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 3fky_1_R DATA FIRST_RESID 21 DATA SEQUENCE RGRIIAEYVW IDGTGNLRSK GRTLKKRITS IDQLPEWNFD GSSTNQAPGH DATA SEQUENCE XXDIYLKPVA YYPDPFRRGD NIVVLAACYN NDGTPNKFNH RHEAAKLFAA DATA SEQUENCE HKDEEIWFGL EQEYTLFDMY DDVYGWPKGG YPAPQGPYYC GVGAGKVYAR DATA SEQUENCE DMIEAHYRAC LYAGLEISGI NAEVMPSQWE FQVGPCTGID MGDQLWMARY DATA SEQUENCE FLHRVAEEFG IKISFHPKPL KGDWNGAGCH ANVSTKEMRQ PGGTKYIEQA DATA SEQUENCE IEKLSKRHAE HIKLYGSDND MRXXXXXXXX SMTAFSSGVA NRGSSIRIPR DATA SEQUENCE SVAKEGYGYF EDRRPASNID PYLVTGIMCE TVCGAIDNAD MTKEFE 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.305 176.300 0.009 0.000 0.893 21 R CA 0.000 56.107 56.100 0.011 0.000 0.921 21 R CB 0.000 30.305 30.300 0.008 0.000 0.687 22 G N 0.266 109.073 108.800 0.011 0.000 2.268 22 G HA2 -0.326 3.634 3.960 0.001 0.000 0.240 22 G HA3 -0.326 3.634 3.960 0.001 0.000 0.240 22 G C 0.280 175.185 174.900 0.008 0.000 1.010 22 G CA 0.293 45.398 45.100 0.009 0.000 0.618 22 G HN 0.371 nan 8.290 nan 0.000 0.516 23 R N -0.371 120.135 120.500 0.010 0.000 2.549 23 R HA 0.759 5.099 4.340 0.001 0.000 0.259 23 R C -0.207 176.104 176.300 0.019 0.000 1.095 23 R CA -0.661 55.444 56.100 0.009 0.000 1.148 23 R CB 0.683 30.985 30.300 0.004 0.000 1.181 23 R HN 0.146 nan 8.270 nan 0.000 0.571 24 I N 1.497 122.079 120.570 0.019 0.000 2.608 24 I HA 0.377 4.548 4.170 0.001 0.000 0.295 24 I C -0.394 175.750 176.117 0.044 0.000 1.049 24 I CA -0.964 60.358 61.300 0.036 0.000 1.063 24 I CB 1.942 39.960 38.000 0.030 0.000 1.248 24 I HN 0.472 nan 8.210 nan 0.000 0.424 25 I N 4.583 125.198 120.570 0.074 0.000 2.354 25 I HA 0.587 4.758 4.170 0.001 0.000 0.292 25 I C 0.129 176.329 176.117 0.138 0.000 0.989 25 I CA -0.712 60.645 61.300 0.096 0.000 1.188 25 I CB 1.748 39.813 38.000 0.109 0.000 1.342 25 I HN 0.596 nan 8.210 nan 0.000 0.457 26 A N 4.912 127.827 122.820 0.159 0.000 2.273 26 A HA 0.542 4.862 4.320 0.001 0.000 0.315 26 A C -0.481 177.318 177.584 0.358 0.000 1.256 26 A CA -0.486 51.694 52.037 0.238 0.000 0.851 26 A CB 0.877 20.032 19.000 0.258 0.000 1.172 26 A HN 0.690 nan 8.150 nan 0.000 0.508 27 E N 1.901 122.298 120.200 0.328 0.000 2.130 27 E HA 0.422 4.773 4.350 0.001 0.000 0.284 27 E C -1.554 175.274 176.600 0.380 0.000 1.018 27 E CA -0.033 56.581 56.400 0.357 0.000 0.817 27 E CB 0.172 30.033 29.700 0.269 0.000 1.078 27 E HN 0.483 nan 8.360 nan 0.000 0.396 28 Y N 3.058 123.546 120.300 0.312 0.000 2.336 28 Y HA 0.337 4.887 4.550 0.001 0.000 0.335 28 Y C -0.138 175.881 175.900 0.198 0.000 1.046 28 Y CA -0.588 57.709 58.100 0.328 0.000 1.198 28 Y CB 1.062 39.856 38.460 0.557 0.000 1.182 28 Y HN 0.234 nan 8.280 nan 0.000 0.502 29 V N 4.897 124.886 119.914 0.125 0.000 2.540 29 V HA 0.477 4.597 4.120 0.001 0.000 0.302 29 V C -0.774 175.352 176.094 0.054 0.000 1.035 29 V CA -1.006 61.199 62.300 -0.159 0.000 0.873 29 V CB 0.973 32.480 31.823 -0.527 0.000 0.992 29 V HN 0.845 nan 8.190 nan 0.000 0.428 30 W N 4.331 125.479 121.300 -0.254 0.000 3.039 30 W HA 0.878 5.539 4.660 0.001 0.000 0.354 30 W C -1.690 174.604 176.519 -0.375 0.000 1.206 30 W CA -1.222 55.958 57.345 -0.276 0.000 1.134 30 W CB 1.025 30.339 29.460 -0.243 0.000 1.493 30 W HN 0.361 nan 8.180 nan 0.000 0.591 31 I N 3.132 123.592 120.570 -0.183 0.000 2.377 31 I HA 0.225 4.396 4.170 0.001 0.000 0.293 31 I C -0.098 175.896 176.117 -0.204 0.000 0.987 31 I CA -0.764 60.274 61.300 -0.436 0.000 1.185 31 I CB 1.065 38.658 38.000 -0.678 0.000 1.341 31 I HN 0.510 nan 8.210 nan 0.000 0.455 32 D N 4.231 124.431 120.400 -0.333 0.000 2.564 32 D HA 0.191 4.832 4.640 0.001 0.000 0.273 32 D C 0.985 176.915 176.300 -0.618 0.000 1.192 32 D CA -0.690 53.130 54.000 -0.301 0.000 1.080 32 D CB 0.895 41.511 40.800 -0.307 0.000 1.160 32 D HN 0.567 nan 8.370 nan 0.000 0.607 33 G N -1.667 106.662 108.800 -0.785 0.000 3.026 33 G HA2 0.171 4.131 3.960 0.001 0.000 0.208 33 G HA3 0.171 4.131 3.960 0.001 0.000 0.208 33 G C 0.743 175.154 174.900 -0.816 0.000 1.169 33 G CA 0.922 45.086 45.100 -1.559 0.000 0.788 33 G HN 0.766 nan 8.290 nan 0.000 0.533 34 T N -3.709 110.560 114.554 -0.475 0.000 2.708 34 T HA 0.535 4.885 4.350 0.001 0.000 0.256 34 T C 1.247 175.832 174.700 -0.192 0.000 0.946 34 T CA 0.221 62.177 62.100 -0.241 0.000 1.039 34 T CB 1.538 70.310 68.868 -0.160 0.000 1.557 34 T HN 0.061 nan 8.240 nan 0.000 0.576 35 G N 0.569 109.322 108.800 -0.078 0.000 3.518 35 G HA2 0.384 4.344 3.960 0.001 0.000 0.273 35 G HA3 0.384 4.344 3.960 0.001 0.000 0.273 35 G C -0.325 174.585 174.900 0.017 0.000 1.199 35 G CA -0.585 44.518 45.100 0.005 0.000 0.899 35 G HN 0.664 nan 8.290 nan 0.000 0.533 36 N N -0.581 118.052 118.700 -0.111 0.000 2.381 36 N HA 0.601 5.341 4.740 0.001 0.000 0.294 36 N C -0.636 174.705 175.510 -0.282 0.000 1.216 36 N CA -0.839 52.112 53.050 -0.166 0.000 0.803 36 N CB 1.706 40.054 38.487 -0.231 0.000 1.372 36 N HN -0.210 nan 8.380 nan 0.000 0.500 37 L N 1.055 122.104 121.223 -0.290 0.000 2.439 37 L HA 0.495 4.835 4.340 0.001 0.000 0.261 37 L C 0.485 177.017 176.870 -0.563 0.000 1.153 37 L CA 0.016 54.624 54.840 -0.386 0.000 0.808 37 L CB 0.134 42.113 42.059 -0.134 0.000 1.126 37 L HN 0.500 nan 8.230 nan 0.000 0.460 38 R N 0.886 120.817 120.500 -0.949 0.000 2.837 38 R HA 0.734 5.074 4.340 0.001 0.000 0.271 38 R C -0.811 174.692 176.300 -1.328 0.000 0.993 38 R CA -0.642 54.741 56.100 -1.195 0.000 0.931 38 R CB 2.222 31.523 30.300 -1.664 0.000 1.206 38 R HN 0.790 nan 8.270 nan 0.000 0.474 39 S N 0.057 115.236 115.700 -0.868 0.000 2.547 39 S HA 0.668 5.138 4.470 0.001 0.000 0.270 39 S C -1.207 173.327 174.600 -0.109 0.000 1.150 39 S CA -0.989 56.947 58.200 -0.439 0.000 0.850 39 S CB 2.651 65.745 63.200 -0.176 0.000 1.118 39 S HN 0.630 nan 8.310 nan 0.000 0.461 40 K N 0.374 120.862 120.400 0.146 0.000 2.522 40 K HA 0.814 5.135 4.320 0.001 0.000 0.275 40 K C -0.367 176.463 176.600 0.382 0.000 1.006 40 K CA -1.186 55.215 56.287 0.189 0.000 0.890 40 K CB 1.566 34.118 32.500 0.085 0.000 1.475 40 K HN 0.866 nan 8.250 nan 0.000 0.441 41 G N 0.758 109.782 108.800 0.374 0.000 2.453 41 G HA2 0.680 4.640 3.960 0.001 0.000 0.323 41 G HA3 0.680 4.640 3.960 0.001 0.000 0.323 41 G C -1.207 173.886 174.900 0.322 0.000 1.198 41 G CA -1.064 44.259 45.100 0.372 0.000 0.959 41 G HN 0.721 nan 8.290 nan 0.000 0.482 42 R N -0.302 120.267 120.500 0.116 0.000 2.725 42 R HA 0.640 4.980 4.340 0.001 0.000 0.277 42 R C -0.944 175.314 176.300 -0.071 0.000 0.987 42 R CA -0.742 55.285 56.100 -0.123 0.000 0.901 42 R CB 1.282 31.175 30.300 -0.678 0.000 1.207 42 R HN 0.356 nan 8.270 nan 0.000 0.463 43 T N 3.443 117.957 114.554 -0.068 0.000 2.884 43 T HA 0.326 4.676 4.350 0.001 0.000 0.298 43 T C 0.144 174.798 174.700 -0.077 0.000 0.998 43 T CA -0.280 61.795 62.100 -0.042 0.000 1.124 43 T CB 0.464 69.316 68.868 -0.027 0.000 0.931 43 T HN 0.289 nan 8.240 nan 0.000 0.531 44 L N 2.679 123.874 121.223 -0.046 0.000 2.341 44 L HA 0.477 4.817 4.340 0.001 0.000 0.267 44 L C 1.243 178.092 176.870 -0.036 0.000 1.009 44 L CA -1.199 53.608 54.840 -0.055 0.000 0.819 44 L CB 1.694 43.727 42.059 -0.044 0.000 1.323 44 L HN 0.454 nan 8.230 nan 0.000 0.425 45 K N 1.031 121.407 120.400 -0.040 0.000 2.155 45 K HA -0.015 4.305 4.320 0.001 0.000 0.203 45 K C 0.318 176.907 176.600 -0.019 0.000 1.052 45 K CA 1.047 57.318 56.287 -0.028 0.000 0.948 45 K CB 0.109 32.591 32.500 -0.031 0.000 0.728 45 K HN 0.513 nan 8.250 nan 0.000 0.448 46 K N 0.487 120.875 120.400 -0.021 0.000 2.536 46 K HA 0.190 4.510 4.320 0.001 0.000 0.269 46 K C -0.791 175.801 176.600 -0.012 0.000 0.965 46 K CA -0.783 55.495 56.287 -0.014 0.000 0.860 46 K CB 2.175 34.664 32.500 -0.017 0.000 1.423 46 K HN -0.206 nan 8.250 nan 0.000 0.438 47 R N 2.966 123.465 120.500 -0.001 0.000 2.638 47 R HA 0.010 4.350 4.340 0.001 0.000 0.268 47 R C -0.279 176.014 176.300 -0.012 0.000 1.006 47 R CA -0.010 56.094 56.100 0.007 0.000 1.088 47 R CB 0.240 30.552 30.300 0.019 0.000 0.950 47 R HN 0.457 nan 8.270 nan 0.000 0.419 48 I N 4.155 124.711 120.570 -0.023 0.000 2.396 48 I HA 0.086 4.257 4.170 0.001 0.000 0.292 48 I C 1.311 177.418 176.117 -0.017 0.000 0.999 48 I CA 0.024 61.271 61.300 -0.089 0.000 1.310 48 I CB 1.549 39.392 38.000 -0.261 0.000 1.404 48 I HN 0.824 nan 8.210 nan 0.000 0.496 49 T N -0.190 114.352 114.554 -0.020 0.000 3.016 49 T HA 0.207 4.558 4.350 0.001 0.000 0.271 49 T C 0.382 175.139 174.700 0.095 0.000 0.968 49 T CA -0.150 61.988 62.100 0.063 0.000 0.891 49 T CB 0.176 69.064 68.868 0.034 0.000 1.149 49 T HN 0.615 nan 8.240 nan 0.000 0.524 50 S N 0.237 115.945 115.700 0.014 0.000 2.552 50 S HA 0.476 4.946 4.470 0.001 0.000 0.272 50 S C 0.636 175.195 174.600 -0.068 0.000 1.150 50 S CA -0.972 57.266 58.200 0.063 0.000 0.849 50 S CB 0.551 63.776 63.200 0.042 0.000 1.113 50 S HN 0.148 nan 8.310 nan 0.000 0.458 51 I N 0.804 121.404 120.570 0.050 0.000 2.315 51 I HA -0.180 3.990 4.170 0.001 0.000 0.251 51 I C 1.588 177.666 176.117 -0.064 0.000 1.125 51 I CA 1.343 62.627 61.300 -0.026 0.000 1.392 51 I CB -0.713 37.338 38.000 0.086 0.000 1.065 51 I HN 0.632 nan 8.210 nan 0.000 0.424 52 D N 1.195 121.575 120.400 -0.033 0.000 2.221 52 D HA -0.186 4.454 4.640 0.001 0.000 0.204 52 D C 2.169 178.441 176.300 -0.048 0.000 0.982 52 D CA 1.245 55.227 54.000 -0.029 0.000 0.857 52 D CB -0.199 40.592 40.800 -0.015 0.000 0.934 52 D HN 0.578 nan 8.370 nan 0.000 0.475 53 Q N -0.195 119.556 119.800 -0.081 0.000 2.378 53 Q HA 0.088 4.428 4.340 0.001 0.000 0.205 53 Q C 0.468 176.416 176.000 -0.086 0.000 0.954 53 Q CA 0.142 55.895 55.803 -0.084 0.000 0.901 53 Q CB 0.307 28.985 28.738 -0.100 0.000 0.981 53 Q HN 0.259 nan 8.270 nan 0.000 0.483 54 L N 3.622 124.783 121.223 -0.102 0.000 2.313 54 L HA 0.236 4.576 4.340 0.001 0.000 0.282 54 L C -1.947 174.945 176.870 0.036 0.000 1.092 54 L CA -1.906 52.906 54.840 -0.047 0.000 0.831 54 L CB 0.154 42.151 42.059 -0.103 0.000 1.159 54 L HN -0.042 nan 8.230 nan 0.000 0.442 55 P HA 0.098 nan 4.420 nan 0.000 0.272 55 P C -0.306 177.088 177.300 0.157 0.000 1.223 55 P CA -0.413 62.717 63.100 0.050 0.000 0.784 55 P CB 0.854 32.521 31.700 -0.055 0.000 0.923 56 E N 0.070 120.349 120.200 0.131 0.000 2.428 56 E HA 0.109 4.460 4.350 0.001 0.000 0.257 56 E C -0.728 176.034 176.600 0.270 0.000 1.197 56 E CA 0.430 56.959 56.400 0.215 0.000 0.974 56 E CB 0.327 30.127 29.700 0.166 0.000 0.976 56 E HN 0.421 nan 8.360 nan 0.000 0.463 57 W N 0.620 121.952 121.300 0.054 0.000 2.826 57 W HA 0.261 4.921 4.660 0.001 0.000 0.410 57 W C -1.512 174.932 176.519 -0.125 0.000 1.128 57 W CA -0.423 56.862 57.345 -0.100 0.000 1.176 57 W CB 0.483 29.739 29.460 -0.340 0.000 1.475 57 W HN 0.694 nan 8.180 nan 0.000 0.588 58 N N 0.671 119.171 118.700 -0.333 0.000 3.116 58 N HA 0.608 5.348 4.740 0.001 0.000 0.244 58 N C -1.506 173.613 175.510 -0.652 0.000 1.485 58 N CA -0.374 52.330 53.050 -0.576 0.000 0.884 58 N CB 2.591 40.621 38.487 -0.762 0.000 1.415 58 N HN 0.470 nan 8.380 nan 0.000 0.524 59 F N -2.120 117.404 119.950 -0.709 0.000 2.831 59 F HA 0.474 5.001 4.527 0.001 0.000 0.318 59 F C -1.419 174.160 175.800 -0.368 0.000 1.174 59 F CA -1.068 56.597 58.000 -0.559 0.000 0.918 59 F CB 0.759 39.375 39.000 -0.640 0.000 1.364 59 F HN 0.287 nan 8.300 nan 0.000 0.475 60 D N 0.943 121.324 120.400 -0.031 0.000 2.422 60 D HA 0.259 4.900 4.640 0.001 0.000 0.227 60 D C 1.280 177.589 176.300 0.014 0.000 1.190 60 D CA 0.259 54.205 54.000 -0.090 0.000 0.905 60 D CB 1.092 41.885 40.800 -0.011 0.000 1.034 60 D HN 0.870 nan 8.370 nan 0.000 0.507 61 G N 2.321 110.962 108.800 -0.265 0.000 2.501 61 G HA2 -0.269 3.692 3.960 0.001 0.000 0.220 61 G HA3 -0.269 3.692 3.960 0.001 0.000 0.220 61 G C 1.437 176.356 174.900 0.033 0.000 1.114 61 G CA 1.057 46.103 45.100 -0.090 0.000 0.757 61 G HN 0.538 nan 8.290 nan 0.000 0.559 62 S N -0.090 115.601 115.700 -0.014 0.000 2.461 62 S HA 0.045 4.515 4.470 0.001 0.000 0.228 62 S C 2.100 176.714 174.600 0.023 0.000 1.005 62 S CA 1.241 59.438 58.200 -0.005 0.000 0.942 62 S CB -0.063 63.121 63.200 -0.028 0.000 0.776 62 S HN 0.140 nan 8.310 nan 0.000 0.514 63 S N 1.370 117.101 115.700 0.052 0.000 2.593 63 S HA 0.103 4.574 4.470 0.001 0.000 0.217 63 S C 1.330 175.957 174.600 0.046 0.000 0.966 63 S CA 0.729 58.956 58.200 0.045 0.000 0.914 63 S CB 0.150 63.382 63.200 0.052 0.000 0.776 63 S HN 0.908 nan 8.310 nan 0.000 0.523 64 T N -1.553 113.051 114.554 0.082 0.000 3.170 64 T HA 0.266 4.616 4.350 0.001 0.000 0.288 64 T C 0.222 174.905 174.700 -0.027 0.000 0.992 64 T CA -0.366 61.758 62.100 0.039 0.000 0.909 64 T CB -0.234 68.722 68.868 0.146 0.000 1.133 64 T HN 0.118 nan 8.240 nan 0.000 0.530 65 N N 1.720 120.417 118.700 -0.005 0.000 2.746 65 N HA -0.173 4.567 4.740 0.001 0.000 0.250 65 N C 0.292 175.812 175.510 0.016 0.000 1.055 65 N CA 1.014 54.052 53.050 -0.020 0.000 0.699 65 N CB -1.365 37.070 38.487 -0.087 0.000 0.919 65 N HN 0.837 nan 8.380 nan 0.000 0.548 66 Q N -1.826 118.034 119.800 0.100 0.000 2.171 66 Q HA 0.460 4.800 4.340 0.001 0.000 0.250 66 Q C 0.114 176.179 176.000 0.109 0.000 0.791 66 Q CA 0.582 56.512 55.803 0.211 0.000 0.950 66 Q CB 1.096 29.967 28.738 0.222 0.000 1.151 66 Q HN 0.444 nan 8.270 nan 0.000 0.480 67 A N 0.889 123.723 122.820 0.023 0.000 2.569 67 A HA 0.612 4.933 4.320 0.001 0.000 0.290 67 A C -2.456 175.071 177.584 -0.095 0.000 1.136 67 A CA -1.115 50.883 52.037 -0.065 0.000 0.710 67 A CB 0.946 19.870 19.000 -0.127 0.000 1.303 67 A HN -0.139 nan 8.150 nan 0.000 0.413 68 P HA 0.252 nan 4.420 nan 0.000 0.245 68 P C 0.685 177.853 177.300 -0.220 0.000 1.199 68 P CA 1.181 64.130 63.100 -0.252 0.000 0.807 68 P CB 0.737 32.140 31.700 -0.495 0.000 1.002 69 G N -0.012 108.655 108.800 -0.221 0.000 2.151 69 G HA2 -0.071 3.889 3.960 0.001 0.000 0.156 69 G HA3 -0.071 3.889 3.960 0.001 0.000 0.156 69 G C -0.178 174.771 174.900 0.083 0.000 1.017 69 G CA -0.109 44.972 45.100 -0.032 0.000 0.686 69 G HN 0.677 nan 8.290 nan 0.000 0.503 74 I N 2.123 122.223 120.570 -0.784 0.000 2.750 74 I HA 0.501 4.672 4.170 0.001 0.000 0.308 74 I C -0.485 175.118 176.117 -0.856 0.000 1.016 74 I CA -0.653 60.210 61.300 -0.729 0.000 1.098 74 I CB 1.210 38.719 38.000 -0.818 0.000 1.279 74 I HN 0.165 nan 8.210 nan 0.000 0.454 75 Y N 4.081 124.183 120.300 -0.330 0.000 2.420 75 Y HA 0.639 5.190 4.550 0.001 0.000 0.334 75 Y C -0.517 175.368 175.900 -0.025 0.000 1.094 75 Y CA -0.695 57.312 58.100 -0.156 0.000 1.126 75 Y CB 1.237 39.662 38.460 -0.058 0.000 1.217 75 Y HN 0.200 nan 8.280 nan 0.000 0.462 76 L N 3.422 124.749 121.223 0.175 0.000 2.294 76 L HA 0.465 4.805 4.340 0.001 0.000 0.283 76 L C -0.616 176.433 176.870 0.297 0.000 1.015 76 L CA -0.575 54.395 54.840 0.217 0.000 0.831 76 L CB 1.054 43.232 42.059 0.198 0.000 1.217 76 L HN 0.461 nan 8.230 nan 0.000 0.420 77 K N 4.818 125.384 120.400 0.277 0.000 2.292 77 K HA 0.364 4.684 4.320 0.001 0.000 0.270 77 K C -2.400 174.307 176.600 0.179 0.000 1.062 77 K CA -1.779 54.623 56.287 0.192 0.000 0.916 77 K CB 1.138 33.678 32.500 0.068 0.000 1.166 77 K HN 0.154 nan 8.250 nan 0.000 0.458 78 P HA -0.119 nan 4.420 nan 0.000 0.263 78 P C -0.048 177.298 177.300 0.075 0.000 1.175 78 P CA 0.144 63.279 63.100 0.057 0.000 0.761 78 P CB 0.862 32.566 31.700 0.007 0.000 0.794 79 V N 1.780 121.743 119.914 0.082 0.000 3.251 79 V HA 0.439 4.560 4.120 0.001 0.000 0.239 79 V C 0.437 176.586 176.094 0.092 0.000 1.332 79 V CA 1.195 63.559 62.300 0.107 0.000 1.224 79 V CB 0.543 32.453 31.823 0.146 0.000 1.004 79 V HN 0.686 nan 8.190 nan 0.000 0.464 80 A N -0.042 122.827 122.820 0.080 0.000 2.606 80 A HA 0.838 5.159 4.320 0.001 0.000 0.293 80 A C -1.808 175.751 177.584 -0.043 0.000 1.082 80 A CA -0.407 51.615 52.037 -0.025 0.000 0.685 80 A CB 1.751 20.749 19.000 -0.005 0.000 1.284 80 A HN 0.639 nan 8.150 nan 0.000 0.408 81 Y N -1.510 118.481 120.300 -0.514 0.000 2.571 81 Y HA 0.847 5.397 4.550 0.001 0.000 0.341 81 Y C -1.715 173.801 175.900 -0.641 0.000 1.076 81 Y CA -1.572 56.304 58.100 -0.373 0.000 1.029 81 Y CB 0.800 39.162 38.460 -0.164 0.000 1.308 81 Y HN 0.713 nan 8.280 nan 0.000 0.461 82 Y N 0.404 120.730 120.300 0.044 0.000 2.625 82 Y HA 0.660 5.210 4.550 0.001 0.000 0.338 82 Y C -2.750 173.243 175.900 0.155 0.000 1.123 82 Y CA -3.042 55.060 58.100 0.003 0.000 1.046 82 Y CB 1.921 40.448 38.460 0.112 0.000 1.299 82 Y HN 0.385 nan 8.280 nan 0.000 0.464 83 P HA -0.037 nan 4.420 nan 0.000 0.268 83 P C -0.665 176.889 177.300 0.424 0.000 1.204 83 P CA 0.154 63.414 63.100 0.266 0.000 0.768 83 P CB 0.554 32.244 31.700 -0.017 0.000 0.842 84 D N 4.829 125.465 120.400 0.393 0.000 2.338 84 D HA 0.067 4.707 4.640 0.001 0.000 0.255 84 D C -1.544 174.790 176.300 0.056 0.000 1.237 84 D CA -1.974 52.218 54.000 0.321 0.000 0.883 84 D CB 0.744 41.733 40.800 0.316 0.000 1.087 84 D HN 0.153 nan 8.370 nan 0.000 0.485 85 P HA -0.023 nan 4.420 nan 0.000 0.226 85 P C 0.822 177.557 177.300 -0.941 0.000 1.153 85 P CA 0.727 63.229 63.100 -0.997 0.000 0.777 85 P CB 0.076 30.959 31.700 -1.361 0.000 0.794 86 F N -0.335 119.474 119.950 -0.234 0.000 2.222 86 F HA 0.170 4.698 4.527 0.001 0.000 0.285 86 F C 2.476 178.219 175.800 -0.094 0.000 1.068 86 F CA 0.712 58.623 58.000 -0.149 0.000 1.265 86 F CB -0.887 38.076 39.000 -0.061 0.000 1.087 86 F HN -0.326 nan 8.300 nan 0.000 0.511 87 R N 0.434 121.036 120.500 0.169 0.000 2.236 87 R HA 0.071 4.412 4.340 0.001 0.000 0.208 87 R C 0.568 176.901 176.300 0.054 0.000 1.036 87 R CA 0.183 56.351 56.100 0.113 0.000 1.001 87 R CB -0.172 30.219 30.300 0.153 0.000 0.896 87 R HN 0.259 nan 8.270 nan 0.000 0.464 88 R N -1.496 119.007 120.500 0.005 0.000 3.596 88 R HA -0.287 4.053 4.340 0.001 0.000 0.573 88 R C 0.842 177.218 176.300 0.128 0.000 0.241 88 R CA 1.001 57.115 56.100 0.023 0.000 1.773 88 R CB -1.467 28.771 30.300 -0.103 0.000 0.930 88 R HN 0.494 nan 8.270 nan 0.000 0.597 89 G N -0.107 108.781 108.800 0.147 0.000 2.564 89 G HA2 -0.320 3.641 3.960 0.001 0.000 0.273 89 G HA3 -0.320 3.641 3.960 0.001 0.000 0.273 89 G C -0.124 174.855 174.900 0.132 0.000 1.242 89 G CA 0.641 45.811 45.100 0.117 0.000 0.951 89 G HN 0.710 nan 8.290 nan 0.000 0.564 90 D N 1.912 122.371 120.400 0.098 0.000 2.319 90 D HA 0.117 4.757 4.640 0.001 0.000 0.230 90 D C 0.943 177.312 176.300 0.115 0.000 1.094 90 D CA -0.006 54.051 54.000 0.095 0.000 0.856 90 D CB -0.288 40.551 40.800 0.066 0.000 0.915 90 D HN 0.298 nan 8.370 nan 0.000 0.517 91 N N 1.163 119.944 118.700 0.135 0.000 2.503 91 N HA 0.231 4.972 4.740 0.001 0.000 0.267 91 N C 0.278 175.911 175.510 0.206 0.000 1.214 91 N CA -0.029 53.113 53.050 0.154 0.000 0.959 91 N CB 1.894 40.471 38.487 0.149 0.000 1.142 91 N HN 0.185 nan 8.380 nan 0.000 0.455 92 I N -1.604 119.099 120.570 0.221 0.000 2.894 92 I HA 0.430 4.601 4.170 0.001 0.000 0.302 92 I C -1.487 174.806 176.117 0.293 0.000 1.188 92 I CA -0.777 60.688 61.300 0.275 0.000 1.014 92 I CB 2.094 40.255 38.000 0.269 0.000 1.242 92 I HN 0.032 nan 8.210 nan 0.000 0.430 93 V N 5.993 126.120 119.914 0.356 0.000 2.435 93 V HA 0.472 4.592 4.120 0.001 0.000 0.290 93 V C -0.185 176.064 176.094 0.258 0.000 1.030 93 V CA -0.581 61.909 62.300 0.316 0.000 0.881 93 V CB 1.615 33.693 31.823 0.426 0.000 0.983 93 V HN 0.524 nan 8.190 nan 0.000 0.445 94 V N 5.843 125.800 119.914 0.071 0.000 2.350 94 V HA 0.349 4.469 4.120 0.001 0.000 0.285 94 V C -0.321 175.728 176.094 -0.075 0.000 1.014 94 V CA -0.587 61.668 62.300 -0.074 0.000 0.831 94 V CB 1.584 33.086 31.823 -0.535 0.000 1.000 94 V HN 0.683 nan 8.190 nan 0.000 0.433 95 L N 5.808 127.068 121.223 0.061 0.000 2.369 95 L HA 0.702 5.042 4.340 0.001 0.000 0.279 95 L C 0.405 177.321 176.870 0.078 0.000 1.108 95 L CA 0.304 55.195 54.840 0.085 0.000 0.852 95 L CB 0.414 42.590 42.059 0.195 0.000 1.169 95 L HN 0.743 nan 8.230 nan 0.000 0.452 96 A N 4.822 127.710 122.820 0.113 0.000 2.337 96 A HA 0.904 5.225 4.320 0.001 0.000 0.329 96 A C -0.362 177.332 177.584 0.183 0.000 1.146 96 A CA -0.196 51.939 52.037 0.164 0.000 0.800 96 A CB 1.090 20.240 19.000 0.249 0.000 1.220 96 A HN 1.021 nan 8.150 nan 0.000 0.472 97 A N 0.558 123.495 122.820 0.195 0.000 2.295 97 A HA 0.560 4.880 4.320 0.001 0.000 0.318 97 A C -0.209 177.473 177.584 0.162 0.000 1.134 97 A CA -0.332 51.795 52.037 0.150 0.000 0.827 97 A CB 0.279 19.394 19.000 0.192 0.000 1.136 97 A HN 0.966 nan 8.150 nan 0.000 0.493 98 C N 1.558 120.847 119.300 -0.018 0.000 2.265 98 C HA 0.575 5.035 4.460 0.001 0.000 0.332 98 C C -0.683 174.174 174.990 -0.223 0.000 1.248 98 C CA -0.227 58.787 59.018 -0.007 0.000 1.727 98 C CB -1.850 25.923 27.740 0.055 0.000 2.348 98 C HN 0.674 nan 8.230 nan 0.000 0.519 99 Y N 2.737 123.046 120.300 0.015 0.000 2.393 99 Y HA 0.354 4.904 4.550 0.001 0.000 0.341 99 Y C 0.778 176.681 175.900 0.006 0.000 0.988 99 Y CA -0.613 57.480 58.100 -0.012 0.000 1.078 99 Y CB 0.994 39.430 38.460 -0.040 0.000 1.203 99 Y HN 0.625 nan 8.280 nan 0.000 0.453 100 N N 2.268 121.018 118.700 0.084 0.000 2.288 100 N HA -0.055 4.685 4.740 0.001 0.000 0.237 100 N C 0.788 176.340 175.510 0.070 0.000 1.311 100 N CA 0.032 53.116 53.050 0.057 0.000 0.909 100 N CB 0.477 38.967 38.487 0.006 0.000 1.167 100 N HN 0.749 nan 8.380 nan 0.000 0.476 101 N N 0.636 119.373 118.700 0.063 0.000 2.519 101 N HA -0.143 4.597 4.740 0.001 0.000 0.186 101 N C -0.031 175.430 175.510 -0.082 0.000 1.062 101 N CA 0.785 53.813 53.050 -0.037 0.000 0.910 101 N CB -0.182 38.334 38.487 0.048 0.000 0.958 101 N HN 0.420 nan 8.380 nan 0.000 0.445 102 D N 0.663 121.042 120.400 -0.036 0.000 2.178 102 D HA -0.023 4.617 4.640 0.001 0.000 0.201 102 D C 1.651 177.920 176.300 -0.052 0.000 0.980 102 D CA 1.803 55.782 54.000 -0.036 0.000 0.842 102 D CB -0.404 40.387 40.800 -0.014 0.000 0.948 102 D HN 0.538 nan 8.370 nan 0.000 0.472 103 G N -0.115 108.660 108.800 -0.041 0.000 2.218 103 G HA2 -0.230 3.731 3.960 0.001 0.000 0.216 103 G HA3 -0.230 3.731 3.960 0.001 0.000 0.216 103 G C 0.526 175.466 174.900 0.067 0.000 0.994 103 G CA 0.354 45.429 45.100 -0.043 0.000 0.637 103 G HN 0.493 nan 8.290 nan 0.000 0.505 104 T N 0.682 115.271 114.554 0.058 0.000 2.907 104 T HA 0.550 4.900 4.350 0.001 0.000 0.298 104 T C -2.587 172.140 174.700 0.045 0.000 1.017 104 T CA -1.375 60.757 62.100 0.053 0.000 1.118 104 T CB 1.848 70.720 68.868 0.008 0.000 0.948 104 T HN 0.089 nan 8.240 nan 0.000 0.531 105 P HA 0.167 nan 4.420 nan 0.000 0.271 105 P C 0.218 177.390 177.300 -0.213 0.000 1.233 105 P CA -0.303 62.549 63.100 -0.413 0.000 0.764 105 P CB 0.139 31.628 31.700 -0.352 0.000 0.825 106 N N 3.227 121.800 118.700 -0.212 0.000 2.187 106 N HA -0.161 4.580 4.740 0.001 0.000 0.236 106 N C 1.259 176.708 175.510 -0.102 0.000 1.244 106 N CA 0.665 53.659 53.050 -0.093 0.000 0.850 106 N CB 0.471 38.946 38.487 -0.020 0.000 1.090 106 N HN 0.220 nan 8.380 nan 0.000 0.450 107 K N 0.946 121.262 120.400 -0.140 0.000 2.097 107 K HA -0.241 4.080 4.320 0.001 0.000 0.214 107 K C 0.887 177.231 176.600 -0.426 0.000 1.052 107 K CA 1.872 57.935 56.287 -0.374 0.000 0.932 107 K CB -0.339 31.704 32.500 -0.761 0.000 0.716 107 K HN 0.555 nan 8.250 nan 0.000 0.455 108 F N 0.193 120.074 119.950 -0.114 0.000 2.660 108 F HA 0.123 4.650 4.527 0.001 0.000 0.302 108 F C 0.596 176.076 175.800 -0.533 0.000 1.103 108 F CA -0.627 57.178 58.000 -0.326 0.000 1.340 108 F CB 0.003 38.879 39.000 -0.208 0.000 1.048 108 F HN -0.078 nan 8.300 nan 0.000 0.551 109 N N 0.896 119.466 118.700 -0.217 0.000 2.437 109 N HA 0.014 4.755 4.740 0.001 0.000 0.243 109 N C 0.150 175.620 175.510 -0.067 0.000 1.041 109 N CA 0.223 53.137 53.050 -0.226 0.000 0.940 109 N CB 0.096 38.400 38.487 -0.304 0.000 1.133 109 N HN 0.157 nan 8.380 nan 0.000 0.506 110 H N 2.186 121.259 119.070 0.004 0.000 2.672 110 H HA 0.168 4.724 4.556 0.001 0.000 0.277 110 H C 1.414 176.695 175.328 -0.078 0.000 1.074 110 H CA -0.146 55.928 56.048 0.044 0.000 1.173 110 H CB 0.448 30.317 29.762 0.178 0.000 1.558 110 H HN 0.563 nan 8.280 nan 0.000 0.539 111 R N 0.197 120.521 120.500 -0.295 0.000 2.090 111 R HA -0.132 4.208 4.340 0.001 0.000 0.228 111 R C 1.859 178.076 176.300 -0.138 0.000 1.110 111 R CA 1.183 56.877 56.100 -0.678 0.000 0.973 111 R CB 0.030 29.792 30.300 -0.896 0.000 0.869 111 R HN 0.254 nan 8.270 nan 0.000 0.440 112 H N 0.444 119.457 119.070 -0.095 0.000 2.270 112 H HA -0.121 4.435 4.556 0.001 0.000 0.299 112 H C 1.874 177.233 175.328 0.051 0.000 1.077 112 H CA 2.250 58.316 56.048 0.030 0.000 1.294 112 H CB -0.119 29.679 29.762 0.060 0.000 1.371 112 H HN 0.228 nan 8.280 nan 0.000 0.491 113 E N 0.236 120.467 120.200 0.051 0.000 2.065 113 E HA -0.224 4.126 4.350 0.001 0.000 0.201 113 E C 2.304 178.875 176.600 -0.049 0.000 1.016 113 E CA 1.737 58.133 56.400 -0.006 0.000 0.818 113 E CB -0.696 29.037 29.700 0.054 0.000 0.749 113 E HN 0.563 nan 8.360 nan 0.000 0.453 114 A N 0.622 123.447 122.820 0.008 0.000 1.908 114 A HA -0.124 4.197 4.320 0.001 0.000 0.218 114 A C 2.453 180.024 177.584 -0.021 0.000 1.181 114 A CA 2.337 54.353 52.037 -0.034 0.000 0.627 114 A CB -1.146 17.985 19.000 0.218 0.000 0.818 114 A HN 0.409 nan 8.150 nan 0.000 0.445 115 A N -0.018 122.882 122.820 0.132 0.000 1.892 115 A HA -0.256 4.064 4.320 0.001 0.000 0.218 115 A C 2.083 179.717 177.584 0.083 0.000 1.188 115 A CA 2.107 54.270 52.037 0.210 0.000 0.631 115 A CB -0.564 18.487 19.000 0.085 0.000 0.822 115 A HN 0.589 nan 8.150 nan 0.000 0.447 116 K N -0.656 119.700 120.400 -0.074 0.000 2.015 116 K HA -0.186 4.135 4.320 0.001 0.000 0.216 116 K C 1.914 178.501 176.600 -0.023 0.000 1.052 116 K CA 1.798 58.042 56.287 -0.073 0.000 0.937 116 K CB -0.526 31.908 32.500 -0.110 0.000 0.719 116 K HN 0.457 nan 8.250 nan 0.000 0.446 117 L N -0.180 120.995 121.223 -0.081 0.000 2.042 117 L HA -0.201 4.139 4.340 0.001 0.000 0.210 117 L C 2.340 179.240 176.870 0.049 0.000 1.076 117 L CA 1.297 56.105 54.840 -0.055 0.000 0.749 117 L CB -0.358 41.572 42.059 -0.214 0.000 0.893 117 L HN 0.099 nan 8.230 nan 0.000 0.432 118 F N -0.485 119.580 119.950 0.191 0.000 2.186 118 F HA -0.160 4.367 4.527 0.001 0.000 0.299 118 F C 2.501 178.393 175.800 0.153 0.000 1.090 118 F CA 0.930 59.053 58.000 0.205 0.000 1.307 118 F CB -1.140 37.983 39.000 0.204 0.000 1.019 118 F HN 0.021 nan 8.300 nan 0.000 0.489 119 A N 0.152 123.128 122.820 0.261 0.000 1.873 119 A HA -0.021 4.299 4.320 0.001 0.000 0.215 119 A C 2.478 180.112 177.584 0.083 0.000 1.186 119 A CA 1.725 53.852 52.037 0.151 0.000 0.616 119 A CB -1.319 17.738 19.000 0.095 0.000 0.823 119 A HN 0.285 nan 8.150 nan 0.000 0.442 120 A N -0.766 122.068 122.820 0.025 0.000 1.873 120 A HA -0.210 4.110 4.320 0.001 0.000 0.218 120 A C 1.749 179.227 177.584 -0.177 0.000 1.193 120 A CA 1.540 53.499 52.037 -0.130 0.000 0.629 120 A CB -0.907 17.941 19.000 -0.253 0.000 0.826 120 A HN 0.677 nan 8.150 nan 0.000 0.447 121 H N -0.618 118.505 119.070 0.088 0.000 2.610 121 H HA 0.175 4.732 4.556 0.001 0.000 0.302 121 H C 1.103 176.500 175.328 0.114 0.000 1.063 121 H CA 0.204 56.308 56.048 0.093 0.000 1.159 121 H CB 0.059 29.881 29.762 0.101 0.000 1.427 121 H HN 0.566 nan 8.280 nan 0.000 0.553 122 K N 0.591 121.097 120.400 0.177 0.000 2.127 122 K HA -0.209 4.111 4.320 0.001 0.000 0.212 122 K C 1.275 177.945 176.600 0.116 0.000 1.050 122 K CA 1.948 58.325 56.287 0.149 0.000 0.929 122 K CB 0.162 32.723 32.500 0.102 0.000 0.715 122 K HN 0.258 nan 8.250 nan 0.000 0.457 123 D N 0.362 120.816 120.400 0.089 0.000 2.144 123 D HA -0.144 4.496 4.640 0.001 0.000 0.199 123 D C 1.694 178.018 176.300 0.039 0.000 0.984 123 D CA 1.144 55.177 54.000 0.054 0.000 0.834 123 D CB -0.086 40.736 40.800 0.037 0.000 0.955 123 D HN 0.269 nan 8.370 nan 0.000 0.465 124 E N 0.419 120.662 120.200 0.072 0.000 2.208 124 E HA -0.061 4.290 4.350 0.001 0.000 0.193 124 E C -0.233 176.346 176.600 -0.035 0.000 0.988 124 E CA 0.281 56.691 56.400 0.018 0.000 0.828 124 E CB 0.054 29.787 29.700 0.054 0.000 0.763 124 E HN 0.249 nan 8.360 nan 0.000 0.478 125 E N 0.270 120.488 120.200 0.031 0.000 2.252 125 E HA -0.217 4.134 4.350 0.001 0.000 0.199 125 E C -0.723 175.835 176.600 -0.069 0.000 1.352 125 E CA 0.149 56.562 56.400 0.021 0.000 0.682 125 E CB -1.863 27.796 29.700 -0.067 0.000 1.142 125 E HN 0.384 nan 8.360 nan 0.000 0.367 126 I N -0.741 119.844 120.570 0.025 0.000 2.710 126 I HA 0.118 4.288 4.170 0.001 0.000 0.286 126 I C 0.642 176.744 176.117 -0.025 0.000 1.181 126 I CA 0.278 61.502 61.300 -0.127 0.000 1.430 126 I CB 0.178 38.084 38.000 -0.157 0.000 1.367 126 I HN 0.051 nan 8.210 nan 0.000 0.577 127 W N 5.684 126.686 121.300 -0.497 0.000 2.666 127 W HA 0.608 5.268 4.660 0.001 0.000 0.334 127 W C -0.767 175.362 176.519 -0.650 0.000 1.051 127 W CA -1.030 56.057 57.345 -0.431 0.000 1.224 127 W CB 1.079 30.416 29.460 -0.204 0.000 1.405 127 W HN 0.192 nan 8.180 nan 0.000 0.513 128 F N 0.842 120.866 119.950 0.123 0.000 2.561 128 F HA 0.786 5.314 4.527 0.001 0.000 0.321 128 F C 0.695 176.462 175.800 -0.054 0.000 1.065 128 F CA -1.496 56.515 58.000 0.019 0.000 0.934 128 F CB 2.162 41.167 39.000 0.009 0.000 1.215 128 F HN 0.319 nan 8.300 nan 0.000 0.471 129 G N 2.588 111.460 108.800 0.119 0.000 2.753 129 G HA2 0.600 4.560 3.960 0.001 0.000 0.282 129 G HA3 0.600 4.560 3.960 0.001 0.000 0.282 129 G C -1.599 173.296 174.900 -0.008 0.000 1.512 129 G CA -0.560 44.539 45.100 -0.001 0.000 1.076 129 G HN 0.517 nan 8.290 nan 0.000 0.545 130 L N 1.370 122.568 121.223 -0.042 0.000 2.325 130 L HA 0.503 4.843 4.340 0.001 0.000 0.279 130 L C 0.027 176.822 176.870 -0.125 0.000 1.054 130 L CA -0.736 54.050 54.840 -0.089 0.000 0.804 130 L CB 1.949 43.915 42.059 -0.155 0.000 1.200 130 L HN 0.498 nan 8.230 nan 0.000 0.436 131 E N 2.405 122.532 120.200 -0.121 0.000 2.173 131 E HA 0.175 4.526 4.350 0.001 0.000 0.249 131 E C -0.872 175.577 176.600 -0.250 0.000 0.923 131 E CA -0.534 55.764 56.400 -0.170 0.000 0.754 131 E CB 1.466 31.097 29.700 -0.116 0.000 1.177 131 E HN 0.311 nan 8.360 nan 0.000 0.430 132 Q N 3.028 122.562 119.800 -0.444 0.000 2.323 132 Q HA 0.073 4.414 4.340 0.001 0.000 0.257 132 Q C -0.806 175.066 176.000 -0.212 0.000 1.022 132 Q CA 0.298 55.831 55.803 -0.450 0.000 0.919 132 Q CB 0.512 28.682 28.738 -0.947 0.000 1.220 132 Q HN 0.333 nan 8.270 nan 0.000 0.427 133 E N 3.512 123.688 120.200 -0.041 0.000 2.214 133 E HA 0.434 4.785 4.350 0.001 0.000 0.274 133 E C -1.072 175.620 176.600 0.153 0.000 0.977 133 E CA -0.708 55.704 56.400 0.020 0.000 0.827 133 E CB 1.083 30.749 29.700 -0.056 0.000 1.130 133 E HN 0.660 nan 8.360 nan 0.000 0.394 134 Y N -1.955 118.300 120.300 -0.075 0.000 2.655 134 Y HA 0.679 5.229 4.550 0.001 0.000 0.336 134 Y C -0.835 175.008 175.900 -0.095 0.000 1.154 134 Y CA -1.173 56.799 58.100 -0.212 0.000 1.055 134 Y CB 1.472 39.632 38.460 -0.501 0.000 1.295 134 Y HN 0.190 nan 8.280 nan 0.000 0.465 135 T N 2.601 117.129 114.554 -0.043 0.000 2.886 135 T HA 0.521 4.872 4.350 0.001 0.000 0.292 135 T C -0.776 173.971 174.700 0.079 0.000 1.012 135 T CA -0.732 61.347 62.100 -0.035 0.000 0.982 135 T CB 1.354 70.240 68.868 0.030 0.000 1.018 135 T HN 0.617 nan 8.240 nan 0.000 0.451 136 L N 2.689 123.887 121.223 -0.041 0.000 2.375 136 L HA 0.663 5.003 4.340 0.001 0.000 0.271 136 L C -0.856 175.923 176.870 -0.151 0.000 1.107 136 L CA -0.565 54.265 54.840 -0.016 0.000 0.806 136 L CB 0.558 42.589 42.059 -0.047 0.000 1.146 136 L HN 0.582 nan 8.230 nan 0.000 0.447 137 F N -0.534 119.379 119.950 -0.062 0.000 2.601 137 F HA 0.267 4.794 4.527 0.000 0.000 0.309 137 F C 0.191 176.043 175.800 0.085 0.000 1.089 137 F CA -0.985 56.991 58.000 -0.040 0.000 0.940 137 F CB 1.680 40.620 39.000 -0.100 0.000 1.273 137 F HN 0.402 nan 8.300 nan 0.000 0.450 138 D N 1.459 122.003 120.400 0.240 0.000 2.383 138 D HA -0.027 4.613 4.640 0.001 0.000 0.233 138 D C 1.223 177.593 176.300 0.117 0.000 1.233 138 D CA 0.405 54.530 54.000 0.208 0.000 0.881 138 D CB 0.531 41.444 40.800 0.188 0.000 1.212 138 D HN 0.367 nan 8.370 nan 0.000 0.467 139 M N 0.864 120.450 119.600 -0.023 0.000 2.446 139 M HA -0.153 4.327 4.480 0.001 0.000 0.263 139 M C 0.616 176.701 176.300 -0.358 0.000 1.066 139 M CA 1.207 56.359 55.300 -0.246 0.000 1.087 139 M CB -0.519 31.819 32.600 -0.437 0.000 1.406 139 M HN 0.426 nan 8.290 nan 0.000 0.459 140 Y N -0.370 119.954 120.300 0.040 0.000 2.555 140 Y HA 0.145 4.695 4.550 0.001 0.000 0.259 140 Y C 0.300 176.217 175.900 0.029 0.000 1.179 140 Y CA -0.920 57.191 58.100 0.018 0.000 1.230 140 Y CB -0.092 38.368 38.460 -0.000 0.000 1.146 140 Y HN 0.256 nan 8.280 nan 0.000 0.526 141 D N 0.512 121.007 120.400 0.158 0.000 2.981 141 D HA -0.175 4.465 4.640 0.001 0.000 0.223 141 D C -1.053 175.417 176.300 0.284 0.000 1.151 141 D CA 1.054 55.150 54.000 0.160 0.000 0.827 141 D CB -0.779 40.034 40.800 0.022 0.000 1.101 141 D HN 0.384 nan 8.370 nan 0.000 0.426 142 D N -0.377 120.159 120.400 0.227 0.000 2.269 142 D HA 0.345 4.986 4.640 0.001 0.000 0.244 142 D C 0.750 176.861 176.300 -0.315 0.000 0.992 142 D CA -0.650 53.360 54.000 0.017 0.000 0.894 142 D CB 1.713 42.477 40.800 -0.060 0.000 1.248 142 D HN -0.210 nan 8.370 nan 0.000 0.468 143 V N 1.893 121.290 119.914 -0.861 0.000 2.644 143 V HA -0.194 3.927 4.120 0.001 0.000 0.305 143 V C 0.204 175.752 176.094 -0.911 0.000 1.053 143 V CA 0.313 61.696 62.300 -1.529 0.000 1.186 143 V CB -0.546 29.917 31.823 -2.266 0.000 0.895 143 V HN 0.440 nan 8.190 nan 0.000 0.490 144 Y N 4.617 124.430 120.300 -0.812 0.000 2.650 144 Y HA 0.389 4.939 4.550 0.001 0.000 0.331 144 Y C 1.301 176.988 175.900 -0.355 0.000 1.165 144 Y CA 1.195 59.060 58.100 -0.392 0.000 1.473 144 Y CB 0.214 38.540 38.460 -0.223 0.000 1.224 144 Y HN 0.964 nan 8.280 nan 0.000 0.533 145 G N 3.573 111.914 108.800 -0.765 0.000 2.176 145 G HA2 -0.327 3.633 3.960 0.001 0.000 0.253 145 G HA3 -0.327 3.633 3.960 0.001 0.000 0.253 145 G C -0.248 174.446 174.900 -0.343 0.000 0.979 145 G CA -0.102 44.659 45.100 -0.566 0.000 0.641 145 G HN 0.606 nan 8.290 nan 0.000 0.530 146 W N 1.606 122.534 121.300 -0.620 0.000 2.190 146 W HA 0.558 5.219 4.660 0.000 0.000 0.330 146 W C -1.548 174.773 176.519 -0.329 0.000 1.299 146 W CA -2.105 54.938 57.345 -0.503 0.000 1.215 146 W CB -0.361 28.775 29.460 -0.539 0.000 1.147 146 W HN -0.028 nan 8.180 nan 0.000 0.563 147 P HA -0.152 nan 4.420 nan 0.000 0.264 147 P C -0.431 176.819 177.300 -0.084 0.000 1.156 147 P CA 0.663 63.716 63.100 -0.079 0.000 0.756 147 P CB 0.280 31.930 31.700 -0.083 0.000 0.764 148 K N 2.852 123.207 120.400 -0.074 0.000 2.382 148 K HA 0.268 4.588 4.320 0.001 0.000 0.286 148 K C 1.381 177.931 176.600 -0.084 0.000 1.062 148 K CA 0.338 56.575 56.287 -0.084 0.000 1.000 148 K CB -0.528 31.928 32.500 -0.073 0.000 0.954 148 K HN 0.793 nan 8.250 nan 0.000 0.470 149 G N 2.325 111.062 108.800 -0.106 0.000 2.245 149 G HA2 -0.296 3.664 3.960 0.001 0.000 0.264 149 G HA3 -0.296 3.664 3.960 0.001 0.000 0.264 149 G C 0.494 175.315 174.900 -0.132 0.000 0.985 149 G CA 0.170 45.210 45.100 -0.101 0.000 0.625 149 G HN 0.864 nan 8.290 nan 0.000 0.536 150 G N -1.388 107.316 108.800 -0.160 0.000 3.234 150 G HA2 0.712 4.673 3.960 0.001 0.000 0.159 150 G HA3 0.712 4.673 3.960 0.001 0.000 0.159 150 G C -0.980 173.672 174.900 -0.412 0.000 1.175 150 G CA -0.721 44.275 45.100 -0.175 0.000 0.900 150 G HN 0.480 nan 8.290 nan 0.000 0.621 151 Y N 0.193 120.465 120.300 -0.046 0.000 2.562 151 Y HA 0.494 5.044 4.550 0.000 0.000 0.345 151 Y C -1.933 173.782 175.900 -0.309 0.000 1.045 151 Y CA -1.533 56.436 58.100 -0.218 0.000 1.028 151 Y CB 2.201 40.655 38.460 -0.010 0.000 1.297 151 Y HN 0.358 nan 8.280 nan 0.000 0.463 152 P HA 0.222 nan 4.420 nan 0.000 0.275 152 P C -0.430 176.899 177.300 0.049 0.000 1.270 152 P CA -0.316 62.625 63.100 -0.265 0.000 0.791 152 P CB 0.475 31.819 31.700 -0.595 0.000 1.089 153 A N 0.599 123.518 122.820 0.165 0.000 2.455 153 A HA 0.309 4.629 4.320 0.001 0.000 0.244 153 A C -1.972 175.773 177.584 0.268 0.000 1.099 153 A CA -0.617 51.523 52.037 0.171 0.000 0.786 153 A CB -1.905 17.165 19.000 0.116 0.000 1.051 153 A HN 0.431 nan 8.150 nan 0.000 0.508 154 P HA 0.195 nan 4.420 nan 0.000 0.274 154 P C -0.464 176.927 177.300 0.152 0.000 1.237 154 P CA -0.319 62.779 63.100 -0.002 0.000 0.793 154 P CB 0.335 31.963 31.700 -0.121 0.000 0.977 155 Q N 0.026 119.890 119.800 0.106 0.000 2.479 155 Q HA 0.301 4.642 4.340 0.001 0.000 0.267 155 Q C 1.090 177.136 176.000 0.077 0.000 1.071 155 Q CA 1.359 57.326 55.803 0.273 0.000 0.935 155 Q CB -0.096 28.744 28.738 0.170 0.000 1.295 155 Q HN 0.828 nan 8.270 nan 0.000 0.476 156 G N 1.117 109.950 108.800 0.055 0.000 4.025 156 G HA2 -0.154 3.807 3.960 0.001 0.000 0.195 156 G HA3 -0.154 3.807 3.960 0.001 0.000 0.195 156 G C -1.718 173.112 174.900 -0.116 0.000 1.546 156 G CA 0.060 45.130 45.100 -0.051 0.000 1.007 156 G HN 0.637 nan 8.290 nan 0.000 0.388 157 P HA 0.288 nan 4.420 nan 0.000 0.255 157 P C 0.488 177.556 177.300 -0.388 0.000 1.248 157 P CA 0.537 63.413 63.100 -0.374 0.000 0.807 157 P CB -0.037 31.365 31.700 -0.496 0.000 1.150 158 Y N -1.347 118.970 120.300 0.029 0.000 2.441 158 Y HA 0.100 4.650 4.550 0.001 0.000 0.288 158 Y C 1.362 177.234 175.900 -0.047 0.000 1.118 158 Y CA -0.700 57.391 58.100 -0.016 0.000 1.215 158 Y CB -1.242 37.234 38.460 0.026 0.000 1.118 158 Y HN -0.167 nan 8.280 nan 0.000 0.547 159 Y N 1.151 121.476 120.300 0.040 0.000 2.745 159 Y HA 0.050 4.601 4.550 0.001 0.000 0.335 159 Y C 0.782 176.650 175.900 -0.053 0.000 1.212 159 Y CA -0.588 57.496 58.100 -0.028 0.000 1.535 159 Y CB -0.140 38.315 38.460 -0.009 0.000 1.220 159 Y HN 0.362 nan 8.280 nan 0.000 0.531 160 C N 4.397 123.353 119.300 -0.573 0.000 4.356 160 C HA -0.195 4.265 4.460 0.001 0.000 0.296 160 C C 1.307 176.169 174.990 -0.214 0.000 1.424 160 C CA 0.478 59.219 59.018 -0.461 0.000 2.000 160 C CB -2.384 24.993 27.740 -0.605 0.000 1.262 160 C HN 1.297 nan 8.230 nan 0.000 0.789 161 G N -0.390 108.309 108.800 -0.169 0.000 2.594 161 G HA2 0.461 4.421 3.960 0.001 0.000 0.243 161 G HA3 0.461 4.421 3.960 0.001 0.000 0.243 161 G C -0.441 174.420 174.900 -0.064 0.000 1.229 161 G CA 0.631 45.673 45.100 -0.097 0.000 0.843 161 G HN 1.623 nan 8.290 nan 0.000 0.578 162 V N 0.264 120.150 119.914 -0.047 0.000 2.817 162 V HA 0.881 5.001 4.120 0.001 0.000 0.303 162 V C -0.070 176.006 176.094 -0.029 0.000 1.151 162 V CA 0.865 63.152 62.300 -0.021 0.000 0.929 162 V CB 1.369 33.188 31.823 -0.007 0.000 1.030 162 V HN 2.526 nan 8.190 nan 0.000 0.427 163 G N 3.765 112.552 108.800 -0.022 0.000 2.465 163 G HA2 0.502 4.462 3.960 0.001 0.000 0.681 163 G HA3 0.502 4.462 3.960 0.001 0.000 0.681 163 G C 0.460 175.334 174.900 -0.043 0.000 1.340 163 G CA 0.001 45.084 45.100 -0.029 0.000 0.884 163 G HN 2.105 nan 8.290 nan 0.000 0.650 164 A N 0.046 122.846 122.820 -0.034 0.000 1.903 164 A HA 0.160 4.480 4.320 0.001 0.000 0.219 164 A C 2.637 180.163 177.584 -0.097 0.000 1.191 164 A CA 3.030 55.042 52.037 -0.041 0.000 0.638 164 A CB -0.738 18.253 19.000 -0.014 0.000 0.823 164 A HN 2.341 nan 8.150 nan 0.000 0.451 165 G N -1.742 107.008 108.800 -0.084 0.000 2.880 165 G HA2 0.074 4.035 3.960 0.001 0.000 0.209 165 G HA3 0.074 4.035 3.960 0.001 0.000 0.209 165 G C 1.278 176.088 174.900 -0.151 0.000 1.157 165 G CA 0.359 45.397 45.100 -0.103 0.000 0.779 165 G HN 0.431 nan 8.290 nan 0.000 0.539 166 K N -0.145 120.178 120.400 -0.128 0.000 2.400 166 K HA 0.266 4.587 4.320 0.001 0.000 0.194 166 K C -0.204 176.376 176.600 -0.033 0.000 1.033 166 K CA 0.133 56.400 56.287 -0.034 0.000 1.021 166 K CB 1.070 33.523 32.500 -0.078 0.000 0.808 166 K HN 0.202 nan 8.250 nan 0.000 0.505 167 V N 0.594 120.344 119.914 -0.274 0.000 3.048 167 V HA 0.321 4.442 4.120 0.001 0.000 0.303 167 V C -1.993 173.926 176.094 -0.291 0.000 1.214 167 V CA -0.979 61.200 62.300 -0.201 0.000 0.984 167 V CB 2.060 33.865 31.823 -0.029 0.000 1.054 167 V HN 0.047 nan 8.190 nan 0.000 0.430 168 Y N 2.907 123.380 120.300 0.289 0.000 2.350 168 Y HA 0.658 5.208 4.550 0.001 0.000 0.338 168 Y C 0.595 176.762 175.900 0.446 0.000 0.961 168 Y CA -0.080 58.240 58.100 0.367 0.000 1.100 168 Y CB 2.025 40.688 38.460 0.339 0.000 1.179 168 Y HN 1.056 nan 8.280 nan 0.000 0.454 169 A N 2.192 125.258 122.820 0.410 0.000 2.930 169 A HA -0.276 4.045 4.320 0.001 0.000 0.273 169 A C 1.902 179.414 177.584 -0.120 0.000 1.435 169 A CA 1.112 53.196 52.037 0.078 0.000 0.780 169 A CB -1.793 17.082 19.000 -0.207 0.000 1.034 169 A HN 0.947 nan 8.150 nan 0.000 0.562 170 R N 0.343 120.866 120.500 0.038 0.000 2.105 170 R HA -0.247 4.093 4.340 0.001 0.000 0.239 170 R C 1.932 178.090 176.300 -0.236 0.000 1.135 170 R CA 2.266 58.294 56.100 -0.119 0.000 0.967 170 R CB -0.340 30.031 30.300 0.118 0.000 0.861 170 R HN 0.854 nan 8.270 nan 0.000 0.442 171 D N 0.337 120.651 120.400 -0.144 0.000 2.117 171 D HA -0.266 4.374 4.640 0.001 0.000 0.197 171 D C 1.928 178.026 176.300 -0.337 0.000 0.987 171 D CA 1.036 54.968 54.000 -0.113 0.000 0.829 171 D CB -0.608 40.239 40.800 0.078 0.000 0.961 171 D HN 0.213 nan 8.370 nan 0.000 0.460 172 M N 0.160 119.277 119.600 -0.804 0.000 2.086 172 M HA -0.127 4.353 4.480 0.001 0.000 0.261 172 M C 2.059 177.986 176.300 -0.623 0.000 1.067 172 M CA 0.957 55.509 55.300 -1.246 0.000 1.116 172 M CB -0.401 31.293 32.600 -1.510 0.000 1.348 172 M HN -0.054 nan 8.290 nan 0.000 0.407 173 I N 1.335 121.523 120.570 -0.637 0.000 2.194 173 I HA -0.294 3.876 4.170 0.001 0.000 0.246 173 I C 2.423 178.376 176.117 -0.273 0.000 1.093 173 I CA 1.498 62.447 61.300 -0.585 0.000 1.355 173 I CB -0.807 36.472 38.000 -1.202 0.000 1.046 173 I HN 0.338 nan 8.210 nan 0.000 0.413 174 E N 0.145 120.210 120.200 -0.225 0.000 2.072 174 E HA -0.153 4.197 4.350 0.001 0.000 0.191 174 E C 2.358 178.934 176.600 -0.040 0.000 0.985 174 E CA 1.304 57.671 56.400 -0.056 0.000 0.801 174 E CB -0.393 29.275 29.700 -0.054 0.000 0.750 174 E HN 0.496 nan 8.360 nan 0.000 0.452 175 A N 1.654 124.429 122.820 -0.076 0.000 1.892 175 A HA -0.256 4.064 4.320 0.001 0.000 0.218 175 A C 2.146 179.687 177.584 -0.071 0.000 1.188 175 A CA 1.927 53.938 52.037 -0.044 0.000 0.631 175 A CB -0.964 18.072 19.000 0.059 0.000 0.822 175 A HN 0.387 nan 8.150 nan 0.000 0.447 176 H N -2.233 116.738 119.070 -0.165 0.000 2.321 176 H HA -0.208 4.348 4.556 0.001 0.000 0.300 176 H C 1.992 177.243 175.328 -0.128 0.000 1.087 176 H CA 2.109 58.045 56.048 -0.187 0.000 1.319 176 H CB -0.496 29.103 29.762 -0.271 0.000 1.379 176 H HN 0.675 nan 8.280 nan 0.000 0.501 177 Y N 1.219 121.383 120.300 -0.228 0.000 2.040 177 Y HA -0.350 4.201 4.550 0.001 0.000 0.275 177 Y C 2.944 178.696 175.900 -0.246 0.000 1.171 177 Y CA 1.451 59.417 58.100 -0.224 0.000 1.123 177 Y CB -0.017 38.384 38.460 -0.099 0.000 0.963 177 Y HN 0.186 nan 8.280 nan 0.000 0.493 178 R N 0.367 120.816 120.500 -0.086 0.000 2.094 178 R HA -0.241 4.099 4.340 0.001 0.000 0.239 178 R C 2.491 178.647 176.300 -0.239 0.000 1.137 178 R CA 1.674 57.660 56.100 -0.189 0.000 0.943 178 R CB -1.144 29.045 30.300 -0.185 0.000 0.850 178 R HN 0.507 nan 8.270 nan 0.000 0.433 179 A N -0.093 122.497 122.820 -0.383 0.000 1.892 179 A HA -0.250 4.070 4.320 0.001 0.000 0.218 179 A C 2.466 179.733 177.584 -0.530 0.000 1.188 179 A CA 1.907 53.553 52.037 -0.653 0.000 0.631 179 A CB -1.189 17.243 19.000 -0.947 0.000 0.822 179 A HN 0.515 nan 8.150 nan 0.000 0.447 180 C N -0.883 118.193 119.300 -0.374 0.000 2.432 180 C HA -0.071 4.390 4.460 0.001 0.000 0.277 180 C C 2.668 177.638 174.990 -0.034 0.000 1.249 180 C CA 1.039 59.983 59.018 -0.123 0.000 1.725 180 C CB -1.591 26.016 27.740 -0.222 0.000 2.028 180 C HN 0.635 nan 8.230 nan 0.000 0.477 181 L N -0.580 120.622 121.223 -0.035 0.000 2.012 181 L HA -0.221 4.119 4.340 0.001 0.000 0.210 181 L C 2.513 179.377 176.870 -0.009 0.000 1.073 181 L CA 2.018 56.848 54.840 -0.017 0.000 0.748 181 L CB -0.875 41.145 42.059 -0.066 0.000 0.891 181 L HN 0.410 nan 8.230 nan 0.000 0.431 182 Y N 0.738 120.939 120.300 -0.165 0.000 2.165 182 Y HA -0.285 4.265 4.550 0.001 0.000 0.286 182 Y C 2.424 178.271 175.900 -0.089 0.000 1.155 182 Y CA 1.490 59.498 58.100 -0.152 0.000 1.164 182 Y CB -0.159 38.159 38.460 -0.236 0.000 0.978 182 Y HN 0.113 nan 8.280 nan 0.000 0.513 183 A N -0.279 122.601 122.820 0.099 0.000 2.209 183 A HA 0.182 4.502 4.320 0.001 0.000 0.212 183 A C 1.940 179.608 177.584 0.139 0.000 1.158 183 A CA 1.086 53.225 52.037 0.169 0.000 0.742 183 A CB -1.470 17.744 19.000 0.356 0.000 0.790 183 A HN 1.035 nan 8.150 nan 0.000 0.472 184 G N -1.310 107.518 108.800 0.046 0.000 2.143 184 G HA2 -0.228 3.732 3.960 0.001 0.000 0.248 184 G HA3 -0.228 3.732 3.960 0.001 0.000 0.248 184 G C 0.155 175.101 174.900 0.076 0.000 0.991 184 G CA 0.281 45.405 45.100 0.040 0.000 0.689 184 G HN 0.453 nan 8.290 nan 0.000 0.522 185 L N -0.385 120.873 121.223 0.059 0.000 2.483 185 L HA 0.255 4.595 4.340 0.001 0.000 0.275 185 L C 1.209 178.095 176.870 0.026 0.000 1.220 185 L CA -0.063 54.790 54.840 0.022 0.000 0.833 185 L CB 0.407 42.445 42.059 -0.034 0.000 1.102 185 L HN 0.091 nan 8.230 nan 0.000 0.490 186 E N 2.434 122.644 120.200 0.017 0.000 2.346 186 E HA 0.159 4.509 4.350 0.001 0.000 0.317 186 E C -0.308 176.309 176.600 0.027 0.000 1.404 186 E CA 0.050 56.453 56.400 0.005 0.000 1.534 186 E CB -0.304 29.376 29.700 -0.034 0.000 1.309 186 E HN 0.317 nan 8.360 nan 0.000 0.499 187 I N 1.406 122.011 120.570 0.057 0.000 2.308 187 I HA 0.025 4.195 4.170 0.001 0.000 0.293 187 I C 1.166 177.340 176.117 0.095 0.000 1.078 187 I CA 0.207 61.557 61.300 0.083 0.000 1.292 187 I CB 0.634 38.675 38.000 0.068 0.000 1.423 187 I HN 0.298 nan 8.210 nan 0.000 0.493 188 S N 5.336 121.070 115.700 0.057 0.000 2.446 188 S HA 0.338 4.808 4.470 0.001 0.000 0.225 188 S C 0.730 175.366 174.600 0.059 0.000 1.016 188 S CA 0.409 58.639 58.200 0.051 0.000 0.943 188 S CB 0.053 63.261 63.200 0.014 0.000 0.786 188 S HN 0.882 nan 8.310 nan 0.000 0.508 189 G N -0.231 108.557 108.800 -0.021 0.000 2.328 189 G HA2 0.517 4.478 3.960 0.001 0.000 0.295 189 G HA3 0.517 4.478 3.960 0.001 0.000 0.295 189 G C -2.028 172.762 174.900 -0.184 0.000 1.413 189 G CA -0.598 44.457 45.100 -0.074 0.000 0.817 189 G HN 0.404 nan 8.290 nan 0.000 0.546 190 I N 0.673 121.154 120.570 -0.148 0.000 2.994 190 I HA 0.699 4.869 4.170 0.001 0.000 0.306 190 I C -1.348 174.818 176.117 0.081 0.000 1.195 190 I CA -1.011 60.263 61.300 -0.044 0.000 1.001 190 I CB 2.481 40.366 38.000 -0.192 0.000 1.244 190 I HN 0.901 nan 8.210 nan 0.000 0.437 191 N N 4.698 123.497 118.700 0.166 0.000 2.598 191 N HA 0.467 5.207 4.740 0.001 0.000 0.263 191 N C -1.727 173.856 175.510 0.121 0.000 1.254 191 N CA -0.708 52.409 53.050 0.112 0.000 0.863 191 N CB 1.925 40.388 38.487 -0.040 0.000 1.586 191 N HN 0.604 nan 8.380 nan 0.000 0.491 192 A N 1.204 123.927 122.820 -0.160 0.000 2.409 192 A HA 0.333 4.654 4.320 0.001 0.000 0.262 192 A C 0.405 177.733 177.584 -0.426 0.000 1.113 192 A CA -0.225 51.385 52.037 -0.712 0.000 0.790 192 A CB 0.304 18.715 19.000 -0.981 0.000 1.046 192 A HN 0.672 nan 8.150 nan 0.000 0.496 193 E N 1.220 121.195 120.200 -0.375 0.000 2.602 193 E HA 0.249 4.600 4.350 0.001 0.000 0.255 193 E C 1.481 178.111 176.600 0.051 0.000 1.268 193 E CA -0.492 55.861 56.400 -0.078 0.000 1.007 193 E CB 0.840 30.489 29.700 -0.085 0.000 1.208 193 E HN 0.304 nan 8.360 nan 0.000 0.584 194 V N 0.574 120.588 119.914 0.167 0.000 2.307 194 V HA -0.124 3.996 4.120 0.001 0.000 0.245 194 V C 1.610 177.853 176.094 0.249 0.000 1.045 194 V CA 1.208 63.641 62.300 0.221 0.000 1.024 194 V CB -0.225 31.680 31.823 0.136 0.000 0.651 194 V HN 0.564 nan 8.190 nan 0.000 0.449 195 M N 2.073 121.787 119.600 0.190 0.000 2.228 195 M HA 0.224 4.705 4.480 0.001 0.000 0.351 195 M C -2.434 173.883 176.300 0.028 0.000 1.233 195 M CA -1.506 53.932 55.300 0.231 0.000 1.129 195 M CB 1.106 33.847 32.600 0.235 0.000 1.604 195 M HN -0.007 nan 8.290 nan 0.000 0.457 196 P HA 0.021 nan 4.420 nan 0.000 0.265 196 P C -0.387 176.961 177.300 0.080 0.000 1.193 196 P CA 0.509 63.443 63.100 -0.278 0.000 0.765 196 P CB 0.470 31.723 31.700 -0.746 0.000 0.823 197 S N -0.105 115.684 115.700 0.148 0.000 3.635 197 S HA -0.275 4.196 4.470 0.001 0.000 0.328 197 S C -0.008 174.530 174.600 -0.104 0.000 1.135 197 S CA 0.749 59.004 58.200 0.092 0.000 0.942 197 S CB -2.601 60.593 63.200 -0.009 0.000 0.930 197 S HN 0.780 nan 8.310 nan 0.000 0.512 198 Q N -0.301 119.345 119.800 -0.257 0.000 2.330 198 Q HA 0.668 5.008 4.340 0.001 0.000 0.269 198 Q C -1.261 174.433 176.000 -0.511 0.000 1.022 198 Q CA -0.810 54.818 55.803 -0.293 0.000 0.796 198 Q CB 1.047 29.682 28.738 -0.172 0.000 1.271 198 Q HN 0.496 nan 8.270 nan 0.000 0.450 199 W N 1.358 122.283 121.300 -0.625 0.000 2.967 199 W HA 0.539 5.199 4.660 0.000 0.000 0.342 199 W C -0.525 175.648 176.519 -0.577 0.000 1.162 199 W CA -0.553 56.429 57.345 -0.604 0.000 1.085 199 W CB 1.576 30.625 29.460 -0.684 0.000 1.460 199 W HN 0.543 nan 8.180 nan 0.000 0.584 200 E N 1.124 121.386 120.200 0.103 0.000 2.314 200 E HA 0.506 4.857 4.350 0.001 0.000 0.272 200 E C -1.780 175.011 176.600 0.318 0.000 0.884 200 E CA -0.790 55.691 56.400 0.135 0.000 0.753 200 E CB 1.842 31.545 29.700 0.005 0.000 1.213 200 E HN 0.291 nan 8.360 nan 0.000 0.432 201 F N 0.571 120.646 119.950 0.209 0.000 2.563 201 F HA 0.593 5.121 4.527 0.001 0.000 0.316 201 F C -1.131 174.682 175.800 0.020 0.000 1.076 201 F CA -0.903 57.137 58.000 0.066 0.000 0.921 201 F CB 1.299 40.341 39.000 0.070 0.000 1.209 201 F HN 0.199 nan 8.300 nan 0.000 0.462 202 Q N 2.172 122.014 119.800 0.070 0.000 2.316 202 Q HA 0.708 5.048 4.340 0.001 0.000 0.264 202 Q C -1.321 174.726 176.000 0.079 0.000 0.987 202 Q CA -0.993 54.800 55.803 -0.016 0.000 0.852 202 Q CB 2.688 31.412 28.738 -0.023 0.000 1.287 202 Q HN 0.657 nan 8.270 nan 0.000 0.448 203 V N 1.713 121.651 119.914 0.039 0.000 2.378 203 V HA 0.967 5.087 4.120 0.001 0.000 0.288 203 V C 0.173 176.262 176.094 -0.008 0.000 1.016 203 V CA -0.258 62.074 62.300 0.055 0.000 0.840 203 V CB 1.181 33.060 31.823 0.093 0.000 0.994 203 V HN 0.886 nan 8.190 nan 0.000 0.431 204 G N 5.780 114.564 108.800 -0.027 0.000 2.325 204 G HA2 0.512 4.472 3.960 0.001 0.000 0.297 204 G HA3 0.512 4.472 3.960 0.001 0.000 0.297 204 G C -3.605 171.230 174.900 -0.108 0.000 1.448 204 G CA -0.737 44.321 45.100 -0.070 0.000 0.838 204 G HN 0.489 nan 8.290 nan 0.000 0.579 205 P HA 0.667 nan 4.420 nan 0.000 0.286 205 P C -0.598 176.508 177.300 -0.323 0.000 1.261 205 P CA -0.511 62.440 63.100 -0.249 0.000 0.821 205 P CB 1.429 32.895 31.700 -0.389 0.000 1.013 206 C N 0.725 119.894 119.300 -0.218 0.000 2.667 206 C HA 0.629 5.090 4.460 0.001 0.000 0.323 206 C C -0.070 174.820 174.990 -0.167 0.000 1.214 206 C CA -0.225 58.683 59.018 -0.184 0.000 1.721 206 C CB 1.812 29.523 27.740 -0.047 0.000 2.275 206 C HN 0.505 nan 8.230 nan 0.000 0.491 207 T N 1.637 116.107 114.554 -0.141 0.000 2.767 207 T HA 0.562 4.912 4.350 0.001 0.000 0.284 207 T C 0.941 175.594 174.700 -0.077 0.000 0.973 207 T CA 0.775 62.855 62.100 -0.033 0.000 0.996 207 T CB 1.109 69.996 68.868 0.031 0.000 0.927 207 T HN 1.409 nan 8.240 nan 0.000 0.456 208 G N 3.540 112.248 108.800 -0.153 0.000 2.672 208 G HA2 -0.316 3.645 3.960 0.001 0.000 0.332 208 G HA3 -0.316 3.645 3.960 0.001 0.000 0.332 208 G C 1.034 175.320 174.900 -1.023 0.000 1.213 208 G CA 0.432 44.959 45.100 -0.956 0.000 0.980 208 G HN 0.605 nan 8.290 nan 0.000 0.548 209 I N 2.311 122.511 120.570 -0.617 0.000 2.493 209 I HA -0.038 4.133 4.170 0.001 0.000 0.254 209 I C 2.366 178.522 176.117 0.064 0.000 1.160 209 I CA 2.031 63.271 61.300 -0.099 0.000 1.445 209 I CB -1.222 36.856 38.000 0.131 0.000 1.086 209 I HN 0.379 nan 8.210 nan 0.000 0.433 210 D N 0.151 120.552 120.400 0.001 0.000 2.133 210 D HA -0.255 4.385 4.640 0.001 0.000 0.195 210 D C 2.046 178.377 176.300 0.053 0.000 0.997 210 D CA 1.145 55.176 54.000 0.053 0.000 0.840 210 D CB -0.132 40.674 40.800 0.010 0.000 0.947 210 D HN 0.161 nan 8.370 nan 0.000 0.452 211 M N 0.807 120.419 119.600 0.021 0.000 2.082 211 M HA -0.108 4.373 4.480 0.001 0.000 0.258 211 M C 2.077 178.337 176.300 -0.067 0.000 1.071 211 M CA 2.193 57.490 55.300 -0.006 0.000 1.103 211 M CB -1.063 31.545 32.600 0.014 0.000 1.307 211 M HN 0.037 nan 8.290 nan 0.000 0.409 212 G N -0.527 108.242 108.800 -0.052 0.000 2.514 212 G HA2 -0.289 3.671 3.960 0.001 0.000 0.217 212 G HA3 -0.289 3.671 3.960 0.001 0.000 0.217 212 G C 1.242 176.094 174.900 -0.080 0.000 1.198 212 G CA 1.363 46.310 45.100 -0.255 0.000 0.780 212 G HN 0.512 nan 8.290 nan 0.000 0.565 213 D N 0.401 120.942 120.400 0.235 0.000 2.106 213 D HA -0.114 4.526 4.640 0.001 0.000 0.191 213 D C 2.723 179.129 176.300 0.176 0.000 0.997 213 D CA 1.223 55.408 54.000 0.309 0.000 0.834 213 D CB -0.402 40.590 40.800 0.320 0.000 0.956 213 D HN 0.433 nan 8.370 nan 0.000 0.448 214 Q N -0.468 119.389 119.800 0.095 0.000 2.119 214 Q HA -0.096 4.245 4.340 0.001 0.000 0.201 214 Q C 2.261 178.228 176.000 -0.054 0.000 0.972 214 Q CA 0.463 56.263 55.803 -0.004 0.000 0.847 214 Q CB -0.156 28.590 28.738 0.012 0.000 0.903 214 Q HN 0.200 nan 8.270 nan 0.000 0.433 215 L N -0.219 120.954 121.223 -0.083 0.000 2.017 215 L HA -0.123 4.217 4.340 0.001 0.000 0.208 215 L C 1.744 178.512 176.870 -0.171 0.000 1.073 215 L CA 1.771 56.526 54.840 -0.141 0.000 0.745 215 L CB -0.739 41.126 42.059 -0.323 0.000 0.894 215 L HN 0.245 nan 8.230 nan 0.000 0.432 216 W N -1.156 120.046 121.300 -0.163 0.000 2.338 216 W HA -0.276 4.384 4.660 0.000 0.000 0.304 216 W C 2.527 178.962 176.519 -0.139 0.000 1.212 216 W CA 0.861 58.113 57.345 -0.155 0.000 1.264 216 W CB -0.229 29.136 29.460 -0.159 0.000 1.142 216 W HN 0.124 nan 8.180 nan 0.000 0.512 217 M N -0.223 119.381 119.600 0.007 0.000 2.099 217 M HA -0.122 4.358 4.480 0.001 0.000 0.262 217 M C 2.332 178.355 176.300 -0.462 0.000 1.067 217 M CA 1.886 56.989 55.300 -0.328 0.000 1.124 217 M CB -1.804 30.405 32.600 -0.651 0.000 1.353 217 M HN 0.085 nan 8.290 nan 0.000 0.410 218 A N 0.230 122.899 122.820 -0.250 0.000 1.917 218 A HA -0.227 4.094 4.320 0.001 0.000 0.219 218 A C 2.273 179.920 177.584 0.104 0.000 1.182 218 A CA 1.935 53.921 52.037 -0.086 0.000 0.633 218 A CB -0.685 18.331 19.000 0.028 0.000 0.819 218 A HN 0.494 nan 8.150 nan 0.000 0.448 219 R N -2.281 118.301 120.500 0.138 0.000 2.081 219 R HA -0.147 4.193 4.340 0.001 0.000 0.235 219 R C 2.206 178.691 176.300 0.308 0.000 1.131 219 R CA 1.680 57.914 56.100 0.223 0.000 0.960 219 R CB -0.598 29.765 30.300 0.105 0.000 0.856 219 R HN 0.745 nan 8.270 nan 0.000 0.436 220 Y N 0.760 121.133 120.300 0.121 0.000 2.097 220 Y HA -0.303 4.247 4.550 0.001 0.000 0.282 220 Y C 1.854 177.915 175.900 0.268 0.000 1.152 220 Y CA 1.578 59.745 58.100 0.113 0.000 1.136 220 Y CB -0.246 38.181 38.460 -0.056 0.000 0.975 220 Y HN -0.104 nan 8.280 nan 0.000 0.498 221 F N -0.220 119.806 119.950 0.127 0.000 2.120 221 F HA -0.249 4.278 4.527 0.001 0.000 0.300 221 F C 2.248 178.154 175.800 0.177 0.000 1.095 221 F CA 1.173 59.273 58.000 0.166 0.000 1.249 221 F CB -1.535 37.516 39.000 0.085 0.000 0.995 221 F HN 0.235 nan 8.300 nan 0.000 0.480 222 L N -0.102 121.296 121.223 0.291 0.000 1.955 222 L HA -0.238 4.102 4.340 0.001 0.000 0.213 222 L C 2.700 179.470 176.870 -0.166 0.000 1.072 222 L CA 2.036 56.771 54.840 -0.175 0.000 0.755 222 L CB -1.297 40.385 42.059 -0.628 0.000 0.888 222 L HN 0.149 nan 8.230 nan 0.000 0.432 223 H N -0.733 118.280 119.070 -0.095 0.000 2.321 223 H HA -0.227 4.330 4.556 0.001 0.000 0.295 223 H C 2.412 177.626 175.328 -0.190 0.000 1.102 223 H CA 2.132 58.111 56.048 -0.115 0.000 1.266 223 H CB -0.074 29.644 29.762 -0.074 0.000 1.363 223 H HN 0.197 nan 8.280 nan 0.000 0.492 224 R N 1.054 121.448 120.500 -0.176 0.000 2.066 224 R HA -0.069 4.271 4.340 0.001 0.000 0.232 224 R C 2.466 178.545 176.300 -0.369 0.000 1.131 224 R CA 1.261 57.087 56.100 -0.455 0.000 0.955 224 R CB -1.063 28.651 30.300 -0.977 0.000 0.851 224 R HN 0.160 nan 8.270 nan 0.000 0.432 225 V N 0.529 120.396 119.914 -0.078 0.000 2.427 225 V HA -0.068 4.053 4.120 0.001 0.000 0.248 225 V C 1.996 178.188 176.094 0.163 0.000 1.051 225 V CA 1.969 64.379 62.300 0.185 0.000 1.048 225 V CB -0.493 31.549 31.823 0.366 0.000 0.666 225 V HN 0.494 nan 8.190 nan 0.000 0.456 226 A N -0.917 121.922 122.820 0.032 0.000 2.015 226 A HA -0.206 4.114 4.320 0.001 0.000 0.219 226 A C 1.976 179.609 177.584 0.081 0.000 1.163 226 A CA 1.605 53.658 52.037 0.026 0.000 0.646 226 A CB -0.517 18.403 19.000 -0.133 0.000 0.806 226 A HN 0.688 nan 8.150 nan 0.000 0.448 227 E N 0.038 120.239 120.200 0.000 0.000 2.114 227 E HA -0.255 4.096 4.350 0.001 0.000 0.199 227 E C 1.715 178.308 176.600 -0.013 0.000 1.008 227 E CA 1.612 57.993 56.400 -0.032 0.000 0.810 227 E CB -0.239 29.398 29.700 -0.104 0.000 0.739 227 E HN 0.755 nan 8.360 nan 0.000 0.456 228 E N -0.648 119.554 120.200 0.003 0.000 2.401 228 E HA -0.134 4.216 4.350 0.001 0.000 0.199 228 E C 0.883 177.318 176.600 -0.275 0.000 1.023 228 E CA 0.605 56.929 56.400 -0.126 0.000 0.859 228 E CB 0.022 29.623 29.700 -0.165 0.000 0.780 228 E HN 0.301 nan 8.360 nan 0.000 0.523 229 F N -0.769 119.141 119.950 -0.067 0.000 2.683 229 F HA 0.296 4.823 4.527 0.000 0.000 0.306 229 F C 1.337 177.114 175.800 -0.038 0.000 1.102 229 F CA -0.078 57.889 58.000 -0.055 0.000 1.244 229 F CB 1.213 40.151 39.000 -0.104 0.000 1.029 229 F HN -0.049 nan 8.300 nan 0.000 0.545 230 G N 1.945 110.802 108.800 0.096 0.000 2.258 230 G HA2 -0.323 3.637 3.960 0.001 0.000 0.274 230 G HA3 -0.323 3.637 3.960 0.001 0.000 0.274 230 G C 0.028 174.969 174.900 0.069 0.000 1.021 230 G CA 0.078 45.212 45.100 0.057 0.000 0.798 230 G HN 0.393 nan 8.290 nan 0.000 0.507 231 I N 0.042 120.628 120.570 0.026 0.000 2.377 231 I HA 0.318 4.489 4.170 0.001 0.000 0.293 231 I C 0.629 176.730 176.117 -0.027 0.000 0.987 231 I CA -0.727 60.542 61.300 -0.052 0.000 1.185 231 I CB 1.403 39.241 38.000 -0.269 0.000 1.341 231 I HN -0.062 nan 8.210 nan 0.000 0.455 232 K N 6.137 126.551 120.400 0.024 0.000 2.174 232 K HA 0.552 4.872 4.320 0.001 0.000 0.275 232 K C -0.777 175.826 176.600 0.005 0.000 1.015 232 K CA -0.509 55.794 56.287 0.025 0.000 0.933 232 K CB 1.598 34.120 32.500 0.036 0.000 1.025 232 K HN 0.428 nan 8.250 nan 0.000 0.463 233 I N 1.183 121.712 120.570 -0.069 0.000 2.377 233 I HA 0.073 4.244 4.170 0.001 0.000 0.293 233 I C -0.106 175.880 176.117 -0.219 0.000 0.987 233 I CA -0.115 61.054 61.300 -0.218 0.000 1.185 233 I CB 1.907 39.570 38.000 -0.562 0.000 1.341 233 I HN 0.431 nan 8.210 nan 0.000 0.455 234 S N 5.559 121.137 115.700 -0.204 0.000 2.530 234 S HA 0.464 4.934 4.470 0.001 0.000 0.322 234 S C 0.049 174.530 174.600 -0.197 0.000 1.085 234 S CA -0.445 57.668 58.200 -0.145 0.000 1.096 234 S CB 0.343 63.474 63.200 -0.114 0.000 0.988 234 S HN 0.437 nan 8.310 nan 0.000 0.466 235 F N 2.901 122.903 119.950 0.088 0.000 2.660 235 F HA 0.259 4.787 4.527 0.001 0.000 0.302 235 F C 1.443 177.289 175.800 0.077 0.000 1.103 235 F CA -0.401 57.645 58.000 0.077 0.000 1.340 235 F CB -0.099 38.921 39.000 0.034 0.000 1.048 235 F HN 0.640 nan 8.300 nan 0.000 0.551 236 H N 2.927 122.073 119.070 0.127 0.000 3.001 236 H HA -0.008 4.548 4.556 0.001 0.000 0.334 236 H C -1.716 173.668 175.328 0.093 0.000 1.034 236 H CA -0.834 55.267 56.048 0.087 0.000 1.420 236 H CB 1.408 31.185 29.762 0.025 0.000 1.405 236 H HN -0.006 nan 8.280 nan 0.000 0.593 237 P HA -0.029 nan 4.420 nan 0.000 0.223 237 P C -0.218 177.193 177.300 0.184 0.000 1.151 237 P CA 1.211 64.328 63.100 0.028 0.000 0.787 237 P CB 0.416 32.074 31.700 -0.070 0.000 0.788 238 K N -0.897 119.768 120.400 0.442 0.000 2.865 238 K HA 0.266 4.587 4.320 0.001 0.000 0.215 238 K C -2.404 174.381 176.600 0.308 0.000 1.120 238 K CA -1.944 54.557 56.287 0.357 0.000 1.037 238 K CB 0.333 33.004 32.500 0.283 0.000 1.233 238 K HN -0.192 nan 8.250 nan 0.000 0.577 239 P HA -0.066 nan 4.420 nan 0.000 0.219 239 P C -0.380 176.926 177.300 0.009 0.000 1.150 239 P CA 0.584 63.712 63.100 0.046 0.000 0.814 239 P CB 0.499 32.295 31.700 0.160 0.000 0.787 240 L N -0.021 121.237 121.223 0.060 0.000 2.356 240 L HA 0.309 4.649 4.340 0.001 0.000 0.277 240 L C 0.174 177.184 176.870 0.234 0.000 0.996 240 L CA -0.993 53.903 54.840 0.094 0.000 0.822 240 L CB 2.126 44.168 42.059 -0.029 0.000 1.256 240 L HN -0.136 nan 8.230 nan 0.000 0.413 241 K N 2.514 123.042 120.400 0.213 0.000 2.319 241 K HA 0.588 4.908 4.320 0.001 0.000 0.265 241 K C 0.451 177.220 176.600 0.282 0.000 1.000 241 K CA 0.165 56.578 56.287 0.210 0.000 0.943 241 K CB 1.017 33.609 32.500 0.153 0.000 0.950 241 K HN 0.826 nan 8.250 nan 0.000 0.485 242 G N 1.690 110.605 108.800 0.192 0.000 2.301 242 G HA2 -0.193 3.768 3.960 0.001 0.000 0.194 242 G HA3 -0.193 3.768 3.960 0.001 0.000 0.194 242 G C -0.566 174.363 174.900 0.047 0.000 1.266 242 G CA -0.308 44.862 45.100 0.117 0.000 1.210 242 G HN 0.549 nan 8.290 nan 0.000 0.524 243 D N 0.188 120.520 120.400 -0.114 0.000 2.350 243 D HA 0.179 4.820 4.640 0.001 0.000 0.213 243 D C 0.545 176.779 176.300 -0.109 0.000 1.031 243 D CA -0.097 53.812 54.000 -0.151 0.000 0.861 243 D CB -0.022 40.626 40.800 -0.255 0.000 0.926 243 D HN 0.370 nan 8.370 nan 0.000 0.520 244 W N 2.247 123.595 121.300 0.080 0.000 2.347 244 W HA 0.045 4.705 4.660 0.000 0.000 0.333 244 W C 0.971 177.544 176.519 0.090 0.000 1.383 244 W CA -0.790 56.623 57.345 0.113 0.000 1.283 244 W CB -0.091 29.482 29.460 0.189 0.000 1.253 244 W HN -0.222 nan 8.180 nan 0.000 0.563 245 N N 1.829 120.715 118.700 0.310 0.000 2.292 245 N HA 0.061 4.801 4.740 0.001 0.000 0.242 245 N C 0.634 176.252 175.510 0.179 0.000 1.243 245 N CA 0.676 53.839 53.050 0.189 0.000 0.851 245 N CB 0.426 38.998 38.487 0.143 0.000 1.093 245 N HN 0.553 nan 8.380 nan 0.000 0.450 246 G N -0.613 108.272 108.800 0.141 0.000 2.535 246 G HA2 0.595 4.555 3.960 0.001 0.000 0.282 246 G HA3 0.595 4.555 3.960 0.001 0.000 0.282 246 G C -1.068 173.894 174.900 0.104 0.000 1.350 246 G CA -0.255 44.927 45.100 0.137 0.000 1.039 246 G HN 0.651 nan 8.290 nan 0.000 0.509 247 A N -0.860 122.020 122.820 0.101 0.000 2.335 247 A HA 0.796 5.116 4.320 0.001 0.000 0.304 247 A C 0.219 177.844 177.584 0.068 0.000 1.118 247 A CA 0.101 52.180 52.037 0.070 0.000 0.757 247 A CB 1.319 20.368 19.000 0.081 0.000 1.188 247 A HN 1.371 nan 8.150 nan 0.000 0.460 248 G N -0.782 108.042 108.800 0.039 0.000 2.597 248 G HA2 0.494 4.455 3.960 0.001 0.000 0.317 248 G HA3 0.494 4.455 3.960 0.001 0.000 0.317 248 G C -0.619 174.287 174.900 0.009 0.000 1.230 248 G CA -0.313 44.827 45.100 0.067 0.000 0.996 248 G HN 1.237 nan 8.290 nan 0.000 0.490 249 C N 1.153 120.471 119.300 0.031 0.000 3.414 249 C HA 0.429 4.889 4.460 0.001 0.000 0.208 249 C C 0.342 175.350 174.990 0.029 0.000 1.422 249 C CA -0.745 58.245 59.018 -0.047 0.000 1.437 249 C CB -2.221 25.444 27.740 -0.124 0.000 1.850 249 C HN 0.768 nan 8.230 nan 0.000 0.481 250 H N 2.312 121.339 119.070 -0.071 0.000 3.237 250 H HA 0.096 4.652 4.556 0.001 0.000 0.270 250 H C 0.895 176.192 175.328 -0.052 0.000 0.900 250 H CA 0.462 56.488 56.048 -0.037 0.000 1.415 250 H CB 0.648 30.414 29.762 0.007 0.000 1.484 250 H HN 0.779 nan 8.280 nan 0.000 0.540 251 A N 5.566 128.409 122.820 0.038 0.000 2.302 251 A HA 0.107 4.427 4.320 0.001 0.000 0.295 251 A C 0.237 177.863 177.584 0.070 0.000 1.235 251 A CA -0.829 51.221 52.037 0.023 0.000 0.876 251 A CB 0.172 19.148 19.000 -0.041 0.000 1.133 251 A HN 0.724 nan 8.150 nan 0.000 0.533 252 N N 1.510 120.246 118.700 0.059 0.000 2.455 252 N HA 0.477 5.218 4.740 0.001 0.000 0.280 252 N C -0.796 174.689 175.510 -0.042 0.000 1.055 252 N CA -0.028 53.025 53.050 0.005 0.000 0.961 252 N CB 1.894 40.334 38.487 -0.079 0.000 1.121 252 N HN 0.337 nan 8.380 nan 0.000 0.476 253 V N 0.591 120.313 119.914 -0.320 0.000 2.823 253 V HA 0.686 4.806 4.120 0.001 0.000 0.312 253 V C -0.181 175.713 176.094 -0.333 0.000 1.072 253 V CA -0.766 61.290 62.300 -0.406 0.000 0.937 253 V CB 1.876 33.340 31.823 -0.598 0.000 1.013 253 V HN 0.850 nan 8.190 nan 0.000 0.430 254 S N 1.450 117.053 115.700 -0.162 0.000 2.542 254 S HA 0.726 5.197 4.470 0.001 0.000 0.276 254 S C -0.688 173.831 174.600 -0.135 0.000 1.148 254 S CA -0.201 57.980 58.200 -0.031 0.000 0.886 254 S CB 2.038 65.275 63.200 0.062 0.000 1.109 254 S HN 1.177 nan 8.310 nan 0.000 0.458 255 T N -0.215 114.282 114.554 -0.094 0.000 2.949 255 T HA 0.519 4.869 4.350 0.001 0.000 0.287 255 T C 1.002 175.547 174.700 -0.260 0.000 1.034 255 T CA -0.872 61.122 62.100 -0.177 0.000 1.018 255 T CB 1.586 70.404 68.868 -0.084 0.000 1.135 255 T HN 0.781 nan 8.240 nan 0.000 0.532 256 K N 0.519 120.737 120.400 -0.304 0.000 2.074 256 K HA -0.215 4.105 4.320 0.001 0.000 0.209 256 K C 1.966 178.425 176.600 -0.235 0.000 1.048 256 K CA 2.110 58.206 56.287 -0.318 0.000 0.926 256 K CB -0.222 32.130 32.500 -0.247 0.000 0.713 256 K HN 0.795 nan 8.250 nan 0.000 0.444 257 E N 0.328 120.380 120.200 -0.247 0.000 2.058 257 E HA -0.225 4.126 4.350 0.001 0.000 0.194 257 E C 2.068 178.612 176.600 -0.093 0.000 0.997 257 E CA 1.676 57.889 56.400 -0.311 0.000 0.801 257 E CB -0.269 28.983 29.700 -0.748 0.000 0.746 257 E HN 0.375 nan 8.360 nan 0.000 0.450 258 M N 0.574 120.169 119.600 -0.007 0.000 2.279 258 M HA -0.099 4.382 4.480 0.001 0.000 0.264 258 M C 2.145 178.538 176.300 0.155 0.000 1.062 258 M CA 1.382 56.772 55.300 0.149 0.000 1.099 258 M CB -0.271 32.434 32.600 0.176 0.000 1.394 258 M HN 0.030 nan 8.290 nan 0.000 0.426 259 R N -0.026 120.499 120.500 0.041 0.000 2.200 259 R HA 0.067 4.408 4.340 0.001 0.000 0.208 259 R C 0.423 176.752 176.300 0.048 0.000 1.033 259 R CA 0.417 56.567 56.100 0.083 0.000 1.000 259 R CB 0.012 30.242 30.300 -0.118 0.000 0.906 259 R HN 0.494 nan 8.270 nan 0.000 0.462 260 Q N 0.878 120.639 119.800 -0.064 0.000 2.230 260 Q HA 0.243 4.583 4.340 0.001 0.000 0.248 260 Q C -2.425 173.451 176.000 -0.207 0.000 0.915 260 Q CA -2.444 53.243 55.803 -0.193 0.000 0.900 260 Q CB 0.934 29.590 28.738 -0.135 0.000 1.229 260 Q HN -0.135 nan 8.270 nan 0.000 0.439 261 P HA -0.137 nan 4.420 nan 0.000 0.264 261 P C 0.279 177.582 177.300 0.005 0.000 1.173 261 P CA 1.363 64.297 63.100 -0.276 0.000 0.761 261 P CB 0.254 31.809 31.700 -0.241 0.000 0.794 262 G N 1.856 110.722 108.800 0.110 0.000 2.147 262 G HA2 -0.234 3.726 3.960 0.001 0.000 0.244 262 G HA3 -0.234 3.726 3.960 0.001 0.000 0.244 262 G C 1.120 176.118 174.900 0.162 0.000 1.005 262 G CA 0.187 45.351 45.100 0.108 0.000 0.713 262 G HN 0.779 nan 8.290 nan 0.000 0.515 263 G N -0.320 108.619 108.800 0.231 0.000 2.394 263 G HA2 0.035 3.996 3.960 0.001 0.000 0.215 263 G HA3 0.035 3.996 3.960 0.001 0.000 0.215 263 G C 1.626 176.648 174.900 0.204 0.000 1.165 263 G CA 1.985 47.260 45.100 0.291 0.000 0.784 263 G HN 0.758 nan 8.290 nan 0.000 0.535 264 T N 0.667 115.296 114.554 0.125 0.000 2.996 264 T HA -0.087 4.263 4.350 0.001 0.000 0.271 264 T C 2.016 176.714 174.700 -0.004 0.000 1.126 264 T CA 1.355 63.491 62.100 0.059 0.000 1.103 264 T CB -0.067 68.816 68.868 0.026 0.000 0.870 264 T HN 0.460 nan 8.240 nan 0.000 0.528 265 K N 0.687 121.046 120.400 -0.068 0.000 1.969 265 K HA -0.180 4.140 4.320 0.001 0.000 0.216 265 K C 1.808 178.255 176.600 -0.256 0.000 1.048 265 K CA 1.736 57.874 56.287 -0.247 0.000 0.948 265 K CB -0.339 31.864 32.500 -0.494 0.000 0.726 265 K HN 0.374 nan 8.250 nan 0.000 0.442 266 Y N 0.965 121.280 120.300 0.025 0.000 2.293 266 Y HA -0.092 4.458 4.550 0.001 0.000 0.291 266 Y C 2.168 178.087 175.900 0.031 0.000 1.137 266 Y CA 0.871 58.987 58.100 0.027 0.000 1.202 266 Y CB -0.280 38.201 38.460 0.036 0.000 0.990 266 Y HN 0.088 nan 8.280 nan 0.000 0.537 267 I N 0.258 120.937 120.570 0.182 0.000 2.127 267 I HA -0.325 3.845 4.170 0.001 0.000 0.241 267 I C 2.205 178.300 176.117 -0.037 0.000 1.075 267 I CA 1.721 63.092 61.300 0.118 0.000 1.334 267 I CB -0.388 37.700 38.000 0.147 0.000 1.040 267 I HN 0.263 nan 8.210 nan 0.000 0.405 268 E N 0.295 120.474 120.200 -0.034 0.000 2.085 268 E HA -0.273 4.077 4.350 0.001 0.000 0.194 268 E C 2.254 178.809 176.600 -0.076 0.000 0.994 268 E CA 1.199 57.559 56.400 -0.067 0.000 0.801 268 E CB -0.051 29.613 29.700 -0.060 0.000 0.743 268 E HN 0.520 nan 8.360 nan 0.000 0.453 269 Q N 0.013 119.781 119.800 -0.053 0.000 2.061 269 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 269 Q C 2.325 178.298 176.000 -0.045 0.000 0.984 269 Q CA 1.396 57.178 55.803 -0.036 0.000 0.846 269 Q CB -0.240 28.506 28.738 0.014 0.000 0.902 269 Q HN 0.261 nan 8.270 nan 0.000 0.421 270 A N 1.128 123.924 122.820 -0.040 0.000 1.883 270 A HA -0.196 4.124 4.320 0.001 0.000 0.217 270 A C 2.072 179.539 177.584 -0.196 0.000 1.186 270 A CA 1.332 53.322 52.037 -0.078 0.000 0.624 270 A CB -0.768 18.209 19.000 -0.038 0.000 0.822 270 A HN 0.324 nan 8.150 nan 0.000 0.444 271 I N -0.719 119.677 120.570 -0.290 0.000 2.264 271 I HA -0.278 3.893 4.170 0.001 0.000 0.248 271 I C 2.576 178.620 176.117 -0.121 0.000 1.111 271 I CA 1.804 62.970 61.300 -0.223 0.000 1.382 271 I CB -0.302 37.594 38.000 -0.173 0.000 1.060 271 I HN 0.519 nan 8.210 nan 0.000 0.418 272 E N 1.303 121.425 120.200 -0.129 0.000 2.047 272 E HA -0.216 4.134 4.350 0.001 0.000 0.191 272 E C 2.168 178.652 176.600 -0.194 0.000 0.987 272 E CA 1.049 57.358 56.400 -0.152 0.000 0.799 272 E CB 0.144 29.780 29.700 -0.106 0.000 0.752 272 E HN 0.424 nan 8.360 nan 0.000 0.449 273 K N 0.475 120.791 120.400 -0.141 0.000 2.074 273 K HA -0.185 4.136 4.320 0.001 0.000 0.209 273 K C 2.331 178.807 176.600 -0.208 0.000 1.048 273 K CA 1.240 57.447 56.287 -0.134 0.000 0.926 273 K CB -0.343 32.117 32.500 -0.067 0.000 0.713 273 K HN 0.206 nan 8.250 nan 0.000 0.444 274 L N 1.710 122.808 121.223 -0.208 0.000 2.079 274 L HA -0.219 4.122 4.340 0.001 0.000 0.210 274 L C 2.827 179.373 176.870 -0.539 0.000 1.081 274 L CA 1.594 56.280 54.840 -0.258 0.000 0.752 274 L CB -0.668 41.386 42.059 -0.009 0.000 0.896 274 L HN 0.346 nan 8.230 nan 0.000 0.433 275 S N -0.643 114.547 115.700 -0.850 0.000 2.419 275 S HA -0.202 4.268 4.470 0.001 0.000 0.233 275 S C 1.918 176.092 174.600 -0.710 0.000 1.016 275 S CA 0.997 58.310 58.200 -1.477 0.000 0.974 275 S CB -0.163 62.396 63.200 -1.069 0.000 0.786 275 S HN 0.265 nan 8.310 nan 0.000 0.492 276 K N 0.720 120.864 120.400 -0.426 0.000 2.296 276 K HA 0.239 4.560 4.320 0.001 0.000 0.200 276 K C 1.695 178.168 176.600 -0.211 0.000 1.048 276 K CA 0.567 56.699 56.287 -0.259 0.000 0.966 276 K CB 0.044 32.436 32.500 -0.181 0.000 0.754 276 K HN 0.298 nan 8.250 nan 0.000 0.466 277 R N -0.973 119.367 120.500 -0.267 0.000 2.652 277 R HA 0.093 4.433 4.340 0.001 0.000 0.372 277 R C 0.652 176.806 176.300 -0.243 0.000 1.104 277 R CA -0.032 55.931 56.100 -0.228 0.000 1.072 277 R CB 0.082 30.242 30.300 -0.232 0.000 1.367 277 R HN 0.240 nan 8.270 nan 0.000 0.577 278 H N 0.547 119.467 119.070 -0.250 0.000 2.352 278 H HA -0.119 4.437 4.556 0.001 0.000 0.299 278 H C 1.876 177.166 175.328 -0.063 0.000 1.097 278 H CA 2.323 58.320 56.048 -0.084 0.000 1.311 278 H CB 0.335 30.144 29.762 0.078 0.000 1.377 278 H HN 0.306 nan 8.280 nan 0.000 0.504 279 A N 0.300 123.098 122.820 -0.037 0.000 1.898 279 A HA -0.119 4.201 4.320 0.001 0.000 0.216 279 A C 2.230 179.734 177.584 -0.133 0.000 1.181 279 A CA 1.630 53.621 52.037 -0.076 0.000 0.620 279 A CB -0.316 18.680 19.000 -0.006 0.000 0.819 279 A HN 0.565 nan 8.150 nan 0.000 0.442 280 E N -0.628 119.510 120.200 -0.103 0.000 2.106 280 E HA -0.126 4.225 4.350 0.001 0.000 0.192 280 E C 1.846 178.387 176.600 -0.098 0.000 0.984 280 E CA 1.275 57.621 56.400 -0.090 0.000 0.806 280 E CB -0.341 29.338 29.700 -0.035 0.000 0.750 280 E HN 0.800 nan 8.360 nan 0.000 0.458 281 H N -0.139 118.725 119.070 -0.344 0.000 2.276 281 H HA -0.073 4.483 4.556 0.001 0.000 0.301 281 H C 2.021 176.899 175.328 -0.749 0.000 1.073 281 H CA 0.987 56.670 56.048 -0.608 0.000 1.311 281 H CB 0.035 29.328 29.762 -0.783 0.000 1.379 281 H HN 0.089 nan 8.280 nan 0.000 0.494 282 I N 1.437 121.689 120.570 -0.530 0.000 2.181 282 I HA -0.339 3.832 4.170 0.001 0.000 0.247 282 I C 2.461 178.511 176.117 -0.111 0.000 1.081 282 I CA 1.487 62.599 61.300 -0.313 0.000 1.340 282 I CB -0.803 37.010 38.000 -0.312 0.000 1.036 282 I HN 0.262 nan 8.210 nan 0.000 0.417 283 K N 0.583 120.895 120.400 -0.146 0.000 2.152 283 K HA -0.155 4.165 4.320 0.001 0.000 0.206 283 K C 1.827 178.388 176.600 -0.065 0.000 1.048 283 K CA 0.936 57.151 56.287 -0.120 0.000 0.933 283 K CB 0.153 32.518 32.500 -0.226 0.000 0.721 283 K HN 0.236 nan 8.250 nan 0.000 0.447 284 L N -0.962 120.231 121.223 -0.049 0.000 2.044 284 L HA -0.038 4.302 4.340 0.001 0.000 0.218 284 L C 1.026 178.092 176.870 0.328 0.000 1.133 284 L CA 0.757 55.717 54.840 0.200 0.000 1.742 284 L CB -1.055 41.112 42.059 0.180 0.000 1.442 284 L HN 0.261 nan 8.230 nan 0.000 0.839 285 Y N 0.562 120.891 120.300 0.049 0.000 4.808 285 Y HA -0.280 4.271 4.550 0.001 0.000 0.212 285 Y C 0.880 176.810 175.900 0.050 0.000 1.003 285 Y CA 0.344 58.467 58.100 0.038 0.000 1.871 285 Y CB -1.443 37.031 38.460 0.024 0.000 1.610 285 Y HN 0.690 nan 8.280 nan 0.000 0.556 286 G N -0.146 108.773 108.800 0.198 0.000 2.906 286 G HA2 0.103 4.064 3.960 0.001 0.000 0.686 286 G HA3 0.103 4.064 3.960 0.001 0.000 0.686 286 G C -0.345 174.618 174.900 0.105 0.000 1.170 286 G CA -0.588 44.584 45.100 0.119 0.000 0.775 286 G HN 0.801 nan 8.290 nan 0.000 0.630 287 S N 0.775 116.521 115.700 0.077 0.000 2.592 287 S HA 0.504 4.975 4.470 0.001 0.000 0.271 287 S C 0.723 175.319 174.600 -0.006 0.000 1.326 287 S CA 0.412 58.647 58.200 0.058 0.000 1.024 287 S CB 1.200 64.438 63.200 0.064 0.000 0.921 287 S HN 2.038 nan 8.310 nan 0.000 0.527 288 D N -0.463 119.948 120.400 0.018 0.000 2.755 288 D HA -0.231 4.409 4.640 0.001 0.000 0.228 288 D C 0.384 176.683 176.300 -0.001 0.000 1.172 288 D CA 0.923 54.931 54.000 0.014 0.000 0.630 288 D CB -1.713 39.105 40.800 0.030 0.000 1.040 288 D HN 0.546 nan 8.370 nan 0.000 0.418 289 N N 0.794 119.511 118.700 0.029 0.000 2.453 289 N HA -0.126 4.615 4.740 0.001 0.000 0.183 289 N C 1.062 176.615 175.510 0.072 0.000 1.041 289 N CA 1.364 54.446 53.050 0.053 0.000 0.900 289 N CB -0.061 38.478 38.487 0.087 0.000 0.961 289 N HN 0.562 nan 8.380 nan 0.000 0.443 290 D N -0.061 120.382 120.400 0.072 0.000 2.221 290 D HA -0.213 4.428 4.640 0.001 0.000 0.204 290 D C 1.346 177.696 176.300 0.082 0.000 0.982 290 D CA 1.094 55.141 54.000 0.077 0.000 0.857 290 D CB -0.706 40.137 40.800 0.073 0.000 0.934 290 D HN 0.496 nan 8.370 nan 0.000 0.475 291 M N -1.204 118.450 119.600 0.090 0.000 2.581 291 M HA 0.300 4.780 4.480 0.001 0.000 0.224 291 M C 0.804 177.171 176.300 0.111 0.000 1.171 291 M CA -0.136 55.229 55.300 0.109 0.000 0.993 291 M CB -0.026 32.661 32.600 0.145 0.000 1.685 291 M HN -0.104 nan 8.290 nan 0.000 0.479 302 M N 2.705 122.381 119.600 0.126 0.000 2.319 302 M HA -0.000 4.480 4.480 0.001 0.000 0.265 302 M C 1.877 178.340 176.300 0.271 0.000 1.068 302 M CA 2.099 57.504 55.300 0.175 0.000 1.118 302 M CB -1.315 31.355 32.600 0.117 0.000 1.395 302 M HN 0.920 nan 8.290 nan 0.000 0.435 303 T N -3.052 111.611 114.554 0.181 0.000 3.000 303 T HA 0.403 4.753 4.350 0.001 0.000 0.248 303 T C 0.805 175.515 174.700 0.016 0.000 1.034 303 T CA 0.108 62.297 62.100 0.148 0.000 1.060 303 T CB 0.009 68.925 68.868 0.079 0.000 0.983 303 T HN 0.202 nan 8.240 nan 0.000 0.482 304 A N 1.437 124.235 122.820 -0.037 0.000 2.331 304 A HA 0.646 4.966 4.320 0.001 0.000 0.283 304 A C -0.896 176.492 177.584 -0.327 0.000 1.142 304 A CA -0.674 51.284 52.037 -0.132 0.000 0.812 304 A CB 0.001 18.966 19.000 -0.059 0.000 1.074 304 A HN 0.551 nan 8.150 nan 0.000 0.497 305 F N 3.019 122.673 119.950 -0.494 0.000 2.444 305 F HA 0.591 5.118 4.527 0.001 0.000 0.342 305 F C 0.383 176.074 175.800 -0.182 0.000 1.121 305 F CA 0.184 57.925 58.000 -0.432 0.000 0.997 305 F CB 1.565 40.283 39.000 -0.470 0.000 1.130 305 F HN 0.711 nan 8.300 nan 0.000 0.454 306 S N 3.500 118.960 115.700 -0.400 0.000 2.618 306 S HA 0.887 5.357 4.470 0.001 0.000 0.277 306 S C -1.085 173.329 174.600 -0.309 0.000 1.138 306 S CA -0.322 57.782 58.200 -0.159 0.000 0.844 306 S CB 1.650 64.788 63.200 -0.103 0.000 1.127 306 S HN 1.013 nan 8.310 nan 0.000 0.474 307 S N -0.269 115.382 115.700 -0.083 0.000 2.579 307 S HA 0.981 5.451 4.470 0.001 0.000 0.272 307 S C -0.253 174.330 174.600 -0.028 0.000 1.141 307 S CA -0.411 57.747 58.200 -0.069 0.000 0.843 307 S CB 1.106 64.318 63.200 0.019 0.000 1.122 307 S HN 2.215 nan 8.310 nan 0.000 0.468 308 G N 0.156 108.940 108.800 -0.026 0.000 2.411 308 G HA2 0.485 4.445 3.960 0.001 0.000 0.295 308 G HA3 0.485 4.445 3.960 0.001 0.000 0.295 308 G C -1.371 173.520 174.900 -0.015 0.000 1.542 308 G CA -0.501 44.589 45.100 -0.018 0.000 0.814 308 G HN 1.028 nan 8.290 nan 0.000 0.557 309 V N 1.161 121.066 119.914 -0.014 0.000 2.843 309 V HA 0.415 4.535 4.120 0.001 0.000 0.305 309 V C 1.548 177.635 176.094 -0.012 0.000 1.065 309 V CA 0.881 63.172 62.300 -0.016 0.000 1.116 309 V CB 1.116 32.928 31.823 -0.020 0.000 0.968 309 V HN 2.526 nan 8.190 nan 0.000 0.487 310 A N 3.747 126.561 122.820 -0.010 0.000 1.999 310 A HA -0.203 4.117 4.320 0.001 0.000 0.261 310 A C 0.367 177.950 177.584 -0.002 0.000 1.316 310 A CA 1.008 53.044 52.037 -0.002 0.000 0.752 310 A CB -1.392 17.606 19.000 -0.003 0.000 1.166 310 A HN 0.848 nan 8.150 nan 0.000 0.311 311 N N -0.033 118.666 118.700 -0.001 0.000 2.653 311 N HA 0.253 4.994 4.740 0.001 0.000 0.261 311 N C 0.610 176.116 175.510 -0.007 0.000 1.216 311 N CA -0.548 52.497 53.050 -0.009 0.000 0.784 311 N CB 0.773 39.248 38.487 -0.020 0.000 1.327 311 N HN 0.505 nan 8.380 nan 0.000 0.539 312 R N 0.145 120.647 120.500 0.003 0.000 2.328 312 R HA 0.115 4.456 4.340 0.001 0.000 0.200 312 R C 1.362 177.663 176.300 0.001 0.000 0.983 312 R CA 0.640 56.749 56.100 0.015 0.000 1.062 312 R CB 0.297 30.614 30.300 0.030 0.000 0.956 312 R HN 0.365 nan 8.270 nan 0.000 0.479 313 G N 0.037 108.828 108.800 -0.015 0.000 2.833 313 G HA2 -0.052 3.909 3.960 0.001 0.000 0.210 313 G HA3 -0.052 3.909 3.960 0.001 0.000 0.210 313 G C 0.410 175.283 174.900 -0.045 0.000 1.139 313 G CA -0.200 44.887 45.100 -0.022 0.000 0.771 313 G HN 0.226 nan 8.290 nan 0.000 0.535 314 S N 0.215 115.877 115.700 -0.063 0.000 2.645 314 S HA 0.414 4.884 4.470 0.001 0.000 0.266 314 S C 1.283 175.792 174.600 -0.151 0.000 1.258 314 S CA -0.078 58.055 58.200 -0.112 0.000 0.990 314 S CB 1.763 64.897 63.200 -0.110 0.000 0.967 314 S HN -0.001 nan 8.310 nan 0.000 0.556 315 S N -0.012 115.523 115.700 -0.274 0.000 2.368 315 S HA 0.120 4.590 4.470 0.001 0.000 0.224 315 S C 0.651 175.117 174.600 -0.224 0.000 1.029 315 S CA 0.723 58.738 58.200 -0.308 0.000 0.988 315 S CB -0.317 62.485 63.200 -0.664 0.000 0.838 315 S HN 0.567 nan 8.310 nan 0.000 0.462 316 I N 1.188 121.606 120.570 -0.253 0.000 2.509 316 I HA 0.456 4.626 4.170 0.001 0.000 0.293 316 I C -0.127 175.984 176.117 -0.011 0.000 1.020 316 I CA -0.478 60.801 61.300 -0.034 0.000 1.088 316 I CB 1.769 39.786 38.000 0.027 0.000 1.267 316 I HN 0.078 nan 8.210 nan 0.000 0.430 317 R N 6.612 127.150 120.500 0.063 0.000 2.480 317 R HA 0.646 4.987 4.340 0.001 0.000 0.306 317 R C -1.444 174.901 176.300 0.075 0.000 0.958 317 R CA -0.561 55.564 56.100 0.042 0.000 0.861 317 R CB 1.660 31.977 30.300 0.028 0.000 1.171 317 R HN 0.599 nan 8.270 nan 0.000 0.445 318 I N 6.447 127.035 120.570 0.029 0.000 2.304 318 I HA 0.288 4.459 4.170 0.001 0.000 0.291 318 I C -2.013 174.073 176.117 -0.052 0.000 1.018 318 I CA -2.556 58.739 61.300 -0.008 0.000 1.260 318 I CB 1.611 39.602 38.000 -0.014 0.000 1.390 318 I HN 0.401 nan 8.210 nan 0.000 0.475 319 P HA 0.013 nan 4.420 nan 0.000 0.262 319 P C 0.699 177.949 177.300 -0.084 0.000 1.182 319 P CA 0.010 63.054 63.100 -0.094 0.000 0.761 319 P CB 0.521 32.107 31.700 -0.190 0.000 0.795 320 R N 2.504 122.980 120.500 -0.040 0.000 2.119 320 R HA -0.188 4.152 4.340 0.001 0.000 0.246 320 R C 1.758 178.026 176.300 -0.053 0.000 1.146 320 R CA 2.448 58.526 56.100 -0.036 0.000 0.962 320 R CB -0.544 29.747 30.300 -0.015 0.000 0.863 320 R HN 0.500 nan 8.270 nan 0.000 0.442 321 S N 0.085 115.755 115.700 -0.051 0.000 2.359 321 S HA -0.177 4.294 4.470 0.001 0.000 0.222 321 S C 2.083 176.608 174.600 -0.125 0.000 1.038 321 S CA 1.712 59.874 58.200 -0.062 0.000 1.051 321 S CB -0.679 62.505 63.200 -0.026 0.000 0.944 321 S HN 0.150 nan 8.310 nan 0.000 0.433 322 V N 2.562 122.368 119.914 -0.181 0.000 2.255 322 V HA -0.268 3.852 4.120 0.001 0.000 0.247 322 V C 2.852 178.845 176.094 -0.168 0.000 1.051 322 V CA 1.866 64.023 62.300 -0.239 0.000 1.018 322 V CB -1.507 30.121 31.823 -0.326 0.000 0.641 322 V HN 0.595 nan 8.190 nan 0.000 0.445 323 A N 0.231 122.982 122.820 -0.114 0.000 1.869 323 A HA -0.334 3.986 4.320 0.001 0.000 0.218 323 A C 2.471 180.021 177.584 -0.057 0.000 1.203 323 A CA 3.481 55.477 52.037 -0.068 0.000 0.638 323 A CB -1.036 17.934 19.000 -0.049 0.000 0.831 323 A HN 0.568 nan 8.150 nan 0.000 0.450 324 K N -0.302 120.063 120.400 -0.059 0.000 2.152 324 K HA -0.142 4.178 4.320 0.001 0.000 0.206 324 K C 1.709 178.281 176.600 -0.047 0.000 1.048 324 K CA 1.929 58.191 56.287 -0.041 0.000 0.933 324 K CB -0.676 31.804 32.500 -0.033 0.000 0.721 324 K HN 0.774 nan 8.250 nan 0.000 0.447 325 E N -2.104 118.030 120.200 -0.109 0.000 2.452 325 E HA 0.186 4.537 4.350 0.001 0.000 0.197 325 E C 1.085 177.642 176.600 -0.073 0.000 1.022 325 E CA 0.310 56.620 56.400 -0.149 0.000 0.890 325 E CB 0.440 29.919 29.700 -0.369 0.000 0.918 325 E HN 0.667 nan 8.360 nan 0.000 0.496 326 G N 1.243 110.019 108.800 -0.041 0.000 2.179 326 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 326 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 326 G C -0.161 174.874 174.900 0.226 0.000 0.977 326 G CA 0.920 46.081 45.100 0.103 0.000 0.641 326 G HN 0.324 nan 8.290 nan 0.000 0.533 327 Y N -3.475 116.844 120.300 0.031 0.000 2.656 327 Y HA 0.734 5.284 4.550 0.001 0.000 0.334 327 Y C 0.667 176.595 175.900 0.046 0.000 1.179 327 Y CA -0.583 57.546 58.100 0.049 0.000 1.050 327 Y CB 0.819 39.312 38.460 0.055 0.000 1.308 327 Y HN 1.505 nan 8.280 nan 0.000 0.456 328 G N 0.656 109.555 108.800 0.165 0.000 2.272 328 G HA2 0.284 4.244 3.960 0.001 0.000 0.068 328 G HA3 0.284 4.244 3.960 0.001 0.000 0.068 328 G C -1.681 173.352 174.900 0.222 0.000 1.073 328 G CA 0.023 45.200 45.100 0.128 0.000 1.154 328 G HN 1.522 nan 8.290 nan 0.000 0.429 329 Y N -0.582 119.778 120.300 0.100 0.000 2.689 329 Y HA 0.847 5.398 4.550 0.001 0.000 0.333 329 Y C -0.665 175.339 175.900 0.174 0.000 1.190 329 Y CA -1.880 56.274 58.100 0.089 0.000 1.063 329 Y CB 0.958 39.422 38.460 0.007 0.000 1.294 329 Y HN 1.132 nan 8.280 nan 0.000 0.466 330 F N -0.833 119.246 119.950 0.216 0.000 2.579 330 F HA 0.724 5.252 4.527 0.001 0.000 0.324 330 F C -0.749 175.229 175.800 0.297 0.000 1.058 330 F CA -1.342 56.737 58.000 0.132 0.000 0.944 330 F CB 2.105 41.169 39.000 0.106 0.000 1.245 330 F HN 0.675 nan 8.300 nan 0.000 0.477 331 E N 1.711 122.123 120.200 0.354 0.000 2.073 331 E HA 0.107 4.458 4.350 0.001 0.000 0.269 331 E C -1.537 175.207 176.600 0.240 0.000 0.917 331 E CA -0.682 55.866 56.400 0.247 0.000 0.757 331 E CB 0.701 30.529 29.700 0.213 0.000 1.111 331 E HN 0.674 nan 8.360 nan 0.000 0.410 332 D N 4.373 124.919 120.400 0.243 0.000 2.352 332 D HA 0.053 4.694 4.640 0.001 0.000 0.245 332 D C 0.406 176.708 176.300 0.003 0.000 1.224 332 D CA -0.075 54.062 54.000 0.230 0.000 0.879 332 D CB 0.610 41.640 40.800 0.384 0.000 1.057 332 D HN 0.500 nan 8.370 nan 0.000 0.491 333 R N 3.196 123.613 120.500 -0.138 0.000 2.334 333 R HA 0.151 4.491 4.340 0.001 0.000 0.220 333 R C 1.462 177.663 176.300 -0.165 0.000 0.917 333 R CA -0.089 55.715 56.100 -0.493 0.000 1.073 333 R CB 0.523 30.488 30.300 -0.557 0.000 1.056 333 R HN 0.311 nan 8.270 nan 0.000 0.506 334 R N 0.971 121.502 120.500 0.051 0.000 2.093 334 R HA 0.048 4.389 4.340 0.001 0.000 0.224 334 R C -1.578 174.828 176.300 0.176 0.000 1.101 334 R CA 0.195 56.421 56.100 0.209 0.000 0.979 334 R CB -1.188 29.377 30.300 0.441 0.000 0.877 334 R HN 0.148 nan 8.270 nan 0.000 0.441 335 P HA 0.037 nan 4.420 nan 0.000 0.271 335 P C -0.908 176.354 177.300 -0.063 0.000 1.216 335 P CA 0.241 63.141 63.100 -0.332 0.000 0.776 335 P CB 1.044 32.343 31.700 -0.669 0.000 0.881 336 A N 2.308 125.117 122.820 -0.018 0.000 2.304 336 A HA 0.273 4.593 4.320 0.001 0.000 0.271 336 A C 1.929 179.510 177.584 -0.004 0.000 1.091 336 A CA 0.173 52.223 52.037 0.022 0.000 0.812 336 A CB -0.128 18.892 19.000 0.033 0.000 1.056 336 A HN 0.511 nan 8.150 nan 0.000 0.489 337 S N 0.693 116.417 115.700 0.039 0.000 2.407 337 S HA -0.216 4.255 4.470 0.001 0.000 0.235 337 S C 1.368 176.010 174.600 0.071 0.000 1.036 337 S CA 2.103 60.352 58.200 0.082 0.000 1.013 337 S CB -0.662 62.635 63.200 0.162 0.000 0.820 337 S HN 0.921 nan 8.310 nan 0.000 0.476 338 N N 0.742 119.467 118.700 0.042 0.000 2.370 338 N HA 0.091 4.831 4.740 0.001 0.000 0.198 338 N C 0.150 175.617 175.510 -0.072 0.000 1.156 338 N CA -0.277 52.773 53.050 -0.000 0.000 0.839 338 N CB -0.743 37.773 38.487 0.048 0.000 0.989 338 N HN 0.356 nan 8.380 nan 0.000 0.468 339 I N 1.529 122.036 120.570 -0.104 0.000 2.892 339 I HA 0.034 4.205 4.170 0.001 0.000 0.287 339 I C -0.009 176.015 176.117 -0.156 0.000 1.205 339 I CA -0.930 60.314 61.300 -0.093 0.000 1.409 339 I CB 0.387 38.299 38.000 -0.147 0.000 1.367 339 I HN 0.085 nan 8.210 nan 0.000 0.597 340 D N 8.817 129.222 120.400 0.009 0.000 2.339 340 D HA 0.227 4.867 4.640 0.001 0.000 0.241 340 D C -1.736 174.555 176.300 -0.016 0.000 1.183 340 D CA -2.176 51.878 54.000 0.090 0.000 0.859 340 D CB 1.366 42.413 40.800 0.412 0.000 1.067 340 D HN 0.290 nan 8.370 nan 0.000 0.484 341 P HA -0.231 nan 4.420 nan 0.000 0.216 341 P C 1.019 178.273 177.300 -0.077 0.000 1.150 341 P CA 1.164 64.080 63.100 -0.307 0.000 0.843 341 P CB 0.081 31.455 31.700 -0.543 0.000 0.787 342 Y N 0.035 120.452 120.300 0.195 0.000 2.128 342 Y HA -0.162 4.389 4.550 0.001 0.000 0.284 342 Y C 2.806 178.825 175.900 0.198 0.000 1.154 342 Y CA 0.725 58.980 58.100 0.258 0.000 1.149 342 Y CB -1.744 36.925 38.460 0.348 0.000 0.976 342 Y HN -0.144 nan 8.280 nan 0.000 0.505 343 L N -1.493 119.948 121.223 0.364 0.000 2.027 343 L HA -0.192 4.148 4.340 0.001 0.000 0.206 343 L C 2.369 179.316 176.870 0.128 0.000 1.074 343 L CA 0.968 55.955 54.840 0.245 0.000 0.745 343 L CB -0.882 41.358 42.059 0.302 0.000 0.898 343 L HN 0.082 nan 8.230 nan 0.000 0.433 344 V N 0.152 120.102 119.914 0.060 0.000 2.237 344 V HA -0.292 3.829 4.120 0.001 0.000 0.245 344 V C 2.791 178.840 176.094 -0.076 0.000 1.046 344 V CA 2.502 64.786 62.300 -0.027 0.000 1.007 344 V CB -0.776 30.922 31.823 -0.208 0.000 0.638 344 V HN 0.679 nan 8.190 nan 0.000 0.445 345 T N -1.666 112.770 114.554 -0.196 0.000 2.788 345 T HA -0.096 4.254 4.350 0.001 0.000 0.268 345 T C 1.933 176.682 174.700 0.081 0.000 1.044 345 T CA 1.496 63.343 62.100 -0.422 0.000 1.139 345 T CB -0.952 67.440 68.868 -0.793 0.000 0.867 345 T HN 0.487 nan 8.240 nan 0.000 0.454 346 G N 1.604 110.464 108.800 0.100 0.000 2.587 346 G HA2 -0.158 3.802 3.960 0.001 0.000 0.217 346 G HA3 -0.158 3.802 3.960 0.001 0.000 0.217 346 G C 1.478 176.337 174.900 -0.069 0.000 1.240 346 G CA 0.826 45.875 45.100 -0.084 0.000 0.794 346 G HN 0.540 nan 8.290 nan 0.000 0.580 347 I N 0.200 120.750 120.570 -0.033 0.000 2.454 347 I HA -0.116 4.054 4.170 0.001 0.000 0.254 347 I C 2.648 178.771 176.117 0.010 0.000 1.156 347 I CA 1.275 62.538 61.300 -0.061 0.000 1.433 347 I CB 0.020 37.905 38.000 -0.191 0.000 1.082 347 I HN 0.312 nan 8.210 nan 0.000 0.432 348 M N 0.024 119.672 119.600 0.080 0.000 2.086 348 M HA -0.268 4.212 4.480 0.001 0.000 0.261 348 M C 2.522 179.016 176.300 0.323 0.000 1.067 348 M CA 2.126 57.618 55.300 0.320 0.000 1.116 348 M CB -0.710 32.154 32.600 0.440 0.000 1.348 348 M HN 0.462 nan 8.290 nan 0.000 0.407 349 C N 0.545 120.008 119.300 0.271 0.000 2.432 349 C HA -0.170 4.290 4.460 0.001 0.000 0.277 349 C C 2.658 177.635 174.990 -0.021 0.000 1.249 349 C CA 1.810 60.915 59.018 0.145 0.000 1.725 349 C CB -1.309 26.467 27.740 0.060 0.000 2.028 349 C HN 0.801 nan 8.230 nan 0.000 0.477 350 E N 0.154 120.349 120.200 -0.008 0.000 2.086 350 E HA -0.308 4.043 4.350 0.001 0.000 0.200 350 E C 1.988 178.611 176.600 0.038 0.000 1.012 350 E CA 2.639 59.043 56.400 0.007 0.000 0.812 350 E CB -0.389 29.323 29.700 0.020 0.000 0.743 350 E HN 0.802 nan 8.360 nan 0.000 0.453 351 T N -2.376 112.248 114.554 0.117 0.000 3.051 351 T HA 0.094 4.445 4.350 0.001 0.000 0.255 351 T C 1.800 176.546 174.700 0.078 0.000 1.085 351 T CA 0.663 62.828 62.100 0.108 0.000 1.109 351 T CB 0.294 69.259 68.868 0.163 0.000 0.921 351 T HN 0.074 nan 8.240 nan 0.000 0.488 352 V N 0.356 120.337 119.914 0.111 0.000 2.599 352 V HA 0.053 4.174 4.120 0.001 0.000 0.245 352 V C 2.706 178.810 176.094 0.018 0.000 1.046 352 V CA 1.106 63.470 62.300 0.107 0.000 1.065 352 V CB -0.226 31.733 31.823 0.226 0.000 0.703 352 V HN 0.645 nan 8.190 nan 0.000 0.464 353 C N -0.403 118.830 119.300 -0.112 0.000 2.611 353 C HA 0.637 5.097 4.460 0.001 0.000 0.282 353 C C 1.177 176.007 174.990 -0.266 0.000 1.321 353 C CA 0.248 59.078 59.018 -0.314 0.000 1.747 353 C CB -0.414 26.879 27.740 -0.746 0.000 2.124 353 C HN 0.730 nan 8.230 nan 0.000 0.531 354 G N 0.245 108.946 108.800 -0.164 0.000 2.653 354 G HA2 0.464 4.424 3.960 0.001 0.000 0.656 354 G HA3 0.464 4.424 3.960 0.001 0.000 0.656 354 G C -0.528 174.477 174.900 0.176 0.000 1.419 354 G CA -0.418 44.730 45.100 0.080 0.000 0.862 354 G HN 0.606 nan 8.290 nan 0.000 0.639 355 A N 0.993 123.881 122.820 0.113 0.000 2.387 355 A HA 0.788 5.108 4.320 0.001 0.000 0.251 355 A C 0.589 178.239 177.584 0.110 0.000 1.113 355 A CA 0.458 52.552 52.037 0.096 0.000 0.794 355 A CB 0.226 19.256 19.000 0.051 0.000 1.069 355 A HN 1.421 nan 8.150 nan 0.000 0.506 356 I N -0.725 119.885 120.570 0.066 0.000 2.722 356 I HA 0.223 4.394 4.170 0.001 0.000 0.295 356 I C 0.243 176.372 176.117 0.020 0.000 1.161 356 I CA -0.604 60.718 61.300 0.036 0.000 1.032 356 I CB 2.345 40.359 38.000 0.023 0.000 1.244 356 I HN 0.894 nan 8.210 nan 0.000 0.421 357 D N 2.682 123.089 120.400 0.012 0.000 2.317 357 D HA -0.152 4.489 4.640 0.001 0.000 0.211 357 D C 1.123 177.429 176.300 0.009 0.000 0.966 357 D CA 0.917 54.922 54.000 0.010 0.000 0.876 357 D CB -0.056 40.748 40.800 0.007 0.000 0.927 357 D HN 0.568 nan 8.370 nan 0.000 0.519 358 N N 1.162 119.866 118.700 0.006 0.000 2.409 358 N HA -0.022 4.718 4.740 0.001 0.000 0.179 358 N C -0.327 175.188 175.510 0.008 0.000 1.032 358 N CA 0.717 53.771 53.050 0.007 0.000 0.898 358 N CB 0.314 38.800 38.487 -0.001 0.000 0.971 358 N HN 0.272 nan 8.380 nan 0.000 0.441 359 A N -0.812 122.011 122.820 0.006 0.000 2.566 359 A HA 0.439 4.759 4.320 0.001 0.000 0.297 359 A C -1.973 175.613 177.584 0.004 0.000 1.059 359 A CA -0.770 51.269 52.037 0.004 0.000 0.691 359 A CB 1.248 20.240 19.000 -0.013 0.000 1.282 359 A HN 0.161 nan 8.150 nan 0.000 0.401 360 D N 2.790 123.192 120.400 0.003 0.000 2.469 360 D HA 0.391 5.031 4.640 0.001 0.000 0.251 360 D C 0.892 177.185 176.300 -0.011 0.000 1.173 360 D CA -0.535 53.463 54.000 -0.004 0.000 0.882 360 D CB 0.873 41.670 40.800 -0.004 0.000 1.129 360 D HN 0.270 nan 8.370 nan 0.000 0.549 361 M N 1.536 121.125 119.600 -0.019 0.000 2.065 361 M HA -0.141 4.339 4.480 0.001 0.000 0.259 361 M C 2.157 178.430 176.300 -0.045 0.000 1.069 361 M CA 1.518 56.804 55.300 -0.024 0.000 1.110 361 M CB -1.514 31.069 32.600 -0.029 0.000 1.328 361 M HN 0.556 nan 8.290 nan 0.000 0.405 362 T N -0.261 114.245 114.554 -0.081 0.000 2.833 362 T HA -0.154 4.196 4.350 0.001 0.000 0.269 362 T C 1.866 176.480 174.700 -0.143 0.000 1.054 362 T CA 1.418 63.414 62.100 -0.174 0.000 1.135 362 T CB 0.026 68.795 68.868 -0.165 0.000 0.869 362 T HN 0.373 nan 8.240 nan 0.000 0.466 363 K N 0.442 120.810 120.400 -0.055 0.000 2.097 363 K HA -0.023 4.297 4.320 0.001 0.000 0.205 363 K C 1.186 177.813 176.600 0.046 0.000 1.050 363 K CA 0.856 57.139 56.287 -0.008 0.000 0.938 363 K CB -0.187 32.312 32.500 -0.002 0.000 0.718 363 K HN 0.362 nan 8.250 nan 0.000 0.442 364 E N 0.767 120.986 120.200 0.031 0.000 2.126 364 E HA -0.116 4.234 4.350 0.001 0.000 0.261 364 E C -1.336 175.328 176.600 0.107 0.000 1.180 364 E CA 0.503 56.906 56.400 0.005 0.000 1.055 364 E CB -0.592 29.078 29.700 -0.050 0.000 1.088 364 E HN 0.029 nan 8.360 nan 0.000 0.444 365 F N 2.506 122.347 119.950 -0.181 0.000 3.181 365 F HA 0.125 4.652 4.527 0.001 0.000 0.418 365 F C -0.636 175.108 175.800 -0.094 0.000 1.117 365 F CA -0.590 57.327 58.000 -0.139 0.000 1.255 365 F CB 0.335 39.283 39.000 -0.088 0.000 2.615 365 F HN 0.340 nan 8.300 nan 0.000 0.640 366 E N 0.000 120.149 120.200 -0.085 0.000 2.725 366 E HA 0.000 4.350 4.350 0.001 0.000 0.291 366 E CA 0.000 56.340 56.400 -0.100 0.000 0.976 366 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440