0.904 118.166 119.070 0.001 0.000 2.549 149 H HA 0.226 4.783 4.556 0.002 0.000 0.279 149 H C -0.155 175.175 175.328 0.003 0.000 1.018 149 H CA 0.099 56.148 56.048 0.001 0.000 1.175 149 H CB 0.164 29.924 29.762 -0.003 0.000 1.485 149 H HN 0.004 nan 8.280 nan 0.000 0.543 150 N N 1.066 119.817 118.700 0.085 0.000 2.671 150 N HA -0.185 4.556 4.740 0.002 0.000 0.261 150 N C -1.347 174.203 175.510 0.066 0.000 1.053 150 N CA 0.273 53.359 53.050 0.060 0.000 0.732 150 N CB -1.348 37.164 38.487 0.042 0.000 0.887 150 N HN 0.446 nan 8.380 nan 0.000 0.546 151 I N 0.826 121.433 120.570 0.061 0.000 2.389 151 I HA 0.227 4.398 4.170 0.002 0.000 0.288 151 I C 1.190 177.318 176.117 0.018 0.000 0.999 151 I CA -0.865 60.458 61.300 0.037 0.000 1.129 151 I CB 1.580 39.591 38.000 0.017 0.000 1.288 151 I HN 0.342 nan 8.210 nan 0.000 0.444 152 N N 3.707 122.424 118.700 0.027 0.000 2.778 152 N HA -0.206 4.535 4.740 0.002 0.000 0.249 152 N C 0.651 176.177 175.510 0.027 0.000 1.069 152 N CA 0.886 53.950 53.050 0.023 0.000 0.831 152 N CB -0.722 37.761 38.487 -0.005 0.000 1.142 152 N HN 0.649 nan 8.380 nan 0.000 0.573 153 L N -0.223 121.025 121.223 0.042 0.000 2.141 153 L HA -0.131 4.210 4.340 0.002 0.000 0.209 153 L C 2.082 178.993 176.870 0.069 0.000 1.094 153 L CA 1.597 56.463 54.840 0.044 0.000 0.763 153 L CB -0.483 41.609 42.059 0.054 0.000 0.908 153 L HN 0.371 nan 8.230 nan 0.000 0.437 154 D N -1.220 119.256 120.400 0.127 0.000 2.144 154 D HA -0.098 4.543 4.640 0.002 0.000 0.200 154 D C 1.137 177.524 176.300 0.145 0.000 0.978 154 D CA 0.678 54.821 54.000 0.238 0.000 0.833 154 D CB -0.716 40.259 40.800 0.292 0.000 0.961 154 D HN 0.101 nan 8.370 nan 0.000 0.470 158 E N 0.483 120.337 120.200 -0.577 0.000 2.085 158 E HA -0.201 4.150 4.350 0.002 0.000 0.194 158 E C 1.471 177.941 176.600 -0.216 0.000 0.994 158 E CA 2.121 58.310 56.400 -0.352 0.000 0.801 158 E CB 0.203 29.901 29.700 -0.004 0.000 0.743 158 E HN 0.411 nan 8.360 nan 0.000 0.453 159 T N 0.882 115.336 114.554 -0.166 0.000 2.821 159 T HA -0.109 4.242 4.350 0.002 0.000 0.267 159 T C 1.857 176.465 174.700 -0.154 0.000 1.046 159 T CA 1.082 63.112 62.100 -0.117 0.000 1.139 159 T CB -0.123 68.695 68.868 -0.083 0.000 0.871 159 T HN 0.169 nan 8.240 nan 0.000 0.454 160 I N 0.771 121.213 120.570 -0.215 0.000 2.179 160 I HA -0.141 4.030 4.170 0.002 0.000 0.242 160 I C 2.219 178.172 176.117 -0.272 0.000 1.088 160 I CA 0.917 62.060 61.300 -0.263 0.000 1.357 160 I CB -0.327 37.478 38.000 -0.325 0.000 1.051 160 I HN 0.172 nan 8.210 nan 0.000 0.409 161 I N 0.991 121.395 120.570 -0.276 0.000 2.163 161 I HA -0.322 3.849 4.170 0.002 0.000 0.243 161 I C 2.532 178.590 176.117 -0.098 0.000 1.085 161 I CA 1.660 62.853 61.300 -0.178 0.000 1.347 161 I CB -1.216 36.655 38.000 -0.215 0.000 1.044 161 I HN 0.315 nan 8.210 nan 0.000 0.408 162 K N 1.369 121.714 120.400 -0.091 0.000 2.032 162 K HA -0.210 4.112 4.320 0.002 0.000 0.209 162 K C 2.136 178.704 176.600 -0.054 0.000 1.048 162 K CA 1.567 57.826 56.287 -0.046 0.000 0.927 162 K CB 0.021 32.500 32.500 -0.035 0.000 0.712 162 K HN 0.222 nan 8.250 nan 0.000 0.441 163 K N 0.506 120.857 120.400 -0.081 0.000 2.057 163 K HA -0.126 4.195 4.320 0.002 0.000 0.207 163 K C 2.203 178.754 176.600 -0.081 0.000 1.049 163 K CA 1.483 57.724 56.287 -0.077 0.000 0.931 163 K CB -0.159 32.285 32.500 -0.094 0.000 0.714 163 K HN 0.189 nan 8.250 nan 0.000 0.440 164 L N 0.993 122.149 121.223 -0.111 0.000 2.056 164 L HA -0.184 4.157 4.340 0.002 0.000 0.207 164 L C 2.246 179.087 176.870 -0.048 0.000 1.078 164 L CA 1.350 56.130 54.840 -0.100 0.000 0.749 164 L CB -0.400 41.573 42.059 -0.144 0.000 0.901 164 L HN 0.229 nan 8.230 nan 0.000 0.433 165 E N 0.084 120.266 120.200 -0.030 0.000 2.106 165 E HA -0.214 4.137 4.350 0.002 0.000 0.192 165 E C 1.998 178.594 176.600 -0.008 0.000 0.984 165 E CA 0.900 57.298 56.400 -0.004 0.000 0.806 165 E CB -0.052 29.657 29.700 0.015 0.000 0.750 165 E HN 0.514 nan 8.360 nan 0.000 0.458 166 E N 0.879 121.069 120.200 -0.017 0.000 2.265 166 E HA -0.155 4.196 4.350 0.002 0.000 0.196 166 E C 1.338 177.928 176.600 -0.016 0.000 0.996 166 E CA 0.784 57.176 56.400 -0.014 0.000 0.832 166 E CB 0.060 29.749 29.700 -0.018 0.000 0.756 166 E HN 0.132 nan 8.360 nan 0.000 0.491 167 K N -0.596 119.790 120.400 -0.023 0.000 2.458 167 K HA 0.085 4.407 4.320 0.002 0.000 0.194 167 K C 0.887 177.478 176.600 -0.015 0.000 1.024 167 K CA 0.431 56.704 56.287 -0.023 0.000 1.108 167 K CB 0.715 33.195 32.500 -0.034 0.000 0.846 167 K HN 0.192 nan 8.250 nan 0.000 0.518 168 G N 1.686 110.481 108.800 -0.009 0.000 2.148 168 G HA2 -0.270 3.691 3.960 0.002 0.000 0.254 168 G HA3 -0.270 3.691 3.960 0.002 0.000 0.254 168 G C 0.030 174.931 174.900 0.002 0.000 0.981 168 G CA -0.179 44.920 45.100 -0.002 0.000 0.670 168 G HN 0.183 nan 8.290 nan 0.000 0.528 169 L N 0.728 121.950 121.223 -0.001 0.000 2.397 169 L HA 0.385 4.726 4.340 0.002 0.000 0.271 169 L C 0.318 177.201 176.870 0.022 0.000 1.148 169 L CA -0.620 54.224 54.840 0.006 0.000 0.825 169 L CB 0.801 42.858 42.059 -0.004 0.000 1.117 169 L HN 0.090 nan 8.230 nan 0.000 0.456 170 D N 3.376 123.793 120.400 0.029 0.000 2.347 170 D HA 0.221 4.862 4.640 0.002 0.000 0.235 170 D C 0.339 176.674 176.300 0.059 0.000 1.149 170 D CA -0.126 53.899 54.000 0.041 0.000 0.850 170 D CB 1.261 42.082 40.800 0.034 0.000 1.061 170 D HN 0.378 nan 8.370 nan 0.000 0.487 171 L N 2.634 123.905 121.223 0.079 0.000 2.667 171 L HA 0.246 4.587 4.340 0.002 0.000 0.232 171 L C 1.490 178.424 176.870 0.107 0.000 1.138 171 L CA -0.048 54.859 54.840 0.113 0.000 0.921 171 L CB 0.338 42.491 42.059 0.156 0.000 1.180 171 L HN 0.303 nan 8.230 nan 0.000 0.487 172 E N 0.177 120.427 120.200 0.082 0.000 2.207 172 E HA 0.054 4.406 4.350 0.002 0.000 0.197 172 E C 0.805 177.438 176.600 0.055 0.000 0.914 172 E CA 0.225 56.668 56.400 0.072 0.000 0.914 172 E CB 0.406 30.147 29.700 0.068 0.000 0.893 172 E HN 0.305 nan 8.360 nan 0.000 0.479 173 S N 1.398 117.126 115.700 0.047 0.000 2.548 173 S HA 0.242 4.713 4.470 0.002 0.000 0.277 173 S C -0.071 174.552 174.600 0.038 0.000 1.315 173 S CA -0.654 57.569 58.200 0.039 0.000 1.050 173 S CB 1.214 64.434 63.200 0.034 0.000 0.918 173 S HN -0.021 nan 8.310 nan 0.000 0.497 174 K N 2.472 122.894 120.400 0.036 0.000 2.249 174 K HA 0.302 4.623 4.320 0.002 0.000 0.280 174 K C -2.363 174.256 176.600 0.032 0.000 1.033 174 K CA -1.677 54.630 56.287 0.035 0.000 0.946 174 K CB 0.132 32.655 32.500 0.038 0.000 1.005 174 K HN 0.477 nan 8.250 nan 0.000 0.469 175 P HA -0.105 nan 4.420 nan 0.000 0.263 175 P C -1.002 176.318 177.300 0.033 0.000 1.175 175 P CA 0.493 63.608 63.100 0.025 0.000 0.761 175 P CB 0.398 32.108 31.700 0.016 0.000 0.794 176 E N 3.118 123.336 120.200 0.031 0.000 2.200 176 E HA 0.253 4.604 4.350 0.002 0.000 0.283 176 E C 0.102 176.725 176.600 0.037 0.000 1.015 176 E CA -0.548 55.872 56.400 0.034 0.000 0.819 176 E CB 1.071 30.787 29.700 0.027 0.000 1.081 176 E HN 0.399 nan 8.360 nan 0.000 0.397 177 I N 2.219 122.815 120.570 0.044 0.000 2.474 177 I HA -0.022 4.149 4.170 0.002 0.000 0.287 177 I C 1.540 177.674 176.117 0.027 0.000 1.048 177 I CA 0.117 61.448 61.300 0.051 0.000 1.383 177 I CB 0.979 39.014 38.000 0.059 0.000 1.412 177 I HN 0.641 nan 8.210 nan 0.000 0.531 178 T N -0.418 114.155 114.554 0.030 0.000 3.038 178 T HA 0.131 4.482 4.350 0.002 0.000 0.244 178 T C 0.489 175.191 174.700 0.004 0.000 1.016 178 T CA -0.260 61.851 62.100 0.018 0.000 1.098 178 T CB 0.065 68.945 68.868 0.021 0.000 0.954 178 T HN 0.404 nan 8.240 nan 0.000 0.469 179 D N 2.374 122.780 120.400 0.009 0.000 2.313 179 D HA 0.565 5.206 4.640 0.002 0.000 0.247 179 D C 0.008 176.244 176.300 -0.107 0.000 1.094 179 D CA -0.235 53.756 54.000 -0.014 0.000 0.925 179 D CB 1.219 42.042 40.800 0.039 0.000 1.188 179 D HN 0.486 nan 8.370 nan 0.000 0.430 180 A N 1.480 124.223 122.820 -0.128 0.000 2.371 180 A HA 0.352 4.673 4.320 0.002 0.000 0.257 180 A C 0.339 177.722 177.584 -0.335 0.000 1.089 180 A CA -0.431 51.467 52.037 -0.232 0.000 0.794 180 A CB 0.106 19.010 19.000 -0.160 0.000 1.029 180 A HN 0.543 nan 8.150 nan 0.000 0.488 181 I N 2.356 122.589 120.570 -0.562 0.000 2.312 181 I HA 0.126 4.297 4.170 0.002 0.000 0.291 181 I C 0.166 176.079 176.117 -0.341 0.000 1.031 181 I CA 0.011 60.917 61.300 -0.655 0.000 1.293 181 I CB 0.885 38.318 38.000 -0.946 0.000 1.403 181 I HN 0.590 nan 8.210 nan 0.000 0.484 182 K N 5.937 126.207 120.400 -0.217 0.000 2.276 182 K HA 0.522 4.843 4.320 0.002 0.000 0.285 182 K C -0.916 175.557 176.600 -0.211 0.000 1.062 182 K CA -0.442 55.741 56.287 -0.174 0.000 0.918 182 K CB 1.629 34.078 32.500 -0.085 0.000 1.055 182 K HN 0.317 nan 8.250 nan 0.000 0.477 183 V N 1.991 121.694 119.914 -0.351 0.000 2.604 183 V HA 0.578 4.699 4.120 0.002 0.000 0.305 183 V C -0.537 175.400 176.094 -0.261 0.000 1.043 183 V CA -1.007 61.065 62.300 -0.381 0.000 0.888 183 V CB 1.713 33.096 31.823 -0.732 0.000 0.995 183 V HN 0.875 nan 8.190 nan 0.000 0.429 184 A N 5.427 128.165 122.820 -0.137 0.000 2.342 184 A HA 0.895 5.216 4.320 0.002 0.000 0.323 184 A C -0.808 176.756 177.584 -0.033 0.000 1.125 184 A CA -0.534 51.459 52.037 -0.074 0.000 0.785 184 A CB 0.830 19.787 19.000 -0.071 0.000 1.221 184 A HN 0.778 nan 8.150 nan 0.000 0.463 185 I N 3.433 123.999 120.570 -0.006 0.000 2.355 185 I HA 0.463 4.634 4.170 0.002 0.000 0.288 185 I C -0.153 175.945 176.117 -0.032 0.000 0.999 185 I CA -0.693 60.613 61.300 0.010 0.000 1.163 185 I CB 1.552 39.587 38.000 0.058 0.000 1.316 185 I HN 0.566 nan 8.210 nan 0.000 0.454 186 V N 2.971 122.863 119.914 -0.036 0.000 3.074 186 V HA 1.125 5.246 4.120 0.002 0.000 0.314 186 V C -0.133 175.934 176.094 -0.044 0.000 1.117 186 V CA -0.464 61.806 62.300 -0.049 0.000 1.014 186 V CB 1.724 33.513 31.823 -0.056 0.000 1.057 186 V HN 0.931 nan 8.190 nan 0.000 0.438 187 G N 1.112 109.885 108.800 -0.045 0.000 2.339 187 G HA2 0.325 4.286 3.960 0.002 0.000 0.302 187 G HA3 0.325 4.286 3.960 0.002 0.000 0.302 187 G C -1.190 173.690 174.900 -0.032 0.000 1.425 187 G CA -1.096 43.982 45.100 -0.037 0.000 0.899 187 G HN 0.945 nan 8.290 nan 0.000 0.619 188 R N 0.191 120.678 120.500 -0.022 0.000 2.774 188 R HA 0.343 4.684 4.340 0.002 0.000 0.269 188 R C -2.223 174.068 176.300 -0.014 0.000 1.068 188 R CA -0.930 55.159 56.100 -0.019 0.000 1.180 188 R CB 0.124 30.419 30.300 -0.009 0.000 1.077 188 R HN 0.251 nan 8.270 nan 0.000 0.513 189 P HA -0.012 nan 4.420 nan 0.000 0.268 189 P C -0.409 176.890 177.300 -0.002 0.000 1.205 189 P CA 0.472 63.566 63.100 -0.011 0.000 0.771 189 P CB 0.416 32.108 31.700 -0.012 0.000 0.858 190 N N 0.304 119.004 118.700 0.000 0.000 2.909 190 N HA -0.174 4.568 4.740 0.002 0.000 0.242 190 N C 0.563 176.082 175.510 0.014 0.000 0.975 190 N CA 1.000 54.054 53.050 0.006 0.000 0.921 190 N CB -1.488 37.004 38.487 0.007 0.000 1.112 190 N HN 0.203 nan 8.380 nan 0.000 0.581 191 V N -4.093 115.830 119.914 0.016 0.000 3.041 191 V HA 0.474 4.595 4.120 0.002 0.000 0.260 191 V C 1.642 177.752 176.094 0.027 0.000 1.105 191 V CA 1.434 63.752 62.300 0.029 0.000 1.125 191 V CB 0.029 31.868 31.823 0.027 0.000 0.730 191 V HN 0.675 nan 8.190 nan 0.000 0.479 192 G N 0.099 108.909 108.800 0.017 0.000 2.145 192 G HA2 -0.178 3.783 3.960 0.002 0.000 0.145 192 G HA3 -0.178 3.783 3.960 0.002 0.000 0.145 192 G C 0.522 175.434 174.900 0.021 0.000 1.017 192 G CA 0.221 45.330 45.100 0.016 0.000 0.682 192 G HN 0.447 nan 8.290 nan 0.000 0.504 193 K N 0.452 120.862 120.400 0.016 0.000 2.009 193 K HA -0.061 4.260 4.320 0.002 0.000 0.210 193 K C 2.675 179.305 176.600 0.049 0.000 1.049 193 K CA 1.677 57.977 56.287 0.022 0.000 0.929 193 K CB -0.296 32.201 32.500 -0.005 0.000 0.714 193 K HN 0.306 nan 8.250 nan 0.000 0.440 194 S N 0.357 116.079 115.700 0.036 0.000 2.368 194 S HA -0.147 4.324 4.470 0.002 0.000 0.225 194 S C 1.934 176.584 174.600 0.083 0.000 1.030 194 S CA 1.930 60.170 58.200 0.067 0.000 0.999 194 S CB -0.385 62.837 63.200 0.036 0.000 0.844 194 S HN 0.299 nan 8.310 nan 0.000 0.459 195 T N 2.387 116.964 114.554 0.039 0.000 2.788 195 T HA -0.023 4.328 4.350 0.002 0.000 0.268 195 T C 1.650 176.358 174.700 0.013 0.000 1.044 195 T CA 1.189 63.298 62.100 0.015 0.000 1.139 195 T CB -0.381 68.484 68.868 -0.004 0.000 0.867 195 T HN 0.200 nan 8.240 nan 0.000 0.454 196 L N 0.537 121.781 121.223 0.036 0.000 2.056 196 L HA 0.126 4.467 4.340 0.002 0.000 0.207 196 L C 1.984 178.880 176.870 0.042 0.000 1.078 196 L CA 1.394 56.255 54.840 0.036 0.000 0.749 196 L CB -1.022 41.069 42.059 0.052 0.000 0.901 196 L HN 0.231 nan 8.230 nan 0.000 0.433 197 F N 0.352 120.249 119.950 -0.089 0.000 2.134 197 F HA -0.222 4.306 4.527 0.002 0.000 0.299 197 F C 2.323 178.012 175.800 -0.185 0.000 1.097 197 F CA 1.649 59.548 58.000 -0.169 0.000 1.264 197 F CB -0.402 38.501 39.000 -0.160 0.000 1.001 197 F HN 0.235 nan 8.300 nan 0.000 0.479 198 N N 0.445 119.036 118.700 -0.182 0.000 2.331 198 N HA -0.054 4.688 4.740 0.002 0.000 0.180 198 N C 1.978 177.350 175.510 -0.230 0.000 1.019 198 N CA 1.003 53.888 53.050 -0.274 0.000 0.881 198 N CB -0.348 38.075 38.487 -0.106 0.000 0.972 198 N HN 0.406 nan 8.380 nan 0.000 0.435 199 A N 1.289 124.018 122.820 -0.152 0.000 1.969 199 A HA -0.039 4.282 4.320 0.002 0.000 0.218 199 A C 2.251 179.746 177.584 -0.149 0.000 1.169 199 A CA 0.699 52.669 52.037 -0.111 0.000 0.635 199 A CB -0.430 18.537 19.000 -0.056 0.000 0.810 199 A HN 0.150 nan 8.150 nan 0.000 0.445 200 I N -0.288 120.149 120.570 -0.222 0.000 2.163 200 I HA -0.237 3.934 4.170 0.002 0.000 0.240 200 I C 2.201 178.139 176.117 -0.299 0.000 1.081 200 I CA 1.117 62.266 61.300 -0.252 0.000 1.353 200 I CB -0.343 37.451 38.000 -0.343 0.000 1.054 200 I HN 0.263 nan 8.210 nan 0.000 0.407 201 L N 0.675 121.633 121.223 -0.441 0.000 2.265 201 L HA -0.181 4.160 4.340 0.002 0.000 0.215 201 L C 1.800 178.540 176.870 -0.216 0.000 1.117 201 L CA 0.891 55.507 54.840 -0.375 0.000 0.782 201 L CB -0.736 41.027 42.059 -0.493 0.000 0.914 201 L HN 0.358 nan 8.230 nan 0.000 0.441 202 N N 0.056 118.649 118.700 -0.178 0.000 2.494 202 N HA -0.013 4.728 4.740 0.002 0.000 0.182 202 N C 0.328 175.791 175.510 -0.079 0.000 1.076 202 N CA 0.599 53.583 53.050 -0.110 0.000 0.908 202 N CB 0.101 38.535 38.487 -0.089 0.000 0.967 202 N HN 0.375 nan 8.380 nan 0.000 0.449 203 K N 0.980 121.330 120.400 -0.085 0.000 2.185 203 K HA 0.135 4.456 4.320 0.002 0.000 0.271 203 K C 0.777 177.351 176.600 -0.043 0.000 1.013 203 K CA -0.171 56.085 56.287 -0.053 0.000 0.943 203 K CB 1.091 33.561 32.500 -0.049 0.000 0.998 203 K HN 0.106 nan 8.250 nan 0.000 0.468 204 E N 1.601 121.787 120.200 -0.023 0.000 2.204 204 E HA -0.200 4.151 4.350 0.002 0.000 0.194 204 E C 1.652 178.249 176.600 -0.004 0.000 0.989 204 E CA 0.950 57.343 56.400 -0.013 0.000 0.824 204 E CB 0.023 29.719 29.700 -0.006 0.000 0.756 204 E HN 0.469 nan 8.360 nan 0.000 0.477 205 R N 0.777 121.275 120.500 -0.003 0.000 2.280 205 R HA 0.172 4.513 4.340 0.002 0.000 0.207 205 R C 0.642 176.954 176.300 0.019 0.000 1.043 205 R CA 0.531 56.639 56.100 0.013 0.000 1.006 205 R CB 0.089 30.397 30.300 0.014 0.000 0.885 205 R HN -0.060 nan 8.270 nan 0.000 0.467 206 A N 1.468 124.281 122.820 -0.012 0.000 2.330 206 A HA 0.733 5.054 4.320 0.002 0.000 0.329 206 A C -1.079 176.506 177.584 0.001 0.000 1.135 206 A CA -0.878 51.148 52.037 -0.020 0.000 0.817 206 A CB 1.685 20.616 19.000 -0.116 0.000 1.269 206 A HN 0.277 nan 8.150 nan 0.000 0.469 207 L N 1.719 122.971 121.223 0.048 0.000 2.641 207 L HA 0.408 4.749 4.340 0.002 0.000 0.261 207 L C -1.564 175.372 176.870 0.109 0.000 0.926 207 L CA -0.730 54.155 54.840 0.076 0.000 0.917 207 L CB 1.757 43.898 42.059 0.136 0.000 1.361 207 L HN 0.493 nan 8.230 nan 0.000 0.417 208 V N 3.505 123.444 119.914 0.041 0.000 2.479 208 V HA 0.051 4.172 4.120 0.002 0.000 0.281 208 V C 1.006 177.181 176.094 0.134 0.000 1.031 208 V CA 0.329 62.658 62.300 0.048 0.000 1.038 208 V CB 1.184 33.013 31.823 0.011 0.000 0.981 208 V HN 0.873 nan 8.190 nan 0.000 0.478 209 S N 8.012 123.814 115.700 0.170 0.000 2.810 209 S HA -0.008 4.463 4.470 0.002 0.000 0.329 209 S C -0.600 174.123 174.600 0.205 0.000 1.231 209 S CA -0.368 58.022 58.200 0.316 0.000 1.042 209 S CB 0.426 63.756 63.200 0.218 0.000 0.756 209 S HN 0.793 nan 8.310 nan 0.000 0.504 210 P HA 0.216 nan 4.420 nan 0.000 0.261 210 P C -0.052 177.305 177.300 0.096 0.000 1.268 210 P CA 0.064 63.228 63.100 0.107 0.000 0.833 210 P CB 0.012 31.755 31.700 0.072 0.000 1.231 211 I N 3.862 124.513 120.570 0.136 0.000 2.452 211 I HA 0.140 4.311 4.170 0.002 0.000 0.287 211 I C -0.914 175.254 176.117 0.085 0.000 1.079 211 I CA -1.796 59.569 61.300 0.108 0.000 1.387 211 I CB 0.047 38.135 38.000 0.148 0.000 1.404 211 I HN -0.009 nan 8.210 nan 0.000 0.522 220 D N 1.010 121.412 120.400 0.004 0.000 2.387 220 D HA 0.594 5.235 4.640 0.002 0.000 0.255 220 D C -0.887 175.438 176.300 0.041 0.000 1.081 220 D CA -0.128 53.880 54.000 0.014 0.000 0.994 220 D CB 1.454 42.263 40.800 0.015 0.000 1.127 220 D HN 0.030 nan 8.370 nan 0.000 0.513 221 D N 0.429 120.880 120.400 0.085 0.000 2.649 221 D HA 0.204 4.845 4.640 0.002 0.000 0.249 221 D C -0.618 175.766 176.300 0.142 0.000 1.112 221 D CA -0.380 53.694 54.000 0.124 0.000 0.850 221 D CB 1.730 42.650 40.800 0.201 0.000 1.399 221 D HN 0.189 nan 8.370 nan 0.000 0.503 222 E N 1.011 121.248 120.200 0.061 0.000 2.200 222 E HA 0.424 4.775 4.350 0.002 0.000 0.283 222 E C -0.627 175.937 176.600 -0.060 0.000 1.015 222 E CA -0.596 55.787 56.400 -0.028 0.000 0.819 222 E CB 1.942 31.578 29.700 -0.107 0.000 1.081 222 E HN 0.084 nan 8.360 nan 0.000 0.397 223 V N 4.161 124.051 119.914 -0.040 0.000 2.709 223 V HA 0.375 4.496 4.120 0.002 0.000 0.308 223 V C -0.878 175.162 176.094 -0.090 0.000 1.062 223 V CA -0.858 61.436 62.300 -0.011 0.000 0.901 223 V CB 1.207 33.120 31.823 0.150 0.000 1.003 223 V HN 0.512 nan 8.190 nan 0.000 0.425 224 F N 4.417 124.477 119.950 0.183 0.000 2.420 224 F HA 0.713 5.241 4.527 0.002 0.000 0.342 224 F C 0.148 176.043 175.800 0.157 0.000 1.113 224 F CA -0.683 57.439 58.000 0.204 0.000 1.059 224 F CB 1.461 40.529 39.000 0.114 0.000 1.128 224 F HN 0.194 nan 8.300 nan 0.000 0.475 225 I N 3.121 123.942 120.570 0.417 0.000 2.512 225 I HA 0.231 4.402 4.170 0.002 0.000 0.287 225 I C -0.968 175.310 176.117 0.269 0.000 1.069 225 I CA -0.810 60.616 61.300 0.210 0.000 1.056 225 I CB 1.899 39.855 38.000 -0.075 0.000 1.229 225 I HN 0.525 nan 8.210 nan 0.000 0.429 226 D N 4.639 125.138 120.400 0.163 0.000 2.837 226 D HA -0.193 4.448 4.640 0.002 0.000 0.230 226 D C 1.138 177.526 176.300 0.148 0.000 1.152 226 D CA 1.789 55.871 54.000 0.137 0.000 0.736 226 D CB -1.144 39.741 40.800 0.140 0.000 1.084 226 D HN 1.197 nan 8.370 nan 0.000 0.429 227 G N -0.697 108.200 108.800 0.161 0.000 2.162 227 G HA2 -0.374 3.588 3.960 0.002 0.000 0.260 227 G HA3 -0.374 3.588 3.960 0.002 0.000 0.260 227 G C 0.304 175.315 174.900 0.184 0.000 0.976 227 G CA 0.574 45.748 45.100 0.123 0.000 0.655 227 G HN 0.544 nan 8.290 nan 0.000 0.533 228 R N -0.214 120.453 120.500 0.278 0.000 2.732 228 R HA 0.583 4.924 4.340 0.002 0.000 0.278 228 R C -0.105 176.349 176.300 0.257 0.000 0.976 228 R CA -0.886 55.327 56.100 0.189 0.000 0.963 228 R CB 1.589 31.919 30.300 0.052 0.000 1.150 228 R HN 0.154 nan 8.270 nan 0.000 0.478 229 K N 2.335 122.738 120.400 0.006 0.000 2.201 229 K HA 0.265 4.586 4.320 0.002 0.000 0.278 229 K C -1.351 174.984 176.600 -0.442 0.000 1.027 229 K CA -0.209 55.996 56.287 -0.135 0.000 0.909 229 K CB 0.625 33.088 32.500 -0.062 0.000 1.062 229 K HN 0.401 nan 8.250 nan 0.000 0.465 230 Y N 1.123 121.304 120.300 -0.198 0.000 2.570 230 Y HA 0.451 5.002 4.550 0.002 0.000 0.345 230 Y C -0.589 175.227 175.900 -0.141 0.000 1.014 230 Y CA -1.031 56.964 58.100 -0.174 0.000 1.063 230 Y CB 2.147 40.557 38.460 -0.083 0.000 1.272 230 Y HN 0.108 nan 8.280 nan 0.000 0.477 231 V N 2.950 122.848 119.914 -0.025 0.000 2.409 231 V HA 0.321 4.442 4.120 0.002 0.000 0.290 231 V C -1.131 174.930 176.094 -0.055 0.000 1.017 231 V CA -0.966 61.336 62.300 0.004 0.000 0.841 231 V CB 0.777 32.572 31.823 -0.046 0.000 1.003 231 V HN 0.542 nan 8.190 nan 0.000 0.426 232 F N 4.698 124.663 119.950 0.026 0.000 2.404 232 F HA 0.443 4.971 4.527 0.002 0.000 0.358 232 F C 0.639 176.386 175.800 -0.088 0.000 1.120 232 F CA -0.548 57.441 58.000 -0.018 0.000 1.144 232 F CB 1.551 40.561 39.000 0.017 0.000 1.133 232 F HN 0.447 nan 8.300 nan 0.000 0.495 233 V N 0.546 120.454 119.914 -0.010 0.000 2.775 233 V HA 0.248 4.369 4.120 0.002 0.000 0.299 233 V C -0.025 176.028 176.094 -0.067 0.000 1.062 233 V CA -1.243 61.035 62.300 -0.037 0.000 1.063 233 V CB 0.882 32.673 31.823 -0.053 0.000 0.994 233 V HN 0.801 nan 8.190 nan 0.000 0.483 234 D N 2.481 122.841 120.400 -0.066 0.000 2.802 234 D HA -0.168 4.473 4.640 0.002 0.000 0.229 234 D C 1.309 177.526 176.300 -0.138 0.000 1.203 234 D CA 1.432 55.378 54.000 -0.089 0.000 0.712 234 D CB -1.139 39.599 40.800 -0.104 0.000 0.973 234 D HN 1.199 nan 8.370 nan 0.000 0.407 235 T N -3.530 110.931 114.554 -0.156 0.000 3.113 235 T HA 0.284 4.635 4.350 0.002 0.000 0.256 235 T C 1.944 176.536 174.700 -0.180 0.000 1.131 235 T CA 0.522 62.454 62.100 -0.281 0.000 1.074 235 T CB 0.357 69.031 68.868 -0.324 0.000 0.944 235 T HN 0.364 nan 8.240 nan 0.000 0.516 236 A N 2.070 124.830 122.820 -0.100 0.000 1.883 236 A HA 0.153 4.474 4.320 0.002 0.000 0.217 236 A C 2.643 180.192 177.584 -0.058 0.000 1.186 236 A CA 1.695 53.700 52.037 -0.053 0.000 0.624 236 A CB -1.578 17.404 19.000 -0.030 0.000 0.822 236 A HN 0.593 nan 8.150 nan 0.000 0.444 237 G N -0.752 107.999 108.800 -0.082 0.000 2.422 237 G HA2 0.135 4.096 3.960 0.002 0.000 0.218 237 G HA3 0.135 4.096 3.960 0.002 0.000 0.218 237 G C 0.861 175.718 174.900 -0.072 0.000 1.140 237 G CA 0.577 45.635 45.100 -0.070 0.000 0.775 237 G HN 0.430 nan 8.290 nan 0.000 0.545 251 K N 1.053 121.449 120.400 -0.007 0.000 2.234 251 K HA 0.416 4.737 4.320 0.002 0.000 0.277 251 K C -0.961 175.565 176.600 -0.123 0.000 1.038 251 K CA 0.340 56.626 56.287 -0.003 0.000 0.888 251 K CB 0.415 32.890 32.500 -0.042 0.000 1.091 251 K HN 0.468 nan 8.250 nan 0.000 0.467 252 Y N 0.078 120.404 120.300 0.044 0.000 2.846 252 Y HA -0.012 4.539 4.550 0.002 0.000 0.258 252 Y C 2.075 178.004 175.900 0.049 0.000 1.077 252 Y CA 0.679 58.801 58.100 0.036 0.000 1.270 252 Y CB 0.348 38.825 38.460 0.027 0.000 1.476 252 Y HN 0.715 nan 8.280 nan 0.000 0.460 253 S N -0.565 115.283 115.700 0.247 0.000 2.406 253 S HA -0.051 4.420 4.470 0.002 0.000 0.224 253 S C 0.883 175.595 174.600 0.187 0.000 1.030 253 S CA 0.730 59.052 58.200 0.203 0.000 0.958 253 S CB -0.291 63.035 63.200 0.211 0.000 0.811 253 S HN 0.476 nan 8.310 nan 0.000 0.489 254 N N 1.169 119.977 118.700 0.180 0.000 2.708 254 N HA -0.228 4.513 4.740 0.002 0.000 0.251 254 N C 0.596 176.126 175.510 0.034 0.000 1.123 254 N CA 1.072 54.156 53.050 0.056 0.000 0.739 254 N CB -1.911 36.586 38.487 0.016 0.000 1.113 254 N HN 0.901 nan 8.380 nan 0.000 0.561 255 Y N -0.029 120.278 120.300 0.012 0.000 2.193 255 Y HA -0.173 4.378 4.550 0.002 0.000 0.285 255 Y C 2.185 178.085 175.900 0.000 0.000 1.166 255 Y CA 1.532 59.637 58.100 0.007 0.000 1.181 255 Y CB -0.568 37.898 38.460 0.010 0.000 0.976 255 Y HN 0.073 nan 8.280 nan 0.000 0.520 256 R N 0.782 120.779 120.500 -0.839 0.000 2.081 256 R HA -0.093 4.248 4.340 0.002 0.000 0.235 256 R C 2.297 178.443 176.300 -0.258 0.000 1.131 256 R CA 1.532 57.272 56.100 -0.599 0.000 0.960 256 R CB -0.763 29.142 30.300 -0.658 0.000 0.856 256 R HN 0.331 nan 8.270 nan 0.000 0.436 257 V N 0.888 120.684 119.914 -0.195 0.000 2.287 257 V HA -0.229 3.892 4.120 0.002 0.000 0.248 257 V C 2.400 178.451 176.094 -0.072 0.000 1.053 257 V CA 1.780 64.013 62.300 -0.112 0.000 1.027 257 V CB -0.365 31.408 31.823 -0.083 0.000 0.646 257 V HN 0.126 nan 8.190 nan 0.000 0.447 258 V N 0.399 120.285 119.914 -0.046 0.000 2.358 258 V HA -0.262 3.859 4.120 0.002 0.000 0.246 258 V C 2.299 178.388 176.094 -0.009 0.000 1.047 258 V CA 2.303 64.594 62.300 -0.014 0.000 1.035 258 V CB -0.734 31.099 31.823 0.017 0.000 0.658 258 V HN 0.632 nan 8.190 nan 0.000 0.452 259 D N 0.199 120.590 120.400 -0.015 0.000 2.117 259 D HA -0.141 4.501 4.640 0.002 0.000 0.197 259 D C 2.306 178.592 176.300 -0.025 0.000 0.987 259 D CA 1.713 55.710 54.000 -0.004 0.000 0.829 259 D CB -0.070 40.733 40.800 0.006 0.000 0.961 259 D HN 0.353 nan 8.370 nan 0.000 0.460 260 S N -0.476 115.190 115.700 -0.056 0.000 2.356 260 S HA -0.116 4.355 4.470 0.002 0.000 0.223 260 S C 2.140 176.714 174.600 -0.044 0.000 1.032 260 S CA 0.819 58.984 58.200 -0.059 0.000 1.005 260 S CB -0.298 62.852 63.200 -0.083 0.000 0.867 260 S HN 0.342 nan 8.310 nan 0.000 0.449 261 I N 1.182 121.729 120.570 -0.037 0.000 2.226 261 I HA -0.180 3.991 4.170 0.002 0.000 0.245 261 I C 2.683 178.796 176.117 -0.007 0.000 1.100 261 I CA 1.273 62.558 61.300 -0.025 0.000 1.374 261 I CB -0.280 37.709 38.000 -0.019 0.000 1.057 261 I HN 0.242 nan 8.210 nan 0.000 0.413 262 E N 1.579 121.781 120.200 0.003 0.000 2.106 262 E HA -0.202 4.149 4.350 0.002 0.000 0.192 262 E C 2.007 178.617 176.600 0.018 0.000 0.984 262 E CA 1.571 57.983 56.400 0.019 0.000 0.806 262 E CB -0.018 29.697 29.700 0.024 0.000 0.750 262 E HN 0.310 nan 8.360 nan 0.000 0.458 263 K N -0.036 120.366 120.400 0.004 0.000 2.217 263 K HA 0.146 4.467 4.320 0.002 0.000 0.202 263 K C 0.824 177.422 176.600 -0.003 0.000 1.051 263 K CA 0.533 56.821 56.287 0.002 0.000 0.952 263 K CB 0.035 32.529 32.500 -0.010 0.000 0.736 263 K HN 0.124 nan 8.250 nan 0.000 0.453 264 A N 1.460 124.269 122.820 -0.019 0.000 2.313 264 A HA 0.050 4.371 4.320 0.002 0.000 0.261 264 A C 0.247 177.823 177.584 -0.013 0.000 1.090 264 A CA -0.246 51.768 52.037 -0.038 0.000 0.807 264 A CB 0.363 19.320 19.000 -0.072 0.000 1.055 264 A HN 0.045 nan 8.150 nan 0.000 0.492 265 D N -0.852 119.531 120.400 -0.029 0.000 2.490 265 D HA 0.144 4.785 4.640 0.002 0.000 0.244 265 D C -0.088 176.015 176.300 -0.329 0.000 0.979 265 D CA 1.142 55.124 54.000 -0.029 0.000 0.924 265 D CB 0.313 41.258 40.800 0.241 0.000 1.075 265 D HN 0.218 nan 8.370 nan 0.000 0.488 266 V N 2.014 121.824 119.914 -0.174 0.000 2.495 266 V HA 0.345 4.466 4.120 0.002 0.000 0.298 266 V C -0.091 175.933 176.094 -0.117 0.000 1.031 266 V CA -0.719 61.483 62.300 -0.163 0.000 0.871 266 V CB 2.453 34.236 31.823 -0.067 0.000 0.988 266 V HN -0.201 nan 8.190 nan 0.000 0.432 267 V N 5.347 125.207 119.914 -0.091 0.000 2.384 267 V HA 0.427 4.548 4.120 0.002 0.000 0.287 267 V C -0.185 175.885 176.094 -0.040 0.000 1.020 267 V CA -0.636 61.628 62.300 -0.061 0.000 0.850 267 V CB 1.923 33.717 31.823 -0.048 0.000 0.987 267 V HN 0.607 nan 8.190 nan 0.000 0.436 268 V N 6.623 126.518 119.914 -0.032 0.000 2.333 268 V HA 0.424 4.545 4.120 0.002 0.000 0.274 268 V C -0.008 176.064 176.094 -0.038 0.000 1.028 268 V CA -0.303 61.982 62.300 -0.026 0.000 0.851 268 V CB 1.461 33.289 31.823 0.009 0.000 1.000 268 V HN 0.771 nan 8.190 nan 0.000 0.456 269 I N 6.217 126.750 120.570 -0.061 0.000 2.315 269 I HA 0.460 4.631 4.170 0.002 0.000 0.291 269 I C -0.497 175.560 176.117 -0.099 0.000 1.006 269 I CA -0.262 60.994 61.300 -0.072 0.000 1.265 269 I CB 1.247 39.201 38.000 -0.076 0.000 1.387 269 I HN 0.343 nan 8.210 nan 0.000 0.475 270 V N 8.267 128.137 119.914 -0.073 0.000 2.394 270 V HA 0.403 4.524 4.120 0.002 0.000 0.282 270 V C 0.137 176.195 176.094 -0.060 0.000 1.031 270 V CA -0.496 61.763 62.300 -0.068 0.000 0.881 270 V CB 1.259 33.068 31.823 -0.024 0.000 0.982 270 V HN 0.579 nan 8.190 nan 0.000 0.451 271 L N 3.197 124.373 121.223 -0.079 0.000 2.330 271 L HA 0.614 4.956 4.340 0.002 0.000 0.271 271 L C -0.280 176.671 176.870 0.134 0.000 1.013 271 L CA -0.698 54.137 54.840 -0.007 0.000 0.816 271 L CB 1.874 43.844 42.059 -0.148 0.000 1.287 271 L HN 0.496 nan 8.230 nan 0.000 0.435 272 D N 1.012 121.525 120.400 0.188 0.000 2.396 272 D HA 0.293 4.934 4.640 0.002 0.000 0.225 272 D C 0.695 177.204 176.300 0.348 0.000 1.121 272 D CA -0.218 53.909 54.000 0.212 0.000 0.853 272 D CB 2.059 42.943 40.800 0.139 0.000 1.043 272 D HN 0.617 nan 8.370 nan 0.000 0.500 273 A N 3.008 126.077 122.820 0.415 0.000 2.024 273 A HA -0.185 4.136 4.320 0.002 0.000 0.220 273 A C 1.978 179.794 177.584 0.387 0.000 1.164 273 A CA 2.130 54.444 52.037 0.462 0.000 0.643 273 A CB -0.647 18.555 19.000 0.338 0.000 0.806 273 A HN 0.662 nan 8.150 nan 0.000 0.451 274 T N -3.410 111.289 114.554 0.242 0.000 3.055 274 T HA -0.016 4.335 4.350 0.002 0.000 0.265 274 T C 1.561 176.356 174.700 0.158 0.000 1.111 274 T CA 1.303 63.504 62.100 0.168 0.000 1.118 274 T CB -0.110 68.812 68.868 0.090 0.000 0.909 274 T HN 0.619 nan 8.240 nan 0.000 0.501 275 Q N 0.263 120.174 119.800 0.185 0.000 2.350 275 Q HA 0.433 4.774 4.340 0.002 0.000 0.225 275 Q C 1.407 177.509 176.000 0.171 0.000 0.878 275 Q CA 0.138 56.029 55.803 0.147 0.000 0.935 275 Q CB 0.779 29.589 28.738 0.120 0.000 1.099 275 Q HN 0.694 nan 8.270 nan 0.000 0.527 276 G N 1.762 110.724 108.800 0.270 0.000 2.488 276 G HA2 -0.260 3.701 3.960 0.002 0.000 0.237 276 G HA3 -0.260 3.701 3.960 0.002 0.000 0.237 276 G C -0.547 174.550 174.900 0.328 0.000 1.209 276 G CA -0.495 44.779 45.100 0.291 0.000 0.929 276 G HN 0.186 nan 8.290 nan 0.000 0.578 277 I N 2.109 122.817 120.570 0.231 0.000 2.410 277 I HA 0.462 4.634 4.170 0.002 0.000 0.286 277 I C 0.942 177.120 176.117 0.101 0.000 1.009 277 I CA -0.168 61.232 61.300 0.166 0.000 1.111 277 I CB 1.935 40.038 38.000 0.172 0.000 1.262 277 I HN 0.920 nan 8.210 nan 0.000 0.443 278 T N 1.559 116.155 114.554 0.071 0.000 2.824 278 T HA 0.303 4.654 4.350 0.002 0.000 0.277 278 T C 1.033 175.750 174.700 0.028 0.000 0.975 278 T CA -0.505 61.622 62.100 0.046 0.000 0.966 278 T CB 1.757 70.645 68.868 0.032 0.000 1.054 278 T HN 0.554 nan 8.240 nan 0.000 0.533 279 R N 0.411 120.923 120.500 0.020 0.000 2.096 279 R HA -0.062 4.279 4.340 0.002 0.000 0.235 279 R C 2.379 178.667 176.300 -0.019 0.000 1.127 279 R CA 1.701 57.806 56.100 0.009 0.000 0.968 279 R CB -1.137 29.169 30.300 0.010 0.000 0.861 279 R HN 0.782 nan 8.270 nan 0.000 0.440 280 Q N 0.195 119.983 119.800 -0.020 0.000 2.167 280 Q HA -0.090 4.251 4.340 0.002 0.000 0.202 280 Q C 1.516 177.486 176.000 -0.051 0.000 0.970 280 Q CA 1.728 57.509 55.803 -0.038 0.000 0.855 280 Q CB -0.027 28.691 28.738 -0.033 0.000 0.911 280 Q HN 0.393 nan 8.270 nan 0.000 0.438 281 D N 0.221 120.600 120.400 -0.035 0.000 2.117 281 D HA -0.159 4.482 4.640 0.002 0.000 0.197 281 D C 1.761 178.015 176.300 -0.078 0.000 0.987 281 D CA 1.014 54.988 54.000 -0.044 0.000 0.829 281 D CB -0.026 40.765 40.800 -0.016 0.000 0.961 281 D HN 0.404 nan 8.370 nan 0.000 0.460 282 Q N 0.371 120.127 119.800 -0.073 0.000 2.124 282 Q HA -0.054 4.287 4.340 0.002 0.000 0.202 282 Q C 1.080 176.892 176.000 -0.314 0.000 0.977 282 Q CA 0.777 56.493 55.803 -0.145 0.000 0.850 282 Q CB 0.165 28.883 28.738 -0.034 0.000 0.901 282 Q HN 0.229 nan 8.270 nan 0.000 0.429 286 G N 0.458 108.960 108.800 -0.496 0.000 2.422 286 G HA2 0.194 4.156 3.960 0.002 0.000 0.218 286 G HA3 0.194 4.156 3.960 0.002 0.000 0.218 286 G C 0.939 175.729 174.900 -0.183 0.000 1.146 286 G CA 1.418 46.217 45.100 -0.501 0.000 0.769 286 G HN 0.656 nan 8.290 nan 0.000 0.547 290 R N 0.650 121.265 120.500 0.193 0.000 2.115 290 R HA 0.092 4.433 4.340 0.002 0.000 0.230 290 R C 1.791 178.258 176.300 0.279 0.000 1.111 290 R CA 0.999 57.208 56.100 0.182 0.000 0.976 290 R CB -0.025 30.321 30.300 0.076 0.000 0.870 290 R HN -0.002 nan 8.270 nan 0.000 0.445 291 R N -0.098 120.533 120.500 0.218 0.000 2.307 291 R HA 0.051 4.392 4.340 0.002 0.000 0.199 291 R C 0.819 177.250 176.300 0.218 0.000 1.000 291 R CA 0.633 56.850 56.100 0.197 0.000 1.023 291 R CB -0.378 29.986 30.300 0.106 0.000 0.908 291 R HN 0.438 nan 8.270 nan 0.000 0.473 292 G N 2.352 111.322 108.800 0.283 0.000 2.298 292 G HA2 -0.268 3.694 3.960 0.002 0.000 0.287 292 G HA3 -0.268 3.694 3.960 0.002 0.000 0.287 292 G C -0.320 174.579 174.900 -0.001 0.000 1.075 292 G CA -0.025 45.029 45.100 -0.077 0.000 0.960 292 G HN 0.071 nan 8.290 nan 0.000 0.502 293 R N -0.312 120.215 120.500 0.045 0.000 2.540 293 R HA 0.796 5.137 4.340 0.002 0.000 0.287 293 R C 0.714 176.923 176.300 -0.153 0.000 0.980 293 R CA -0.080 55.974 56.100 -0.077 0.000 0.966 293 R CB 1.181 31.446 30.300 -0.059 0.000 1.106 293 R HN 0.709 nan 8.270 nan 0.000 0.480 294 A N 1.224 123.731 122.820 -0.522 0.000 2.366 294 A HA 0.497 4.818 4.320 0.002 0.000 0.249 294 A C -0.145 177.391 177.584 -0.080 0.000 1.084 294 A CA -0.049 51.807 52.037 -0.303 0.000 0.794 294 A CB 0.256 18.951 19.000 -0.508 0.000 1.034 294 A HN 0.823 nan 8.150 nan 0.000 0.491 295 S N -1.010 114.737 115.700 0.079 0.000 2.570 295 S HA 0.679 5.150 4.470 0.002 0.000 0.270 295 S C -1.208 173.432 174.600 0.067 0.000 1.149 295 S CA -0.668 57.574 58.200 0.070 0.000 0.837 295 S CB 1.295 64.557 63.200 0.103 0.000 1.124 295 S HN 1.076 nan 8.310 nan 0.000 0.465 296 V N 1.297 121.215 119.914 0.006 0.000 2.709 296 V HA 0.635 4.756 4.120 0.002 0.000 0.308 296 V C -0.840 175.195 176.094 -0.099 0.000 1.062 296 V CA -0.650 61.629 62.300 -0.035 0.000 0.901 296 V CB 1.962 33.768 31.823 -0.028 0.000 1.003 296 V HN 0.879 nan 8.190 nan 0.000 0.425 297 V N 4.926 124.721 119.914 -0.197 0.000 2.435 297 V HA 0.566 4.687 4.120 0.002 0.000 0.290 297 V C -0.376 175.481 176.094 -0.395 0.000 1.030 297 V CA -0.541 61.578 62.300 -0.302 0.000 0.881 297 V CB 1.949 33.531 31.823 -0.401 0.000 0.983 297 V HN 0.599 nan 8.190 nan 0.000 0.445 298 V N 5.212 124.916 119.914 -0.351 0.000 2.444 298 V HA 0.461 4.582 4.120 0.002 0.000 0.294 298 V C -0.829 175.068 176.094 -0.329 0.000 1.022 298 V CA -0.494 61.622 62.300 -0.307 0.000 0.850 298 V CB 1.674 33.411 31.823 -0.143 0.000 0.992 298 V HN 0.669 nan 8.190 nan 0.000 0.426 299 F N 4.311 124.044 119.950 -0.361 0.000 2.335 299 F HA 0.445 4.973 4.527 0.002 0.000 0.365 299 F C 0.567 176.308 175.800 -0.098 0.000 1.122 299 F CA -0.435 57.416 58.000 -0.249 0.000 1.151 299 F CB 0.758 39.462 39.000 -0.493 0.000 1.282 299 F HN 0.525 nan 8.300 nan 0.000 0.513 300 N N 2.063 120.873 118.700 0.184 0.000 2.447 300 N HA 0.292 5.033 4.740 0.002 0.000 0.271 300 N C -0.074 175.563 175.510 0.211 0.000 1.226 300 N CA -0.253 52.894 53.050 0.162 0.000 0.980 300 N CB 0.663 39.201 38.487 0.086 0.000 1.206 300 N HN 0.463 nan 8.380 nan 0.000 0.558 301 K N -0.315 120.174 120.400 0.148 0.000 3.160 301 K HA -0.218 4.103 4.320 0.002 0.000 0.280 301 K C 0.499 177.197 176.600 0.163 0.000 1.154 301 K CA 0.373 56.717 56.287 0.095 0.000 0.822 301 K CB -1.574 30.972 32.500 0.076 0.000 1.239 301 K HN 0.642 nan 8.250 nan 0.000 0.489 302 W N 2.585 123.903 121.300 0.031 0.000 2.364 302 W HA -0.192 4.469 4.660 0.002 0.000 0.281 302 W C 1.508 178.083 176.519 0.093 0.000 1.219 302 W CA 2.008 59.401 57.345 0.081 0.000 1.220 302 W CB 0.037 29.662 29.460 0.275 0.000 1.127 302 W HN 0.374 nan 8.180 nan 0.000 0.556 303 D N 0.363 120.753 120.400 -0.017 0.000 2.310 303 D HA -0.194 4.447 4.640 0.002 0.000 0.212 303 D C 1.901 178.093 176.300 -0.180 0.000 0.965 303 D CA 0.886 54.746 54.000 -0.234 0.000 0.879 303 D CB -0.906 39.482 40.800 -0.687 0.000 0.921 303 D HN 0.306 nan 8.370 nan 0.000 0.510 304 L N 0.756 121.888 121.223 -0.151 0.000 2.567 304 L HA 0.123 4.464 4.340 0.002 0.000 0.225 304 L C 0.554 177.323 176.870 -0.168 0.000 1.119 304 L CA -0.155 54.607 54.840 -0.131 0.000 0.871 304 L CB 0.523 42.537 42.059 -0.074 0.000 1.036 304 L HN -0.166 nan 8.230 nan 0.000 0.459 305 V N 1.853 121.598 119.914 -0.282 0.000 2.508 305 V HA 0.060 4.181 4.120 0.002 0.000 0.281 305 V C 0.496 176.356 176.094 -0.390 0.000 1.041 305 V CA -0.664 61.419 62.300 -0.361 0.000 1.016 305 V CB 1.335 32.731 31.823 -0.712 0.000 0.984 305 V HN 0.062 nan 8.190 nan 0.000 0.478 306 V N 4.039 123.777 119.914 -0.294 0.000 2.614 306 V HA 0.350 4.471 4.120 0.002 0.000 0.291 306 V C 0.822 176.691 176.094 -0.375 0.000 1.049 306 V CA -0.389 61.668 62.300 -0.406 0.000 1.038 306 V CB 0.144 31.705 31.823 -0.437 0.000 0.980 306 V HN 0.993 nan 8.190 nan 0.000 0.481 307 H N 2.468 121.439 119.070 -0.165 0.000 2.776 307 H HA -0.225 4.332 4.556 0.002 0.000 0.300 307 H C 1.801 176.984 175.328 -0.242 0.000 1.161 307 H CA 1.302 57.259 56.048 -0.152 0.000 1.147 307 H CB -1.178 28.528 29.762 -0.092 0.000 1.366 307 H HN 1.041 nan 8.280 nan 0.000 0.397 308 R N 0.800 121.081 120.500 -0.365 0.000 2.119 308 R HA -0.164 4.177 4.340 0.002 0.000 0.246 308 R C 1.275 177.256 176.300 -0.532 0.000 1.146 308 R CA 1.906 57.563 56.100 -0.738 0.000 0.962 308 R CB -0.073 29.445 30.300 -1.303 0.000 0.863 308 R HN 0.158 nan 8.270 nan 0.000 0.442 309 E N 1.084 121.121 120.200 -0.271 0.000 2.338 309 E HA -0.098 4.253 4.350 0.002 0.000 0.197 309 E C 0.943 177.527 176.600 -0.027 0.000 1.007 309 E CA 1.072 57.419 56.400 -0.089 0.000 0.849 309 E CB 0.054 29.773 29.700 0.032 0.000 0.774 309 E HN 0.566 nan 8.360 nan 0.000 0.506 310 K N 0.173 120.542 120.400 -0.053 0.000 2.372 310 K HA 0.209 4.530 4.320 0.002 0.000 0.200 310 K C 0.969 177.583 176.600 0.024 0.000 1.022 310 K CA -0.050 56.245 56.287 0.013 0.000 1.125 310 K CB 0.618 33.122 32.500 0.006 0.000 0.855 310 K HN -0.102 nan 8.250 nan 0.000 0.524 311 R N -0.510 119.968 120.500 -0.037 0.000 2.577 311 R HA 0.148 4.489 4.340 0.002 0.000 0.344 311 R C 0.466 176.887 176.300 0.201 0.000 1.037 311 R CA -0.146 56.025 56.100 0.118 0.000 1.102 311 R CB 0.222 30.657 30.300 0.226 0.000 1.313 311 R HN 0.106 nan 8.270 nan 0.000 0.561 312 Y N 1.302 121.692 120.300 0.150 0.000 2.224 312 Y HA -0.197 4.354 4.550 0.002 0.000 0.289 312 Y C 1.851 177.835 175.900 0.139 0.000 1.146 312 Y CA 1.312 59.384 58.100 -0.047 0.000 1.182 312 Y CB -0.003 38.307 38.460 -0.250 0.000 0.983 312 Y HN 0.029 nan 8.280 nan 0.000 0.524 313 D N -0.159 120.406 120.400 0.275 0.000 2.117 313 D HA -0.178 4.463 4.640 0.002 0.000 0.198 313 D C 2.070 178.509 176.300 0.232 0.000 0.982 313 D CA 1.258 55.394 54.000 0.226 0.000 0.828 313 D CB -0.343 40.549 40.800 0.153 0.000 0.967 313 D HN 0.476 nan 8.370 nan 0.000 0.464 314 E N -0.232 120.097 120.200 0.215 0.000 2.038 314 E HA -0.198 4.153 4.350 0.002 0.000 0.195 314 E C 1.964 178.640 176.600 0.127 0.000 1.000 314 E CA 0.963 57.440 56.400 0.129 0.000 0.803 314 E CB -0.172 29.577 29.700 0.081 0.000 0.750 314 E HN 0.183 nan 8.360 nan 0.000 0.448 315 F N 0.810 120.869 119.950 0.181 0.000 2.234 315 F HA -0.117 4.411 4.527 0.002 0.000 0.299 315 F C 2.667 178.714 175.800 0.411 0.000 1.087 315 F CA 1.475 59.584 58.000 0.182 0.000 1.340 315 F CB -0.492 38.547 39.000 0.065 0.000 1.031 315 F HN 0.060 nan 8.300 nan 0.000 0.500 316 T N -0.459 114.458 114.554 0.605 0.000 2.821 316 T HA -0.213 4.138 4.350 0.002 0.000 0.267 316 T C 2.015 176.983 174.700 0.448 0.000 1.046 316 T CA 1.381 63.819 62.100 0.565 0.000 1.139 316 T CB -0.193 68.941 68.868 0.442 0.000 0.871 316 T HN 0.185 nan 8.240 nan 0.000 0.454 317 K N 0.511 121.091 120.400 0.299 0.000 2.097 317 K HA -0.027 4.295 4.320 0.002 0.000 0.205 317 K C 2.232 178.939 176.600 0.177 0.000 1.050 317 K CA 0.803 57.204 56.287 0.190 0.000 0.938 317 K CB -0.258 32.315 32.500 0.122 0.000 0.718 317 K HN 0.159 nan 8.250 nan 0.000 0.442 318 L N 0.954 122.301 121.223 0.206 0.000 2.046 318 L HA -0.119 4.222 4.340 0.002 0.000 0.208 318 L C 2.035 179.077 176.870 0.287 0.000 1.077 318 L CA 1.610 56.567 54.840 0.195 0.000 0.747 318 L CB -0.771 41.377 42.059 0.148 0.000 0.896 318 L HN 0.282 nan 8.230 nan 0.000 0.432 319 F N 0.519 120.634 119.950 0.274 0.000 2.102 319 F HA -0.200 4.328 4.527 0.002 0.000 0.298 319 F C 2.499 178.364 175.800 0.109 0.000 1.105 319 F CA 1.743 59.852 58.000 0.181 0.000 1.239 319 F CB -0.452 38.666 39.000 0.196 0.000 0.991 319 F HN 0.013 nan 8.300 nan 0.000 0.474 320 R N 0.341 120.747 120.500 -0.158 0.000 2.096 320 R HA -0.125 4.217 4.340 0.002 0.000 0.235 320 R C 2.111 178.336 176.300 -0.125 0.000 1.127 320 R CA 1.767 57.692 56.100 -0.292 0.000 0.968 320 R CB -0.523 29.741 30.300 -0.060 0.000 0.861 320 R HN 0.496 nan 8.270 nan 0.000 0.440 321 E N 0.202 120.396 120.200 -0.010 0.000 2.122 321 E HA -0.059 4.292 4.350 0.002 0.000 0.190 321 E C 1.808 178.478 176.600 0.116 0.000 0.977 321 E CA 0.589 57.019 56.400 0.051 0.000 0.820 321 E CB 0.216 29.943 29.700 0.045 0.000 0.770 321 E HN 0.145 nan 8.360 nan 0.000 0.462 322 K N 0.277 120.712 120.400 0.058 0.000 2.262 322 K HA 0.111 4.433 4.320 0.002 0.000 0.200 322 K C 1.314 177.893 176.600 -0.036 0.000 1.049 322 K CA 0.486 56.807 56.287 0.057 0.000 0.979 322 K CB 0.564 33.120 32.500 0.095 0.000 0.773 322 K HN 0.138 nan 8.250 nan 0.000 0.474 323 L N 1.647 122.782 121.223 -0.147 0.000 3.209 323 L HA 0.179 4.521 4.340 0.002 0.000 0.279 323 L C 0.893 177.518 176.870 -0.407 0.000 1.301 323 L CA -0.394 54.333 54.840 -0.188 0.000 1.004 323 L CB -0.080 41.924 42.059 -0.092 0.000 1.402 323 L HN 0.099 nan 8.230 nan 0.000 0.577 324 Y N -2.179 117.886 120.300 -0.391 0.000 2.315 324 Y HA -0.201 4.350 4.550 0.002 0.000 0.288 324 Y C 1.833 177.537 175.900 -0.326 0.000 1.154 324 Y CA 0.741 58.587 58.100 -0.423 0.000 1.229 324 Y CB -1.237 36.978 38.460 -0.408 0.000 0.980 324 Y HN 0.055 nan 8.280 nan 0.000 0.540 325 F N 1.770 121.420 119.950 -0.500 0.000 2.154 325 F HA -0.199 4.329 4.527 0.002 0.000 0.301 325 F C 1.737 177.416 175.800 -0.202 0.000 1.087 325 F CA 1.696 59.544 58.000 -0.253 0.000 1.274 325 F CB -0.453 38.369 39.000 -0.297 0.000 1.009 325 F HN 0.244 nan 8.300 nan 0.000 0.485 326 I N -2.126 118.336 120.570 -0.180 0.000 3.424 326 I HA 0.281 4.452 4.170 0.002 0.000 0.339 326 I C 0.342 176.043 176.117 -0.694 0.000 1.549 326 I CA -0.415 60.492 61.300 -0.655 0.000 1.049 326 I CB -0.216 37.595 38.000 -0.316 0.000 1.439 326 I HN -0.088 nan 8.210 nan 0.000 0.500 327 D N 0.703 120.808 120.400 -0.492 0.000 2.392 327 D HA -0.259 4.382 4.640 0.002 0.000 0.228 327 D C 1.476 177.766 176.300 -0.017 0.000 1.003 327 D CA 0.780 54.593 54.000 -0.312 0.000 0.917 327 D CB -0.610 40.016 40.800 -0.289 0.000 0.890 327 D HN 0.734 nan 8.370 nan 0.000 0.532 328 Y N -0.641 119.762 120.300 0.172 0.000 2.546 328 Y HA 0.329 4.880 4.550 0.002 0.000 0.287 328 Y C 0.562 176.567 175.900 0.175 0.000 1.158 328 Y CA -0.996 57.200 58.100 0.160 0.000 1.307 328 Y CB -0.866 37.677 38.460 0.139 0.000 1.036 328 Y HN -0.233 nan 8.280 nan 0.000 0.532 329 S N 2.986 118.785 115.700 0.165 0.000 2.564 329 S HA 0.232 4.703 4.470 0.002 0.000 0.278 329 S C -2.380 172.272 174.600 0.086 0.000 1.333 329 S CA -0.988 57.318 58.200 0.176 0.000 1.048 329 S CB 0.657 63.907 63.200 0.082 0.000 0.900 329 S HN 0.057 nan 8.310 nan 0.000 0.505 330 P HA 0.200 nan 4.420 nan 0.000 0.271 330 P C -0.962 176.201 177.300 -0.228 0.000 1.216 330 P CA -0.440 62.630 63.100 -0.050 0.000 0.776 330 P CB 0.404 32.093 31.700 -0.018 0.000 0.881 331 L N 5.038 126.072 121.223 -0.314 0.000 2.298 331 L HA 0.428 4.769 4.340 0.002 0.000 0.284 331 L C -1.124 175.540 176.870 -0.343 0.000 1.013 331 L CA -0.171 54.342 54.840 -0.545 0.000 0.824 331 L CB 0.236 41.861 42.059 -0.725 0.000 1.221 331 L HN 0.159 nan 8.230 nan 0.000 0.418 332 I N 5.141 125.486 120.570 -0.375 0.000 2.441 332 I HA 0.327 4.498 4.170 0.002 0.000 0.295 332 I C -0.654 175.240 176.117 -0.372 0.000 0.994 332 I CA -0.393 60.773 61.300 -0.223 0.000 1.144 332 I CB 1.316 39.243 38.000 -0.121 0.000 1.314 332 I HN 0.395 nan 8.210 nan 0.000 0.445 333 F N 4.006 123.837 119.950 -0.197 0.000 2.385 333 F HA 0.458 4.986 4.527 0.002 0.000 0.360 333 F C 0.935 176.678 175.800 -0.096 0.000 1.122 333 F CA -0.418 57.375 58.000 -0.344 0.000 1.090 333 F CB 1.474 39.945 39.000 -0.881 0.000 1.150 333 F HN 0.477 nan 8.300 nan 0.000 0.472 334 T N -0.985 113.658 114.554 0.149 0.000 2.907 334 T HA 0.673 5.024 4.350 0.002 0.000 0.290 334 T C -0.634 174.252 174.700 0.311 0.000 1.066 334 T CA -1.007 61.241 62.100 0.247 0.000 1.012 334 T CB 1.846 70.789 68.868 0.126 0.000 1.184 334 T HN 0.388 nan 8.240 nan 0.000 0.522 335 S N -0.257 115.586 115.700 0.237 0.000 2.652 335 S HA 0.571 5.042 4.470 0.002 0.000 0.252 335 S C 1.096 175.660 174.600 -0.059 0.000 1.219 335 S CA -0.174 58.012 58.200 -0.023 0.000 1.151 335 S CB 0.110 62.998 63.200 -0.521 0.000 1.080 335 S HN 1.075 nan 8.310 nan 0.000 0.481 336 A N 3.261 126.063 122.820 -0.029 0.000 1.972 336 A HA -0.055 4.267 4.320 0.002 0.000 0.219 336 A C 1.669 179.208 177.584 -0.075 0.000 1.169 336 A CA 2.045 54.064 52.037 -0.029 0.000 0.635 336 A CB -0.674 18.320 19.000 -0.010 0.000 0.810 336 A HN 0.797 nan 8.150 nan 0.000 0.446 337 D N -0.534 119.791 120.400 -0.125 0.000 2.084 337 D HA -0.108 4.534 4.640 0.002 0.000 0.196 337 D C 1.776 177.964 176.300 -0.187 0.000 0.985 337 D CA 1.243 55.156 54.000 -0.145 0.000 0.826 337 D CB 0.048 40.749 40.800 -0.164 0.000 0.978 337 D HN 0.171 nan 8.370 nan 0.000 0.456 338 K N -0.461 119.733 120.400 -0.343 0.000 2.418 338 K HA 0.184 4.505 4.320 0.002 0.000 0.195 338 K C 1.076 177.584 176.600 -0.155 0.000 1.035 338 K CA 0.767 56.822 56.287 -0.388 0.000 1.003 338 K CB 0.294 32.191 32.500 -1.005 0.000 0.793 338 K HN 0.291 nan 8.250 nan 0.000 0.494 339 G N 1.884 110.635 108.800 -0.082 0.000 2.291 339 G HA2 -0.174 3.787 3.960 0.002 0.000 0.271 339 G HA3 -0.174 3.787 3.960 0.002 0.000 0.271 339 G C -0.889 174.178 174.900 0.278 0.000 1.099 339 G CA -0.353 44.791 45.100 0.074 0.000 0.919 339 G HN 0.091 nan 8.290 nan 0.000 0.496 340 W N 0.234 121.567 121.300 0.054 0.000 2.391 340 W HA 0.608 5.270 4.660 0.002 0.000 0.311 340 W C 0.872 177.430 176.519 0.065 0.000 1.087 340 W CA -1.312 56.078 57.345 0.075 0.000 1.209 340 W CB 0.341 29.878 29.460 0.129 0.000 1.273 340 W HN 0.315 nan 8.180 nan 0.000 0.482 341 N N 1.856 120.704 118.700 0.246 0.000 2.714 341 N HA -0.212 4.529 4.740 0.002 0.000 0.250 341 N C 0.838 176.407 175.510 0.099 0.000 1.117 341 N CA 0.858 53.991 53.050 0.139 0.000 0.719 341 N CB -1.038 37.531 38.487 0.136 0.000 1.081 341 N HN 0.295 nan 8.380 nan 0.000 0.557 342 I N 0.473 121.099 120.570 0.093 0.000 2.315 342 I HA -0.158 4.014 4.170 0.002 0.000 0.248 342 I C 1.984 178.120 176.117 0.032 0.000 1.117 342 I CA 1.138 62.468 61.300 0.051 0.000 1.404 342 I CB -0.575 37.444 38.000 0.031 0.000 1.071 342 I HN 0.149 nan 8.210 nan 0.000 0.419 343 D N 0.771 121.192 120.400 0.035 0.000 2.117 343 D HA -0.112 4.529 4.640 0.002 0.000 0.197 343 D C 1.493 177.808 176.300 0.025 0.000 0.987 343 D CA 0.771 54.785 54.000 0.025 0.000 0.829 343 D CB 0.064 40.879 40.800 0.024 0.000 0.961 343 D HN 0.322 nan 8.370 nan 0.000 0.460 347 D N 2.884 123.312 120.400 0.047 0.000 2.149 347 D HA 0.003 4.644 4.640 0.002 0.000 0.198 347 D C 1.220 177.561 176.300 0.070 0.000 0.990 347 D CA 1.390 55.428 54.000 0.063 0.000 0.839 347 D CB -0.148 40.681 40.800 0.047 0.000 0.948 347 D HN 0.393 nan 8.370 nan 0.000 0.460 351 L N 2.228 123.546 121.223 0.158 0.000 2.046 351 L HA 0.218 4.559 4.340 0.002 0.000 0.208 351 L C 2.101 179.070 176.870 0.165 0.000 1.077 351 L CA 2.453 57.380 54.840 0.145 0.000 0.747 351 L CB -0.796 41.324 42.059 0.101 0.000 0.896 351 L HN 0.227 nan 8.230 nan 0.000 0.432 352 A N -1.249 121.664 122.820 0.155 0.000 1.877 352 A HA -0.300 4.021 4.320 0.002 0.000 0.216 352 A C 2.328 180.017 177.584 0.175 0.000 1.186 352 A CA 1.929 54.055 52.037 0.147 0.000 0.620 352 A CB -1.301 17.759 19.000 0.101 0.000 0.822 352 A HN 0.640 nan 8.150 nan 0.000 0.443 353 Y N 0.580 120.934 120.300 0.090 0.000 2.224 353 Y HA -0.070 4.481 4.550 0.002 0.000 0.289 353 Y C 2.639 178.653 175.900 0.190 0.000 1.146 353 Y CA 1.083 59.258 58.100 0.125 0.000 1.182 353 Y CB -0.468 38.039 38.460 0.079 0.000 0.983 353 Y HN 0.315 nan 8.280 nan 0.000 0.524 354 A N -0.926 122.004 122.820 0.183 0.000 1.902 354 A HA -0.176 4.146 4.320 0.002 0.000 0.217 354 A C 2.419 180.076 177.584 0.120 0.000 1.181 354 A CA 2.036 54.144 52.037 0.118 0.000 0.623 354 A CB -1.098 18.005 19.000 0.171 0.000 0.818 354 A HN 0.471 nan 8.150 nan 0.000 0.443 355 S N -1.717 114.119 115.700 0.227 0.000 2.368 355 S HA -0.141 4.330 4.470 0.002 0.000 0.224 355 S C 1.820 176.662 174.600 0.403 0.000 1.029 355 S CA 1.274 59.707 58.200 0.388 0.000 0.988 355 S CB -0.550 62.877 63.200 0.378 0.000 0.838 355 S HN 0.645 nan 8.310 nan 0.000 0.462 356 Y N 2.924 123.254 120.300 0.049 0.000 2.315 356 Y HA -0.166 4.385 4.550 0.002 0.000 0.288 356 Y C 2.306 178.111 175.900 -0.159 0.000 1.154 356 Y CA 1.541 59.591 58.100 -0.084 0.000 1.229 356 Y CB -0.472 37.875 38.460 -0.189 0.000 0.980 356 Y HN 0.378 nan 8.280 nan 0.000 0.540 357 T N -3.617 110.842 114.554 -0.158 0.000 3.129 357 T HA 0.219 4.570 4.350 0.002 0.000 0.267 357 T C 0.399 175.037 174.700 -0.103 0.000 1.018 357 T CA -0.138 61.819 62.100 -0.239 0.000 0.903 357 T CB -0.400 68.250 68.868 -0.363 0.000 1.067 357 T HN -0.025 nan 8.240 nan 0.000 0.549 358 T N 3.150 117.717 114.554 0.021 0.000 2.856 358 T HA 0.402 4.753 4.350 0.002 0.000 0.292 358 T C -0.208 174.525 174.700 0.054 0.000 0.980 358 T CA -0.378 61.701 62.100 -0.036 0.000 1.091 358 T CB 1.005 69.734 68.868 -0.231 0.000 0.936 358 T HN 0.297 nan 8.240 nan 0.000 0.503 359 K N 2.063 122.431 120.400 -0.054 0.000 2.221 359 K HA 0.666 4.987 4.320 0.002 0.000 0.258 359 K C -0.516 176.077 176.600 -0.012 0.000 0.944 359 K CA -0.914 55.363 56.287 -0.017 0.000 0.823 359 K CB 1.869 34.333 32.500 -0.060 0.000 1.113 359 K HN 0.459 nan 8.250 nan 0.000 0.431 360 V N -0.219 119.756 119.914 0.102 0.000 2.815 360 V HA 0.580 4.701 4.120 0.002 0.000 0.314 360 V C -2.690 173.475 176.094 0.118 0.000 1.064 360 V CA -2.912 59.455 62.300 0.111 0.000 0.952 360 V CB 1.291 33.266 31.823 0.253 0.000 1.020 360 V HN 0.549 nan 8.190 nan 0.000 0.439 361 P HA 0.190 nan 4.420 nan 0.000 0.268 361 P C 0.971 178.343 177.300 0.120 0.000 1.205 361 P CA 0.317 63.475 63.100 0.097 0.000 0.771 361 P CB 0.895 32.655 31.700 0.099 0.000 0.858 362 S N 0.997 116.759 115.700 0.103 0.000 2.423 362 S HA -0.162 4.309 4.470 0.002 0.000 0.231 362 S C 1.782 176.435 174.600 0.088 0.000 1.014 362 S CA 1.288 59.550 58.200 0.104 0.000 0.965 362 S CB -1.283 61.970 63.200 0.088 0.000 0.785 362 S HN 0.532 nan 8.310 nan 0.000 0.495 363 S N 2.598 118.358 115.700 0.100 0.000 2.399 363 S HA 0.097 4.568 4.470 0.002 0.000 0.231 363 S C 2.040 176.672 174.600 0.054 0.000 1.022 363 S CA 0.724 58.970 58.200 0.076 0.000 0.983 363 S CB -0.848 62.471 63.200 0.199 0.000 0.803 363 S HN 0.764 nan 8.310 nan 0.000 0.480 364 A N 1.941 124.816 122.820 0.093 0.000 1.897 364 A HA 0.207 4.528 4.320 0.002 0.000 0.215 364 A C 2.198 179.836 177.584 0.090 0.000 1.181 364 A CA 1.123 53.217 52.037 0.094 0.000 0.620 364 A CB -0.760 18.319 19.000 0.131 0.000 0.821 364 A HN 0.537 nan 8.150 nan 0.000 0.443 365 I N 0.385 121.026 120.570 0.119 0.000 2.163 365 I HA -0.285 3.886 4.170 0.002 0.000 0.243 365 I C 2.030 178.205 176.117 0.096 0.000 1.085 365 I CA 1.323 62.699 61.300 0.127 0.000 1.347 365 I CB -0.386 37.708 38.000 0.157 0.000 1.044 365 I HN 0.347 nan 8.210 nan 0.000 0.408 366 N N -0.155 118.584 118.700 0.065 0.000 2.354 366 N HA -0.124 4.617 4.740 0.002 0.000 0.179 366 N C 1.981 177.470 175.510 -0.035 0.000 1.021 366 N CA 1.208 54.279 53.050 0.036 0.000 0.887 366 N CB -0.089 38.399 38.487 0.001 0.000 0.974 366 N HN 0.249 nan 8.380 nan 0.000 0.437 367 S N 0.896 116.564 115.700 -0.054 0.000 2.368 367 S HA -0.008 4.463 4.470 0.002 0.000 0.224 367 S C 2.016 176.557 174.600 -0.099 0.000 1.029 367 S CA 1.144 59.295 58.200 -0.081 0.000 0.988 367 S CB -0.051 63.113 63.200 -0.059 0.000 0.838 367 S HN 0.355 nan 8.310 nan 0.000 0.462 368 A N 1.335 124.106 122.820 -0.081 0.000 1.898 368 A HA 0.078 4.400 4.320 0.002 0.000 0.216 368 A C 2.147 179.580 177.584 -0.252 0.000 1.181 368 A CA 1.503 53.429 52.037 -0.185 0.000 0.620 368 A CB -0.904 18.062 19.000 -0.056 0.000 0.819 368 A HN 0.572 nan 8.150 nan 0.000 0.442 369 L N -0.108 121.047 121.223 -0.113 0.000 2.042 369 L HA -0.213 4.128 4.340 0.002 0.000 0.210 369 L C 2.401 179.203 176.870 -0.113 0.000 1.076 369 L CA 2.397 57.187 54.840 -0.083 0.000 0.749 369 L CB -0.633 41.474 42.059 0.081 0.000 0.893 369 L HN 0.502 nan 8.230 nan 0.000 0.432 370 Q N -0.795 118.947 119.800 -0.097 0.000 2.172 370 Q HA -0.218 4.123 4.340 0.002 0.000 0.200 370 Q C 2.192 178.098 176.000 -0.157 0.000 0.964 370 Q CA 1.503 57.246 55.803 -0.100 0.000 0.855 370 Q CB -0.117 28.576 28.738 -0.075 0.000 0.918 370 Q HN 0.536 nan 8.270 nan 0.000 0.444 371 K N 0.440 120.718 120.400 -0.203 0.000 2.057 371 K HA -0.123 4.198 4.320 0.002 0.000 0.206 371 K C 1.864 178.226 176.600 -0.396 0.000 1.050 371 K CA 1.183 57.342 56.287 -0.212 0.000 0.935 371 K CB 0.122 32.488 32.500 -0.223 0.000 0.715 371 K HN 0.007 nan 8.250 nan 0.000 0.439 372 V N 1.706 121.271 119.914 -0.582 0.000 2.379 372 V HA -0.190 3.931 4.120 0.002 0.000 0.245 372 V C 2.289 177.863 176.094 -0.866 0.000 1.044 372 V CA 1.346 63.080 62.300 -0.944 0.000 1.036 372 V CB -0.335 31.169 31.823 -0.531 0.000 0.664 372 V HN 0.325 nan 8.190 nan 0.000 0.453 373 L N 0.318 121.314 121.223 -0.377 0.000 2.265 373 L HA -0.158 4.183 4.340 0.002 0.000 0.215 373 L C 2.679 179.402 176.870 -0.245 0.000 1.117 373 L CA 1.204 55.906 54.840 -0.231 0.000 0.782 373 L CB -0.737 41.259 42.059 -0.104 0.000 0.914 373 L HN 0.386 nan 8.230 nan 0.000 0.441 374 A N 0.829 123.489 122.820 -0.268 0.000 1.978 374 A HA -0.209 4.112 4.320 0.002 0.000 0.220 374 A C 1.556 179.133 177.584 -0.012 0.000 1.170 374 A CA 1.729 53.704 52.037 -0.103 0.000 0.636 374 A CB -0.578 18.409 19.000 -0.022 0.000 0.810 374 A HN 0.585 nan 8.150 nan 0.000 0.448 375 F N -2.219 117.733 119.950 0.003 0.000 2.735 375 F HA 0.524 5.052 4.527 0.002 0.000 0.304 375 F C -0.240 175.562 175.800 0.003 0.000 1.119 375 F CA -0.694 57.309 58.000 0.006 0.000 1.280 375 F CB -0.465 38.546 39.000 0.018 0.000 0.994 375 F HN -0.174 nan 8.300 nan 0.000 0.520 376 T N 1.438 115.926 114.554 -0.110 0.000 2.881 376 T HA 0.349 4.700 4.350 0.002 0.000 0.290 376 T C -0.866 173.752 174.700 -0.137 0.000 1.000 376 T CA -0.687 61.346 62.100 -0.112 0.000 0.978 376 T CB 1.463 70.199 68.868 -0.221 0.000 0.997 376 T HN 0.079 nan 8.240 nan 0.000 0.443 377 N N 3.336 121.960 118.700 -0.126 0.000 2.444 377 N HA 0.375 5.116 4.740 0.002 0.000 0.262 377 N C -0.466 174.934 175.510 -0.184 0.000 0.974 377 N CA -0.451 52.524 53.050 -0.125 0.000 0.933 377 N CB 1.538 39.980 38.487 -0.075 0.000 1.137 377 N HN 0.504 nan 8.380 nan 0.000 0.498 378 L N 3.421 124.524 121.223 -0.201 0.000 2.426 378 L HA 0.301 4.642 4.340 0.002 0.000 0.271 378 L C -1.264 175.507 176.870 -0.166 0.000 1.169 378 L CA -1.264 53.437 54.840 -0.231 0.000 0.836 378 L CB 0.057 41.983 42.059 -0.222 0.000 1.112 378 L HN 0.260 nan 8.230 nan 0.000 0.465 379 P HA 0.218 nan 4.420 nan 0.000 0.275 379 P C -0.090 177.145 177.300 -0.107 0.000 1.270 379 P CA -0.410 62.616 63.100 -0.123 0.000 0.791 379 P CB 0.661 32.287 31.700 -0.124 0.000 1.089 380 R N -1.360 119.089 120.500 -0.085 0.000 3.676 380 R HA -0.203 4.138 4.340 0.002 0.000 0.537 380 R C 1.231 177.490 176.300 -0.068 0.000 0.241 380 R CA 1.515 57.572 56.100 -0.072 0.000 1.670 380 R CB -2.166 28.087 30.300 -0.078 0.000 0.948 380 R HN 0.763 nan 8.270 nan 0.000 0.589 381 G N 0.289 109.052 108.800 -0.063 0.000 3.820 381 G HA2 0.373 4.335 3.960 0.002 0.000 0.293 381 G HA3 0.373 4.335 3.960 0.002 0.000 0.293 381 G C -0.386 174.472 174.900 -0.069 0.000 1.152 381 G CA -0.426 44.642 45.100 -0.053 0.000 0.921 381 G HN 0.260 nan 8.290 nan 0.000 0.544 382 L N 0.801 121.963 121.223 -0.101 0.000 2.453 382 L HA 0.422 4.763 4.340 0.002 0.000 0.272 382 L C -0.136 176.635 176.870 -0.165 0.000 1.182 382 L CA 0.313 55.071 54.840 -0.136 0.000 0.858 382 L CB 0.477 42.441 42.059 -0.158 0.000 1.120 382 L HN -0.022 nan 8.230 nan 0.000 0.474 383 K N 6.423 126.678 120.400 -0.241 0.000 2.443 383 K HA 0.527 4.848 4.320 0.002 0.000 0.252 383 K C -1.326 174.925 176.600 -0.582 0.000 0.933 383 K CA -0.538 55.530 56.287 -0.365 0.000 0.792 383 K CB 1.925 34.207 32.500 -0.363 0.000 1.185 383 K HN 0.531 nan 8.250 nan 0.000 0.425 384 I N 4.398 124.720 120.570 -0.412 0.000 2.390 384 I HA 0.195 4.367 4.170 0.002 0.000 0.283 384 I C 0.462 176.483 176.117 -0.159 0.000 1.016 384 I CA -0.496 60.643 61.300 -0.270 0.000 1.151 384 I CB 0.571 38.533 38.000 -0.063 0.000 1.293 384 I HN 0.639 nan 8.210 nan 0.000 0.458 385 F N 5.738 125.800 119.950 0.186 0.000 2.060 385 F HA 0.012 4.540 4.527 0.002 0.000 0.295 385 F C 0.798 176.815 175.800 0.361 0.000 1.120 385 F CA 0.980 59.125 58.000 0.243 0.000 1.205 385 F CB -0.015 39.156 39.000 0.285 0.000 0.986 385 F HN 0.415 nan 8.300 nan 0.000 0.470 386 F N -1.962 118.214 119.950 0.376 0.000 2.807 386 F HA 0.740 5.268 4.527 0.002 0.000 0.316 386 F C -0.620 175.339 175.800 0.264 0.000 1.162 386 F CA -1.453 56.691 58.000 0.240 0.000 0.910 386 F CB 0.852 39.895 39.000 0.072 0.000 1.314 386 F HN -0.059 nan 8.300 nan 0.000 0.454 387 G N -0.027 108.851 108.800 0.131 0.000 2.694 387 G HA2 0.808 4.769 3.960 0.002 0.000 0.290 387 G HA3 0.808 4.769 3.960 0.002 0.000 0.290 387 G C -1.848 172.979 174.900 -0.121 0.000 1.386 387 G CA -0.553 44.283 45.100 -0.439 0.000 0.872 387 G HN 1.838 nan 8.290 nan 0.000 0.475 388 V N -2.460 117.343 119.914 -0.185 0.000 3.120 388 V HA 0.726 4.848 4.120 0.002 0.000 0.303 388 V C -0.803 175.232 176.094 -0.097 0.000 1.238 388 V CA -1.082 61.212 62.300 -0.009 0.000 1.008 388 V CB 1.500 33.377 31.823 0.089 0.000 1.064 388 V HN 0.935 nan 8.190 nan 0.000 0.434 389 Q N 0.954 120.669 119.800 -0.142 0.000 2.286 389 Q HA 0.593 4.934 4.340 0.002 0.000 0.257 389 Q C 0.378 176.178 176.000 -0.332 0.000 0.941 389 Q CA 0.117 55.604 55.803 -0.527 0.000 0.912 389 Q CB 1.809 30.207 28.738 -0.568 0.000 1.192 389 Q HN 1.350 nan 8.270 nan 0.000 0.410 390 V N -0.492 119.205 119.914 -0.362 0.000 3.477 390 V HA 0.446 4.567 4.120 0.002 0.000 0.297 390 V C -0.190 175.777 176.094 -0.211 0.000 1.433 390 V CA -0.003 62.168 62.300 -0.216 0.000 1.052 390 V CB 0.856 32.586 31.823 -0.155 0.000 0.895 390 V HN 0.688 nan 8.190 nan 0.000 0.438 391 D N -0.303 119.924 120.400 -0.288 0.000 2.710 391 D HA 0.527 5.168 4.640 0.002 0.000 0.276 391 D C -1.192 174.922 176.300 -0.310 0.000 1.267 391 D CA -0.138 53.714 54.000 -0.247 0.000 0.772 391 D CB 2.318 43.000 40.800 -0.197 0.000 1.299 391 D HN 0.352 nan 8.370 nan 0.000 0.421 392 I N -2.483 117.910 120.570 -0.294 0.000 3.206 392 I HA 0.575 4.747 4.170 0.002 0.000 0.313 392 I C -0.367 175.450 176.117 -0.499 0.000 1.103 392 I CA -0.999 60.084 61.300 -0.363 0.000 0.985 392 I CB 1.862 39.684 38.000 -0.296 0.000 1.240 392 I HN 0.366 nan 8.210 nan 0.000 0.464 393 K N 0.250 120.138 120.400 -0.853 0.000 3.419 393 K HA -0.123 4.198 4.320 0.002 0.000 0.272 393 K C -2.447 173.705 176.600 -0.747 0.000 0.973 393 K CA 0.067 55.531 56.287 -1.372 0.000 0.749 393 K CB -1.722 30.300 32.500 -0.796 0.000 1.403 393 K HN 0.584 nan 8.250 nan 0.000 0.456 394 P HA 0.319 nan 4.420 nan 0.000 0.283 394 P C -2.697 174.308 177.300 -0.490 0.000 1.278 394 P CA -2.215 60.500 63.100 -0.641 0.000 0.834 394 P CB 0.851 32.212 31.700 -0.564 0.000 1.150 395 P HA 0.117 nan 4.420 nan 0.000 0.263 395 P C -0.560 176.546 177.300 -0.324 0.000 1.195 395 P CA 1.024 63.897 63.100 -0.379 0.000 0.762 395 P CB -0.069 31.361 31.700 -0.450 0.000 0.799 396 T N 4.111 118.383 114.554 -0.469 0.000 2.881 396 T HA 0.596 4.948 4.350 0.002 0.000 0.290 396 T C -0.790 173.586 174.700 -0.539 0.000 1.000 396 T CA -0.203 61.749 62.100 -0.248 0.000 0.978 396 T CB 0.488 69.273 68.868 -0.138 0.000 0.997 396 T HN -0.001 nan 8.240 nan 0.000 0.443 397 F N 2.130 122.015 119.950 -0.109 0.000 2.520 397 F HA 0.682 5.210 4.527 0.002 0.000 0.322 397 F C -0.365 175.263 175.800 -0.288 0.000 1.103 397 F CA -1.344 56.536 58.000 -0.199 0.000 0.926 397 F CB 1.465 40.371 39.000 -0.157 0.000 1.154 397 F HN 0.297 nan 8.300 nan 0.000 0.453 398 L N 3.790 124.857 121.223 -0.260 0.000 2.296 398 L HA 0.636 4.977 4.340 0.002 0.000 0.286 398 L C -1.650 174.917 176.870 -0.505 0.000 1.023 398 L CA -0.377 54.255 54.840 -0.347 0.000 0.812 398 L CB 0.378 42.270 42.059 -0.279 0.000 1.223 398 L HN 0.419 nan 8.230 nan 0.000 0.421 399 F N 4.695 124.399 119.950 -0.410 0.000 2.482 399 F HA 0.499 5.027 4.527 0.002 0.000 0.331 399 F C -0.500 175.151 175.800 -0.249 0.000 1.115 399 F CA -0.246 57.615 58.000 -0.231 0.000 0.955 399 F CB 1.452 40.356 39.000 -0.159 0.000 1.136 399 F HN 0.254 nan 8.300 nan 0.000 0.452 400 F N 3.477 123.329 119.950 -0.164 0.000 2.411 400 F HA 0.566 5.094 4.527 0.002 0.000 0.355 400 F C 0.190 176.037 175.800 0.079 0.000 1.117 400 F CA -0.833 57.109 58.000 -0.097 0.000 1.139 400 F CB 0.965 39.719 39.000 -0.409 0.000 1.120 400 F HN 0.207 nan 8.300 nan 0.000 0.493 401 V N 0.838 120.882 119.914 0.217 0.000 3.102 401 V HA 0.501 4.622 4.120 0.002 0.000 0.312 401 V C 0.302 176.451 176.094 0.092 0.000 1.135 401 V CA -0.982 61.295 62.300 -0.038 0.000 1.022 401 V CB 1.999 33.816 31.823 -0.010 0.000 1.056 401 V HN 0.643 nan 8.190 nan 0.000 0.436 402 N N 0.899 119.545 118.700 -0.090 0.000 2.354 402 N HA 0.025 4.766 4.740 0.002 0.000 0.179 402 N C 0.502 176.060 175.510 0.081 0.000 1.021 402 N CA 1.217 54.366 53.050 0.165 0.000 0.887 402 N CB 0.208 38.773 38.487 0.130 0.000 0.974 402 N HN 0.892 nan 8.380 nan 0.000 0.437 403 S N -1.029 114.668 115.700 -0.004 0.000 2.603 403 S HA 0.462 4.934 4.470 0.002 0.000 0.274 403 S C 0.459 175.016 174.600 -0.070 0.000 1.168 403 S CA -0.821 57.365 58.200 -0.022 0.000 0.963 403 S CB 0.503 63.680 63.200 -0.038 0.000 1.078 403 S HN 0.109 nan 8.310 nan 0.000 0.477 404 I N 3.496 124.031 120.570 -0.059 0.000 2.500 404 I HA 0.055 4.226 4.170 0.002 0.000 0.252 404 I C 2.823 178.845 176.117 -0.158 0.000 1.142 404 I CA 1.350 62.581 61.300 -0.114 0.000 1.451 404 I CB -0.412 37.558 38.000 -0.050 0.000 1.093 404 I HN 0.865 nan 8.210 nan 0.000 0.430 405 E N 1.658 121.795 120.200 -0.105 0.000 2.268 405 E HA -0.200 4.151 4.350 0.002 0.000 0.195 405 E C 1.972 178.498 176.600 -0.122 0.000 0.995 405 E CA 0.970 57.309 56.400 -0.101 0.000 0.836 405 E CB -0.553 29.108 29.700 -0.065 0.000 0.763 405 E HN 0.519 nan 8.360 nan 0.000 0.491 406 K N -0.266 120.056 120.400 -0.131 0.000 2.459 406 K HA 0.141 4.462 4.320 0.002 0.000 0.193 406 K C 0.151 176.637 176.600 -0.189 0.000 1.030 406 K CA 0.097 56.301 56.287 -0.138 0.000 1.026 406 K CB 0.691 33.120 32.500 -0.119 0.000 0.809 406 K HN 0.242 nan 8.250 nan 0.000 0.504 407 V N 3.259 123.015 119.914 -0.264 0.000 2.353 407 V HA 0.093 4.214 4.120 0.002 0.000 0.264 407 V C 0.175 176.089 176.094 -0.301 0.000 1.049 407 V CA -0.230 61.849 62.300 -0.368 0.000 0.896 407 V CB 0.450 31.838 31.823 -0.726 0.000 1.025 407 V HN 0.085 nan 8.190 nan 0.000 0.475 408 K N 2.895 123.168 120.400 -0.210 0.000 2.288 408 K HA 0.386 4.707 4.320 0.002 0.000 0.234 408 K C 1.078 177.608 176.600 -0.116 0.000 1.037 408 K CA -0.952 55.247 56.287 -0.148 0.000 0.914 408 K CB 0.821 33.253 32.500 -0.113 0.000 1.197 408 K HN 0.305 nan 8.250 nan 0.000 0.471 409 N N 1.142 119.797 118.700 -0.074 0.000 2.091 409 N HA -0.134 4.607 4.740 0.002 0.000 0.193 409 N C -1.268 174.228 175.510 -0.023 0.000 1.021 409 N CA 1.967 54.994 53.050 -0.038 0.000 0.862 409 N CB -0.914 37.560 38.487 -0.022 0.000 1.018 409 N HN 0.318 nan 8.380 nan 0.000 0.429 410 P HA -0.092 nan 4.420 nan 0.000 0.216 410 P C 0.988 178.293 177.300 0.008 0.000 1.150 410 P CA 1.362 64.447 63.100 -0.024 0.000 0.837 410 P CB 0.027 31.691 31.700 -0.058 0.000 0.786 411 Q N -0.466 119.313 119.800 -0.034 0.000 2.172 411 Q HA -0.075 4.266 4.340 0.002 0.000 0.200 411 Q C 1.940 178.004 176.000 0.108 0.000 0.964 411 Q CA 1.385 57.192 55.803 0.008 0.000 0.855 411 Q CB -0.558 28.116 28.738 -0.106 0.000 0.918 411 Q HN 0.279 nan 8.270 nan 0.000 0.444 412 K N 0.006 120.438 120.400 0.053 0.000 2.062 412 K HA -0.015 4.306 4.320 0.002 0.000 0.205 412 K C 1.950 178.602 176.600 0.086 0.000 1.051 412 K CA 0.973 57.322 56.287 0.103 0.000 0.941 412 K CB -0.081 32.478 32.500 0.098 0.000 0.719 412 K HN 0.179 nan 8.250 nan 0.000 0.440 413 I N 0.578 121.199 120.570 0.084 0.000 2.226 413 I HA -0.265 3.906 4.170 0.002 0.000 0.245 413 I C 2.261 178.431 176.117 0.089 0.000 1.100 413 I CA 1.048 62.395 61.300 0.080 0.000 1.374 413 I CB -0.213 37.826 38.000 0.064 0.000 1.057 413 I HN 0.078 nan 8.210 nan 0.000 0.413 414 F N 1.696 121.624 119.950 -0.037 0.000 2.102 414 F HA -0.212 4.316 4.527 0.002 0.000 0.298 414 F C 2.133 177.891 175.800 -0.071 0.000 1.105 414 F CA 1.706 59.678 58.000 -0.047 0.000 1.239 414 F CB -0.327 38.628 39.000 -0.074 0.000 0.991 414 F HN -0.118 nan 8.300 nan 0.000 0.474 415 L N 0.037 121.101 121.223 -0.265 0.000 2.056 415 L HA -0.154 4.187 4.340 0.002 0.000 0.207 415 L C 2.706 179.392 176.870 -0.306 0.000 1.078 415 L CA 1.311 55.877 54.840 -0.458 0.000 0.749 415 L CB -0.623 41.173 42.059 -0.437 0.000 0.901 415 L HN 0.050 nan 8.230 nan 0.000 0.433 416 R N 0.063 120.473 120.500 -0.151 0.000 2.081 416 R HA -0.194 4.147 4.340 0.002 0.000 0.235 416 R C 2.313 178.565 176.300 -0.080 0.000 1.131 416 R CA 1.351 57.393 56.100 -0.096 0.000 0.960 416 R CB -0.245 30.056 30.300 0.002 0.000 0.856 416 R HN 0.274 nan 8.270 nan 0.000 0.436 417 K N 1.301 121.654 120.400 -0.078 0.000 2.057 417 K HA -0.135 4.186 4.320 0.002 0.000 0.206 417 K C 2.131 178.704 176.600 -0.045 0.000 1.050 417 K CA 1.195 57.460 56.287 -0.036 0.000 0.935 417 K CB -0.070 32.427 32.500 -0.005 0.000 0.715 417 K HN 0.110 nan 8.250 nan 0.000 0.439 418 L N -0.371 120.748 121.223 -0.175 0.000 2.141 418 L HA -0.031 4.310 4.340 0.002 0.000 0.209 418 L C 1.832 178.740 176.870 0.064 0.000 1.094 418 L CA 1.471 56.281 54.840 -0.050 0.000 0.763 418 L CB -0.437 41.393 42.059 -0.382 0.000 0.908 418 L HN 0.107 nan 8.230 nan 0.000 0.437 419 I N -0.197 120.347 120.570 -0.044 0.000 2.202 419 I HA -0.205 3.966 4.170 0.002 0.000 0.242 419 I C 2.833 179.031 176.117 0.134 0.000 1.091 419 I CA 1.297 62.605 61.300 0.013 0.000 1.368 419 I CB -0.295 37.593 38.000 -0.188 0.000 1.058 419 I HN 0.263 nan 8.210 nan 0.000 0.410 420 R N 0.537 121.098 120.500 0.103 0.000 2.081 420 R HA -0.159 4.182 4.340 0.002 0.000 0.235 420 R C 1.817 178.136 176.300 0.032 0.000 1.131 420 R CA 1.546 57.709 56.100 0.105 0.000 0.960 420 R CB -0.374 29.978 30.300 0.085 0.000 0.856 420 R HN 0.360 nan 8.270 nan 0.000 0.436 421 D N -0.680 119.724 120.400 0.007 0.000 2.149 421 D HA -0.110 4.532 4.640 0.002 0.000 0.201 421 D C 1.200 177.326 176.300 -0.290 0.000 0.972 421 D CA 1.374 55.279 54.000 -0.157 0.000 0.835 421 D CB 0.065 40.728 40.800 -0.228 0.000 0.966 421 D HN 0.299 nan 8.370 nan 0.000 0.476 422 Y N -0.969 119.352 120.300 0.034 0.000 2.444 422 Y HA 0.168 4.719 4.550 0.002 0.000 0.252 422 Y C 1.914 177.857 175.900 0.073 0.000 1.091 422 Y CA -0.067 58.059 58.100 0.044 0.000 1.276 422 Y CB 0.662 39.133 38.460 0.018 0.000 1.170 422 Y HN -0.208 nan 8.280 nan 0.000 0.517 423 V N -1.614 118.443 119.914 0.239 0.000 2.735 423 V HA 0.152 4.273 4.120 0.002 0.000 0.234 423 V C -0.776 175.490 176.094 0.287 0.000 1.121 423 V CA 0.698 63.145 62.300 0.245 0.000 1.160 423 V CB 0.513 32.489 31.823 0.255 0.000 0.908 423 V HN 0.051 nan 8.190 nan 0.000 0.495 424 F N -0.059 119.919 119.950 0.046 0.000 2.622 424 F HA 0.533 5.061 4.527 0.002 0.000 0.318 424 F C -2.759 173.006 175.800 -0.059 0.000 1.135 424 F CA -2.045 55.882 58.000 -0.122 0.000 1.015 424 F CB 1.923 40.665 39.000 -0.431 0.000 1.275 424 F HN -0.073 nan 8.300 nan 0.000 0.457 425 P HA 0.002 nan 4.420 nan 0.000 0.220 425 P C 0.135 177.318 177.300 -0.195 0.000 1.148 425 P CA 1.410 64.281 63.100 -0.381 0.000 0.803 425 P CB -0.077 31.389 31.700 -0.391 0.000 0.782 426 F N -1.551 118.071 119.950 -0.547 0.000 3.067 426 F HA -0.218 4.310 4.527 0.002 0.000 0.279 426 F C 0.618 176.382 175.800 -0.059 0.000 0.945 426 F CA 0.053 57.998 58.000 -0.092 0.000 0.948 426 F CB -2.222 36.835 39.000 0.095 0.000 0.898 426 F HN 0.053 nan 8.300 nan 0.000 0.746 427 E N 0.681 120.869 120.200 -0.021 0.000 2.465 427 E HA 0.304 4.656 4.350 0.002 0.000 0.260 427 E C 1.394 178.091 176.600 0.162 0.000 0.980 427 E CA 1.000 57.449 56.400 0.082 0.000 0.927 427 E CB 0.370 30.076 29.700 0.009 0.000 0.934 427 E HN 0.597 nan 8.360 nan 0.000 0.459 428 G N 2.879 111.833 108.800 0.256 0.000 2.195 428 G HA2 -0.272 3.689 3.960 0.002 0.000 0.246 428 G HA3 -0.272 3.689 3.960 0.002 0.000 0.246 428 G C 0.134 175.174 174.900 0.234 0.000 0.984 428 G CA 0.298 45.555 45.100 0.263 0.000 0.633 428 G HN 0.655 nan 8.290 nan 0.000 0.525 429 S N 1.575 117.329 115.700 0.090 0.000 2.526 429 S HA 0.783 5.254 4.470 0.002 0.000 0.293 429 S C -2.609 171.543 174.600 -0.746 0.000 1.092 429 S CA -0.931 57.183 58.200 -0.143 0.000 0.980 429 S CB 2.674 65.963 63.200 0.147 0.000 1.048 429 S HN 0.205 nan 8.310 nan 0.000 0.483 430 P HA 0.432 nan 4.420 nan 0.000 0.276 430 P C -0.994 176.123 177.300 -0.305 0.000 1.261 430 P CA -0.503 62.148 63.100 -0.749 0.000 0.800 430 P CB 0.694 32.283 31.700 -0.185 0.000 1.066 431 I N 0.856 121.381 120.570 -0.075 0.000 2.439 431 I HA 0.334 4.505 4.170 0.002 0.000 0.285 431 I C 0.037 176.361 176.117 0.344 0.000 1.021 431 I CA -0.687 60.622 61.300 0.015 0.000 1.091 431 I CB 1.159 39.112 38.000 -0.079 0.000 1.242 431 I HN 0.190 nan 8.210 nan 0.000 0.439 432 F N 6.161 126.125 119.950 0.023 0.000 2.379 432 F HA 0.561 5.089 4.527 0.002 0.000 0.332 432 F C -0.043 175.806 175.800 0.082 0.000 1.096 432 F CA -0.917 57.109 58.000 0.044 0.000 1.105 432 F CB 1.481 40.484 39.000 0.005 0.000 1.189 432 F HN 0.124 nan 8.300 nan 0.000 0.515 433 L N 3.199 124.522 121.223 0.166 0.000 2.362 433 L HA 0.551 4.892 4.340 0.002 0.000 0.271 433 L C -0.814 175.987 176.870 -0.115 0.000 1.002 433 L CA -0.895 53.963 54.840 0.030 0.000 0.818 433 L CB 2.310 44.396 42.059 0.045 0.000 1.298 433 L HN 0.579 nan 8.230 nan 0.000 0.420 434 K N 1.938 122.128 120.400 -0.351 0.000 2.435 434 K HA 0.742 5.063 4.320 0.002 0.000 0.251 434 K C -1.651 174.555 176.600 -0.656 0.000 0.954 434 K CA -0.623 55.495 56.287 -0.282 0.000 0.820 434 K CB 2.630 35.036 32.500 -0.157 0.000 1.292 434 K HN 0.185 nan 8.250 nan 0.000 0.436 435 F N 0.729 120.648 119.950 -0.051 0.000 2.576 435 F HA 0.496 5.024 4.527 0.002 0.000 0.313 435 F C -0.321 175.371 175.800 -0.181 0.000 1.078 435 F CA -0.934 57.011 58.000 -0.092 0.000 0.921 435 F CB 2.033 41.004 39.000 -0.048 0.000 1.232 435 F HN 0.139 nan 8.300 nan 0.000 0.459 436 K N 1.564 121.887 120.400 -0.129 0.000 2.507 436 K HA 0.388 4.709 4.320 0.002 0.000 0.251 436 K C -0.912 175.647 176.600 -0.068 0.000 0.943 436 K CA -0.711 55.443 56.287 -0.222 0.000 0.794 436 K CB 1.769 33.897 32.500 -0.620 0.000 1.188 436 K HN 0.628 nan 8.250 nan 0.000 0.428 437 R N 2.121 122.637 120.500 0.027 0.000 2.491 437 R HA 0.387 4.728 4.340 0.002 0.000 0.283 437 R C -0.761 175.649 176.300 0.182 0.000 1.072 437 R CA 0.342 56.506 56.100 0.107 0.000 1.048 437 R CB 0.382 30.727 30.300 0.075 0.000 0.983 437 R HN 0.870 nan 8.270 nan 0.000 0.450 438 S N 3.163 119.036 115.700 0.289 0.000 2.596 438 S HA 0.577 5.048 4.470 0.002 0.000 0.270 438 S C -0.941 173.808 174.600 0.249 0.000 1.155 438 S CA -1.193 57.181 58.200 0.290 0.000 0.827 438 S CB 1.922 65.370 63.200 0.414 0.000 1.130 438 S HN 0.719 nan 8.310 nan 0.000 0.467 439 R N 0.000 120.543 120.500 0.071 0.000 2.786 439 R HA 0.000 4.341 4.340 0.002 0.000 0.208 439 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 439 R CB 0.000 30.314 30.300 0.024 0.000 0.687 439 R HN 0.000 nan 8.270 nan 0.000 0.535