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 3blw_1_C DATA FIRST_RESID 7 DATA SEQUENCE ERTLPKKYGG RFTVTLIPGD GVGKEITDSV RTIFEAENIP IDWETINIXX DATA SEQUENCE XXXKEGVYEA VESLKRNKIG LKGLWHTPAD QTGHGSLNVA LRKQLDIYAN DATA SEQUENCE VALFKSLKGV KTRIPDIDLI VIRENTEGEF SGLEHESVPG VVESLKVMTR DATA SEQUENCE PKTERIARFA FDFAKKYNRK SVTAVHKANI MKLGDGLFRN IITEIGQKEY DATA SEQUENCE PDIDVSSIIV DNASMQAVAK PHQFDVLVTP SMYGTILGNI GAALIGGPGL DATA SEQUENCE VAGANFGRDY AVFEPGSRHV GLDIKGQNVA NPTAMILSST LMLNHLGLNE DATA SEQUENCE YATRISKAVH ETIAEGKHTT RDIGGSSSTT DFTNEIINKL STM 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.612 176.600 0.020 0.000 1.382 7 E CA 0.000 56.411 56.400 0.018 0.000 0.976 7 E CB 0.000 29.707 29.700 0.013 0.000 0.812 8 R N -0.175 120.342 120.500 0.027 0.000 2.404 8 R HA 0.137 4.483 4.340 0.010 0.000 0.236 8 R C 1.104 177.431 176.300 0.045 0.000 1.044 8 R CA 0.966 57.087 56.100 0.034 0.000 1.133 8 R CB -0.529 29.795 30.300 0.041 0.000 1.142 8 R HN 0.065 nan 8.270 nan 0.000 0.512 9 T N -3.172 111.406 114.554 0.041 0.000 3.058 9 T HA 0.291 4.647 4.350 0.010 0.000 0.278 9 T C 0.226 174.961 174.700 0.058 0.000 0.974 9 T CA -0.515 61.613 62.100 0.047 0.000 0.893 9 T CB 0.110 68.995 68.868 0.028 0.000 1.138 9 T HN 0.080 nan 8.240 nan 0.000 0.529 10 L N 1.214 122.471 121.223 0.057 0.000 2.567 10 L HA 0.626 4.971 4.340 0.010 0.000 0.238 10 L C -2.469 174.464 176.870 0.105 0.000 1.168 10 L CA -2.571 52.316 54.840 0.078 0.000 0.817 10 L CB -0.309 41.788 42.059 0.063 0.000 1.409 10 L HN -0.140 nan 8.230 nan 0.000 0.502 11 P HA 0.141 nan 4.420 nan 0.000 0.281 11 P C -1.097 176.287 177.300 0.140 0.000 1.252 11 P CA -0.640 62.575 63.100 0.192 0.000 0.778 11 P CB 0.577 32.439 31.700 0.271 0.000 0.895 12 K N 3.072 123.515 120.400 0.072 0.000 2.472 12 K HA -0.077 4.249 4.320 0.010 0.000 0.269 12 K C -0.049 176.475 176.600 -0.128 0.000 1.056 12 K CA 1.228 57.472 56.287 -0.072 0.000 1.158 12 K CB -0.396 32.098 32.500 -0.010 0.000 0.821 12 K HN 0.344 nan 8.250 nan 0.000 0.486 13 K N 3.946 124.096 120.400 -0.418 0.000 2.571 13 K HA 0.256 4.582 4.320 0.010 0.000 0.252 13 K C -1.793 174.473 176.600 -0.558 0.000 0.956 13 K CA -0.584 55.429 56.287 -0.457 0.000 0.822 13 K CB 0.705 32.910 32.500 -0.491 0.000 1.286 13 K HN 0.526 nan 8.250 nan 0.000 0.439 14 Y N 1.373 121.587 120.300 -0.144 0.000 2.346 14 Y HA 0.307 4.863 4.550 0.010 0.000 0.332 14 Y C 0.704 176.534 175.900 -0.116 0.000 0.985 14 Y CA -0.703 57.337 58.100 -0.100 0.000 1.112 14 Y CB 2.473 40.897 38.460 -0.060 0.000 1.170 14 Y HN 0.905 nan 8.280 nan 0.000 0.447 15 G N 2.360 111.200 108.800 0.066 0.000 2.266 15 G HA2 -0.025 3.941 3.960 0.010 0.000 0.269 15 G HA3 -0.025 3.941 3.960 0.010 0.000 0.269 15 G C 1.079 175.942 174.900 -0.063 0.000 0.863 15 G CA 1.065 46.162 45.100 -0.006 0.000 1.268 15 G HN 1.689 nan 8.290 nan 0.000 0.426 16 G N -0.296 108.418 108.800 -0.143 0.000 2.184 16 G HA2 -0.304 3.662 3.960 0.010 0.000 0.264 16 G HA3 -0.304 3.662 3.960 0.010 0.000 0.264 16 G C 0.496 175.235 174.900 -0.268 0.000 0.975 16 G CA 0.787 45.767 45.100 -0.198 0.000 0.642 16 G HN 1.093 nan 8.290 nan 0.000 0.536 17 R N -0.152 120.208 120.500 -0.234 0.000 2.337 17 R HA 0.524 4.870 4.340 0.010 0.000 0.319 17 R C -0.458 175.718 176.300 -0.206 0.000 0.954 17 R CA -0.707 55.288 56.100 -0.175 0.000 0.840 17 R CB 0.693 30.957 30.300 -0.060 0.000 1.164 17 R HN 0.109 nan 8.270 nan 0.000 0.472 18 F N 0.847 120.743 119.950 -0.090 0.000 2.459 18 F HA 0.094 4.627 4.527 0.010 0.000 0.346 18 F C 1.249 176.995 175.800 -0.090 0.000 1.128 18 F CA 0.494 58.439 58.000 -0.091 0.000 1.268 18 F CB 0.917 39.862 39.000 -0.092 0.000 1.161 18 F HN 0.230 nan 8.300 nan 0.000 0.583 19 T N 3.058 117.694 114.554 0.137 0.000 2.893 19 T HA 0.445 4.801 4.350 0.010 0.000 0.324 19 T C -0.375 174.389 174.700 0.108 0.000 1.082 19 T CA -0.474 61.679 62.100 0.088 0.000 0.983 19 T CB 0.526 69.452 68.868 0.097 0.000 1.005 19 T HN 0.219 nan 8.240 nan 0.000 0.475 20 V N 3.415 123.381 119.914 0.085 0.000 2.617 20 V HA 0.390 4.516 4.120 0.010 0.000 0.298 20 V C 0.806 177.043 176.094 0.239 0.000 1.048 20 V CA -0.614 61.779 62.300 0.154 0.000 0.964 20 V CB 1.867 33.779 31.823 0.147 0.000 1.004 20 V HN 0.797 nan 8.190 nan 0.000 0.466 21 T N 5.244 119.917 114.554 0.198 0.000 2.869 21 T HA 0.462 4.818 4.350 0.010 0.000 0.295 21 T C -0.540 174.257 174.700 0.161 0.000 0.987 21 T CA -0.010 62.185 62.100 0.157 0.000 1.109 21 T CB 0.746 69.658 68.868 0.074 0.000 0.932 21 T HN 0.344 nan 8.240 nan 0.000 0.518 22 L N 4.912 126.196 121.223 0.103 0.000 2.343 22 L HA 0.597 4.943 4.340 0.010 0.000 0.278 22 L C -1.114 175.691 176.870 -0.109 0.000 0.996 22 L CA -0.322 54.483 54.840 -0.057 0.000 0.831 22 L CB 0.929 42.885 42.059 -0.172 0.000 1.232 22 L HN 0.635 nan 8.230 nan 0.000 0.413 23 I N 7.963 128.423 120.570 -0.184 0.000 2.502 23 I HA 0.297 4.473 4.170 0.010 0.000 0.276 23 I C -1.710 174.213 176.117 -0.325 0.000 1.057 23 I CA -1.550 59.611 61.300 -0.232 0.000 1.163 23 I CB 1.543 39.347 38.000 -0.327 0.000 1.288 23 I HN 0.475 nan 8.210 nan 0.000 0.479 24 P HA -0.070 nan 4.420 nan 0.000 0.214 24 P C 0.908 178.040 177.300 -0.280 0.000 1.163 24 P CA 1.268 64.222 63.100 -0.242 0.000 0.883 24 P CB 0.222 31.823 31.700 -0.164 0.000 0.788 25 G N -0.646 107.992 108.800 -0.270 0.000 2.693 25 G HA2 -0.151 3.815 3.960 0.010 0.000 0.226 25 G HA3 -0.151 3.815 3.960 0.010 0.000 0.226 25 G C -0.980 173.874 174.900 -0.076 0.000 1.354 25 G CA -0.292 44.607 45.100 -0.334 0.000 0.873 25 G HN 0.150 nan 8.290 nan 0.000 0.562 26 D N 0.867 121.286 120.400 0.032 0.000 2.387 26 D HA 0.572 5.218 4.640 0.010 0.000 0.251 26 D C 1.309 177.628 176.300 0.032 0.000 1.141 26 D CA 1.382 55.437 54.000 0.092 0.000 0.987 26 D CB 0.569 41.492 40.800 0.205 0.000 1.116 26 D HN 1.861 nan 8.370 nan 0.000 0.491 27 G N -0.422 108.393 108.800 0.024 0.000 2.564 27 G HA2 -0.290 3.676 3.960 0.010 0.000 0.273 27 G HA3 -0.290 3.676 3.960 0.010 0.000 0.273 27 G C 1.082 175.973 174.900 -0.015 0.000 1.242 27 G CA 0.615 45.719 45.100 0.006 0.000 0.951 27 G HN 0.930 nan 8.290 nan 0.000 0.564 28 V N 0.013 119.917 119.914 -0.017 0.000 3.330 28 V HA 0.244 4.370 4.120 0.010 0.000 0.273 28 V C 2.625 178.687 176.094 -0.052 0.000 1.179 28 V CA 2.218 64.499 62.300 -0.031 0.000 1.174 28 V CB -1.314 30.492 31.823 -0.028 0.000 0.794 28 V HN 2.106 nan 8.190 nan 0.000 0.527 29 G N 1.358 110.121 108.800 -0.062 0.000 2.586 29 G HA2 -0.440 3.526 3.960 0.010 0.000 0.218 29 G HA3 -0.440 3.526 3.960 0.010 0.000 0.218 29 G C 1.427 176.258 174.900 -0.115 0.000 1.216 29 G CA 1.432 46.469 45.100 -0.105 0.000 0.786 29 G HN 0.631 nan 8.290 nan 0.000 0.583 30 K N 1.215 121.560 120.400 -0.091 0.000 2.113 30 K HA -0.136 4.190 4.320 0.010 0.000 0.208 30 K C 2.381 178.925 176.600 -0.093 0.000 1.047 30 K CA 2.160 58.392 56.287 -0.092 0.000 0.928 30 K CB -0.390 32.075 32.500 -0.059 0.000 0.716 30 K HN 0.591 nan 8.250 nan 0.000 0.446 31 E N -0.100 120.057 120.200 -0.072 0.000 2.051 31 E HA -0.093 4.263 4.350 0.010 0.000 0.189 31 E C 2.208 178.764 176.600 -0.074 0.000 0.979 31 E CA 1.128 57.491 56.400 -0.061 0.000 0.803 31 E CB -0.261 29.416 29.700 -0.039 0.000 0.761 31 E HN 0.305 nan 8.360 nan 0.000 0.451 32 I N 1.862 122.384 120.570 -0.080 0.000 2.454 32 I HA -0.221 3.955 4.170 0.010 0.000 0.254 32 I C 1.828 177.863 176.117 -0.136 0.000 1.156 32 I CA 1.173 62.422 61.300 -0.084 0.000 1.433 32 I CB -0.077 37.877 38.000 -0.076 0.000 1.082 32 I HN 0.185 nan 8.210 nan 0.000 0.432 33 T N -0.864 113.580 114.554 -0.183 0.000 2.809 33 T HA -0.125 4.231 4.350 0.010 0.000 0.260 33 T C 1.505 176.028 174.700 -0.296 0.000 1.039 33 T CA 1.070 63.001 62.100 -0.283 0.000 1.141 33 T CB -0.426 68.250 68.868 -0.320 0.000 0.869 33 T HN 0.246 nan 8.240 nan 0.000 0.437 34 D N 1.478 121.751 120.400 -0.212 0.000 2.133 34 D HA -0.149 4.497 4.640 0.010 0.000 0.192 34 D C 2.349 178.577 176.300 -0.121 0.000 1.001 34 D CA 1.618 55.522 54.000 -0.160 0.000 0.844 34 D CB -0.725 40.017 40.800 -0.098 0.000 0.944 34 D HN 0.401 nan 8.370 nan 0.000 0.447 35 S N -0.054 115.590 115.700 -0.092 0.000 2.372 35 S HA -0.207 4.268 4.470 0.010 0.000 0.227 35 S C 2.155 176.712 174.600 -0.073 0.000 1.044 35 S CA 1.870 60.040 58.200 -0.050 0.000 1.050 35 S CB -0.469 62.723 63.200 -0.013 0.000 0.901 35 S HN 0.118 nan 8.310 nan 0.000 0.447 36 V N 2.671 122.486 119.914 -0.165 0.000 2.295 36 V HA -0.144 3.982 4.120 0.010 0.000 0.246 36 V C 2.855 178.812 176.094 -0.227 0.000 1.049 36 V CA 2.098 64.240 62.300 -0.264 0.000 1.024 36 V CB -0.863 30.684 31.823 -0.460 0.000 0.648 36 V HN 0.471 nan 8.190 nan 0.000 0.447 37 R N 0.077 120.438 120.500 -0.232 0.000 2.112 37 R HA -0.208 4.138 4.340 0.010 0.000 0.242 37 R C 2.373 178.772 176.300 0.165 0.000 1.137 37 R CA 2.246 58.355 56.100 0.014 0.000 0.944 37 R CB -1.232 29.017 30.300 -0.084 0.000 0.857 37 R HN 0.525 nan 8.270 nan 0.000 0.435 38 T N 1.769 116.366 114.554 0.071 0.000 2.684 38 T HA -0.116 4.240 4.350 0.010 0.000 0.267 38 T C 1.973 176.750 174.700 0.127 0.000 1.036 38 T CA 1.468 63.620 62.100 0.087 0.000 1.148 38 T CB -0.227 68.664 68.868 0.038 0.000 0.863 38 T HN 0.215 nan 8.240 nan 0.000 0.436 39 I N -0.157 120.495 120.570 0.135 0.000 2.454 39 I HA -0.106 4.069 4.170 0.010 0.000 0.254 39 I C 1.996 178.305 176.117 0.320 0.000 1.156 39 I CA 1.074 62.483 61.300 0.181 0.000 1.433 39 I CB -0.390 37.712 38.000 0.170 0.000 1.082 39 I HN 0.133 nan 8.210 nan 0.000 0.432 40 F N 1.728 121.730 119.950 0.087 0.000 2.149 40 F HA -0.135 4.398 4.527 0.010 0.000 0.294 40 F C 2.631 178.454 175.800 0.038 0.000 1.095 40 F CA 1.511 59.557 58.000 0.077 0.000 1.276 40 F CB -0.639 38.484 39.000 0.205 0.000 1.023 40 F HN 0.189 nan 8.300 nan 0.000 0.480 41 E N -0.154 120.200 120.200 0.256 0.000 2.208 41 E HA -0.038 4.318 4.350 0.010 0.000 0.193 41 E C 1.986 178.640 176.600 0.090 0.000 0.988 41 E CA 0.979 57.460 56.400 0.135 0.000 0.828 41 E CB -0.473 29.311 29.700 0.139 0.000 0.763 41 E HN 0.189 nan 8.360 nan 0.000 0.478 42 A N 0.950 123.832 122.820 0.102 0.000 2.119 42 A HA -0.099 4.227 4.320 0.010 0.000 0.217 42 A C 1.899 179.524 177.584 0.068 0.000 1.153 42 A CA 1.308 53.389 52.037 0.073 0.000 0.692 42 A CB -0.218 18.822 19.000 0.067 0.000 0.799 42 A HN 0.238 nan 8.150 nan 0.000 0.458 43 E N -0.686 119.559 120.200 0.074 0.000 2.498 43 E HA 0.092 4.448 4.350 0.010 0.000 0.203 43 E C 0.143 176.796 176.600 0.089 0.000 1.013 43 E CA -0.091 56.364 56.400 0.092 0.000 0.927 43 E CB -0.348 29.412 29.700 0.101 0.000 1.012 43 E HN 0.382 nan 8.360 nan 0.000 0.482 44 N N 0.750 119.466 118.700 0.028 0.000 2.699 44 N HA -0.212 4.534 4.740 0.010 0.000 0.256 44 N C -1.111 174.334 175.510 -0.109 0.000 0.993 44 N CA 0.536 53.581 53.050 -0.008 0.000 0.759 44 N CB -1.088 37.418 38.487 0.032 0.000 0.906 44 N HN 0.323 nan 8.380 nan 0.000 0.541 45 I N 1.041 121.402 120.570 -0.348 0.000 2.471 45 I HA 0.112 4.288 4.170 0.010 0.000 0.286 45 I C -1.051 174.813 176.117 -0.421 0.000 1.079 45 I CA -1.617 59.239 61.300 -0.741 0.000 1.398 45 I CB 0.871 38.129 38.000 -1.237 0.000 1.403 45 I HN 0.118 nan 8.210 nan 0.000 0.530 46 P HA 0.027 nan 4.420 nan 0.000 0.286 46 P C -0.361 176.867 177.300 -0.121 0.000 1.577 46 P CA 0.503 63.517 63.100 -0.144 0.000 0.805 46 P CB -0.261 31.403 31.700 -0.060 0.000 1.706 47 I N -0.191 120.241 120.570 -0.231 0.000 2.530 47 I HA 0.471 4.647 4.170 0.010 0.000 0.297 47 I C -1.407 174.463 176.117 -0.412 0.000 1.011 47 I CA -0.917 60.227 61.300 -0.259 0.000 1.107 47 I CB 2.654 40.459 38.000 -0.324 0.000 1.285 47 I HN -0.270 nan 8.210 nan 0.000 0.436 48 D N 6.859 127.073 120.400 -0.309 0.000 2.308 48 D HA 0.306 4.952 4.640 0.010 0.000 0.242 48 D C -1.161 175.001 176.300 -0.230 0.000 1.059 48 D CA 0.318 54.163 54.000 -0.258 0.000 0.830 48 D CB 0.874 41.637 40.800 -0.062 0.000 1.161 48 D HN 0.432 nan 8.370 nan 0.000 0.494 49 W N 1.289 122.630 121.300 0.069 0.000 2.304 49 W HA 0.203 4.869 4.660 0.010 0.000 0.313 49 W C 1.029 177.573 176.519 0.041 0.000 1.323 49 W CA -0.747 56.625 57.345 0.046 0.000 1.223 49 W CB 0.587 30.058 29.460 0.017 0.000 1.237 49 W HN 0.259 nan 8.180 nan 0.000 0.535 50 E N 2.802 123.161 120.200 0.265 0.000 2.081 50 E HA 0.173 4.529 4.350 0.010 0.000 0.281 50 E C -0.534 176.161 176.600 0.158 0.000 0.986 50 E CA -0.287 56.217 56.400 0.173 0.000 0.796 50 E CB 0.923 30.697 29.700 0.123 0.000 1.085 50 E HN 0.324 nan 8.360 nan 0.000 0.398 51 T N 5.559 120.186 114.554 0.122 0.000 2.797 51 T HA 0.515 4.871 4.350 0.010 0.000 0.279 51 T C -0.164 174.564 174.700 0.046 0.000 0.991 51 T CA -0.853 61.286 62.100 0.065 0.000 0.979 51 T CB 0.528 69.415 68.868 0.031 0.000 0.943 51 T HN 0.518 nan 8.240 nan 0.000 0.444 52 I N 2.231 122.823 120.570 0.037 0.000 2.646 52 I HA 0.706 4.882 4.170 0.010 0.000 0.299 52 I C -1.073 175.089 176.117 0.075 0.000 1.036 52 I CA -0.986 60.349 61.300 0.057 0.000 1.074 52 I CB 2.381 40.423 38.000 0.071 0.000 1.258 52 I HN 0.514 nan 8.210 nan 0.000 0.430 53 N N 3.830 122.581 118.700 0.085 0.000 2.357 53 N HA 0.716 5.462 4.740 0.010 0.000 0.284 53 N C -1.085 174.484 175.510 0.098 0.000 1.236 53 N CA -0.232 52.881 53.050 0.106 0.000 0.774 53 N CB 2.864 41.391 38.487 0.066 0.000 1.534 53 N HN 0.683 nan 8.380 nan 0.000 0.478 61 E N 0.153 120.248 120.200 -0.175 0.000 2.630 61 E HA 0.159 4.515 4.350 0.010 0.000 0.218 61 E C 0.874 177.424 176.600 -0.084 0.000 0.977 61 E CA 0.304 56.616 56.400 -0.148 0.000 1.038 61 E CB 1.497 31.134 29.700 -0.105 0.000 1.051 61 E HN 0.367 nan 8.360 nan 0.000 0.487 62 G N 1.697 110.451 108.800 -0.077 0.000 2.882 62 G HA2 -0.125 3.841 3.960 0.010 0.000 0.206 62 G HA3 -0.125 3.841 3.960 0.010 0.000 0.206 62 G C 1.438 176.330 174.900 -0.014 0.000 1.155 62 G CA 0.125 45.235 45.100 0.016 0.000 0.800 62 G HN 0.212 nan 8.290 nan 0.000 0.524 63 V N 0.088 119.918 119.914 -0.140 0.000 2.828 63 V HA -0.230 3.896 4.120 0.010 0.000 0.260 63 V C 2.005 178.085 176.094 -0.023 0.000 1.101 63 V CA 1.960 64.148 62.300 -0.186 0.000 1.123 63 V CB -0.613 31.015 31.823 -0.326 0.000 0.704 63 V HN 0.612 nan 8.190 nan 0.000 0.493 64 Y N 1.381 121.626 120.300 -0.091 0.000 2.097 64 Y HA -0.220 4.335 4.550 0.010 0.000 0.282 64 Y C 2.475 178.359 175.900 -0.026 0.000 1.152 64 Y CA 2.454 60.523 58.100 -0.051 0.000 1.136 64 Y CB -0.153 38.279 38.460 -0.047 0.000 0.975 64 Y HN 0.387 nan 8.280 nan 0.000 0.498 65 E N 0.140 120.298 120.200 -0.070 0.000 2.204 65 E HA -0.158 4.198 4.350 0.010 0.000 0.194 65 E C 2.277 178.808 176.600 -0.115 0.000 0.989 65 E CA 0.647 56.953 56.400 -0.157 0.000 0.824 65 E CB -0.194 29.521 29.700 0.025 0.000 0.756 65 E HN 0.641 nan 8.360 nan 0.000 0.477 66 A N 1.031 123.834 122.820 -0.029 0.000 1.873 66 A HA -0.116 4.210 4.320 0.010 0.000 0.215 66 A C 2.512 180.059 177.584 -0.062 0.000 1.186 66 A CA 0.942 52.997 52.037 0.030 0.000 0.616 66 A CB -0.648 18.477 19.000 0.208 0.000 0.823 66 A HN 0.093 nan 8.150 nan 0.000 0.442 67 V N -0.016 119.831 119.914 -0.111 0.000 2.255 67 V HA -0.259 3.867 4.120 0.010 0.000 0.247 67 V C 2.652 178.598 176.094 -0.247 0.000 1.051 67 V CA 2.538 64.734 62.300 -0.174 0.000 1.018 67 V CB -0.720 31.015 31.823 -0.147 0.000 0.641 67 V HN 0.627 nan 8.190 nan 0.000 0.445 68 E N 0.009 120.005 120.200 -0.340 0.000 2.085 68 E HA -0.193 4.163 4.350 0.010 0.000 0.194 68 E C 2.482 178.966 176.600 -0.192 0.000 0.994 68 E CA 1.641 57.843 56.400 -0.331 0.000 0.801 68 E CB -0.535 28.837 29.700 -0.547 0.000 0.743 68 E HN 0.535 nan 8.360 nan 0.000 0.453 69 S N -0.564 115.044 115.700 -0.152 0.000 2.343 69 S HA -0.138 4.338 4.470 0.010 0.000 0.219 69 S C 2.014 176.571 174.600 -0.071 0.000 1.033 69 S CA 1.313 59.470 58.200 -0.073 0.000 1.014 69 S CB -0.447 62.734 63.200 -0.032 0.000 0.915 69 S HN 0.341 nan 8.310 nan 0.000 0.435 70 L N 0.757 121.911 121.223 -0.116 0.000 2.127 70 L HA -0.112 4.234 4.340 0.010 0.000 0.211 70 L C 2.695 179.423 176.870 -0.237 0.000 1.089 70 L CA 1.452 56.200 54.840 -0.153 0.000 0.757 70 L CB -0.335 41.594 42.059 -0.217 0.000 0.899 70 L HN 0.337 nan 8.230 nan 0.000 0.434 71 K N -0.599 119.627 120.400 -0.290 0.000 2.148 71 K HA -0.127 4.198 4.320 0.010 0.000 0.204 71 K C 2.198 178.816 176.600 0.030 0.000 1.050 71 K CA 1.026 57.191 56.287 -0.203 0.000 0.942 71 K CB 0.064 32.474 32.500 -0.151 0.000 0.724 71 K HN 0.292 nan 8.250 nan 0.000 0.446 72 R N 0.287 120.791 120.500 0.006 0.000 2.055 72 R HA -0.001 4.344 4.340 0.010 0.000 0.228 72 R C 1.742 178.087 176.300 0.076 0.000 1.143 72 R CA 1.336 57.467 56.100 0.050 0.000 0.945 72 R CB -0.298 30.025 30.300 0.039 0.000 0.841 72 R HN 0.181 nan 8.270 nan 0.000 0.429 73 N N 0.384 119.125 118.700 0.068 0.000 2.416 73 N HA -0.047 4.699 4.740 0.010 0.000 0.177 73 N C 0.412 176.006 175.510 0.140 0.000 1.036 73 N CA 0.490 53.596 53.050 0.095 0.000 0.901 73 N CB 0.214 38.757 38.487 0.093 0.000 0.976 73 N HN 0.094 nan 8.380 nan 0.000 0.444 74 K N -0.673 119.829 120.400 0.170 0.000 3.495 74 K HA -0.185 4.141 4.320 0.010 0.000 0.288 74 K C 0.127 176.873 176.600 0.242 0.000 0.908 74 K CA 1.119 57.583 56.287 0.296 0.000 1.231 74 K CB -1.308 31.356 32.500 0.274 0.000 1.399 74 K HN 0.286 nan 8.250 nan 0.000 0.465 75 I N 0.231 120.911 120.570 0.183 0.000 2.689 75 I HA 0.592 4.768 4.170 0.010 0.000 0.299 75 I C 0.480 176.689 176.117 0.154 0.000 1.059 75 I CA -0.581 60.832 61.300 0.187 0.000 1.055 75 I CB 2.358 40.493 38.000 0.225 0.000 1.243 75 I HN 0.189 nan 8.210 nan 0.000 0.425 76 G N 5.171 114.067 108.800 0.160 0.000 2.690 76 G HA2 0.646 4.612 3.960 0.010 0.000 0.291 76 G HA3 0.646 4.612 3.960 0.010 0.000 0.291 76 G C -2.044 172.955 174.900 0.165 0.000 1.403 76 G CA -0.402 44.773 45.100 0.126 0.000 0.864 76 G HN 0.389 nan 8.290 nan 0.000 0.480 77 L N 1.072 122.348 121.223 0.088 0.000 2.439 77 L HA 0.711 5.057 4.340 0.010 0.000 0.270 77 L C -0.935 175.862 176.870 -0.121 0.000 0.972 77 L CA -0.707 54.145 54.840 0.020 0.000 0.836 77 L CB 1.677 43.741 42.059 0.008 0.000 1.255 77 L HN 0.932 nan 8.230 nan 0.000 0.404 78 K N 2.695 123.001 120.400 -0.158 0.000 2.512 78 K HA 0.796 5.122 4.320 0.010 0.000 0.263 78 K C -0.478 175.963 176.600 -0.265 0.000 0.966 78 K CA -0.732 55.397 56.287 -0.264 0.000 0.851 78 K CB 2.131 34.424 32.500 -0.345 0.000 1.395 78 K HN 0.476 nan 8.250 nan 0.000 0.440 79 G N 1.020 109.625 108.800 -0.324 0.000 2.574 79 G HA2 0.412 4.378 3.960 0.010 0.000 0.248 79 G HA3 0.412 4.378 3.960 0.010 0.000 0.248 79 G C -0.881 173.830 174.900 -0.315 0.000 1.422 79 G CA -0.887 44.053 45.100 -0.267 0.000 1.051 79 G HN 0.290 nan 8.290 nan 0.000 0.560 80 L N -0.226 120.861 121.223 -0.226 0.000 2.331 80 L HA 0.447 4.793 4.340 0.010 0.000 0.275 80 L C -0.412 176.384 176.870 -0.123 0.000 1.022 80 L CA -0.783 53.960 54.840 -0.162 0.000 0.812 80 L CB 1.554 43.584 42.059 -0.047 0.000 1.257 80 L HN 0.500 nan 8.230 nan 0.000 0.435 81 W N 0.804 122.106 121.300 0.003 0.000 2.213 81 W HA 0.231 4.896 4.660 0.009 0.000 0.356 81 W C 0.235 176.801 176.519 0.078 0.000 1.273 81 W CA -0.329 57.036 57.345 0.033 0.000 1.391 81 W CB 0.692 30.158 29.460 0.010 0.000 1.187 81 W HN 0.534 nan 8.180 nan 0.000 0.649 82 H N -0.249 118.999 119.070 0.297 0.000 2.481 82 H HA 0.396 4.958 4.556 0.010 0.000 0.339 82 H C -0.809 174.624 175.328 0.175 0.000 1.131 82 H CA 0.397 56.550 56.048 0.175 0.000 1.301 82 H CB 1.064 30.904 29.762 0.131 0.000 1.476 82 H HN 0.057 nan 8.280 nan 0.000 0.529 83 T N 6.756 120.899 114.554 -0.685 0.000 2.841 83 T HA 0.305 4.661 4.350 0.010 0.000 0.285 83 T C -2.559 171.762 174.700 -0.632 0.000 0.991 83 T CA -1.323 60.507 62.100 -0.450 0.000 0.966 83 T CB 1.367 70.096 68.868 -0.231 0.000 0.962 83 T HN 0.534 nan 8.240 nan 0.000 0.438 84 P HA 0.393 nan 4.420 nan 0.000 0.270 84 P C 0.091 177.270 177.300 -0.201 0.000 1.223 84 P CA -0.432 62.513 63.100 -0.258 0.000 0.785 84 P CB 0.562 32.062 31.700 -0.335 0.000 0.923 85 A N 0.813 123.563 122.820 -0.116 0.000 2.324 85 A HA 0.083 4.409 4.320 0.010 0.000 0.220 85 A C 0.647 178.183 177.584 -0.080 0.000 1.209 85 A CA -0.062 51.919 52.037 -0.094 0.000 0.918 85 A CB -0.462 18.502 19.000 -0.059 0.000 0.959 85 A HN 0.658 nan 8.150 nan 0.000 0.507 86 D N -0.655 119.699 120.400 -0.078 0.000 2.371 86 D HA 0.021 4.667 4.640 0.010 0.000 0.242 86 D C 0.095 176.350 176.300 -0.075 0.000 1.218 86 D CA -0.306 53.656 54.000 -0.064 0.000 0.945 86 D CB 0.674 41.442 40.800 -0.053 0.000 1.137 86 D HN 0.036 nan 8.370 nan 0.000 0.464 87 Q N -0.193 119.573 119.800 -0.057 0.000 2.123 87 Q HA -0.056 4.290 4.340 0.010 0.000 0.199 87 Q C 1.695 177.662 176.000 -0.055 0.000 0.966 87 Q CA 1.383 57.154 55.803 -0.053 0.000 0.845 87 Q CB -0.398 28.317 28.738 -0.039 0.000 0.907 87 Q HN 0.730 nan 8.270 nan 0.000 0.439 88 T N -1.483 113.039 114.554 -0.053 0.000 3.206 88 T HA 0.367 4.723 4.350 0.010 0.000 0.253 88 T C 0.796 175.454 174.700 -0.069 0.000 1.042 88 T CA 0.034 62.105 62.100 -0.048 0.000 0.931 88 T CB 0.032 68.880 68.868 -0.033 0.000 1.029 88 T HN 0.136 nan 8.240 nan 0.000 0.564 89 G N 1.373 110.104 108.800 -0.115 0.000 2.606 89 G HA2 0.335 4.301 3.960 0.010 0.000 0.252 89 G HA3 0.335 4.301 3.960 0.010 0.000 0.252 89 G C 0.594 175.375 174.900 -0.198 0.000 1.206 89 G CA -0.509 44.457 45.100 -0.223 0.000 0.861 89 G HN 0.656 nan 8.290 nan 0.000 0.561 90 H N -1.094 117.937 119.070 -0.065 0.000 2.482 90 H HA 0.398 4.960 4.556 0.010 0.000 0.286 90 H C 1.205 176.478 175.328 -0.091 0.000 1.017 90 H CA -0.047 55.954 56.048 -0.077 0.000 1.322 90 H CB -0.235 29.474 29.762 -0.089 0.000 1.426 90 H HN 1.217 nan 8.280 nan 0.000 0.546 91 G N -0.408 108.418 108.800 0.043 0.000 2.697 91 G HA2 -0.207 3.759 3.960 0.010 0.000 0.686 91 G HA3 -0.207 3.759 3.960 0.010 0.000 0.686 91 G C 0.735 175.675 174.900 0.068 0.000 1.179 91 G CA 0.144 45.251 45.100 0.011 0.000 0.765 91 G HN 0.507 nan 8.290 nan 0.000 0.649 92 S N 0.812 116.490 115.700 -0.036 0.000 2.426 92 S HA -0.299 4.177 4.470 0.010 0.000 0.259 92 S C 2.592 177.195 174.600 0.005 0.000 1.096 92 S CA 4.098 62.282 58.200 -0.027 0.000 1.219 92 S CB -0.602 62.554 63.200 -0.074 0.000 1.124 92 S HN 2.661 nan 8.310 nan 0.000 0.436 93 L N -0.842 120.356 121.223 -0.041 0.000 4.914 93 L HA -0.244 4.102 4.340 0.010 0.000 0.443 93 L C 0.718 177.617 176.870 0.048 0.000 1.095 93 L CA 2.149 56.914 54.840 -0.125 0.000 0.975 93 L CB -2.773 39.052 42.059 -0.390 0.000 1.914 93 L HN 0.351 nan 8.230 nan 0.000 0.837 94 N N 0.690 119.505 118.700 0.192 0.000 2.220 94 N HA 0.054 4.800 4.740 0.010 0.000 0.182 94 N C 1.955 177.560 175.510 0.159 0.000 1.023 94 N CA 2.062 55.285 53.050 0.288 0.000 0.856 94 N CB -0.139 38.474 38.487 0.210 0.000 0.997 94 N HN 0.684 nan 8.380 nan 0.000 0.429 95 V N -0.388 119.586 119.914 0.100 0.000 2.427 95 V HA 0.038 4.164 4.120 0.010 0.000 0.248 95 V C 2.355 178.489 176.094 0.066 0.000 1.051 95 V CA 1.644 64.003 62.300 0.097 0.000 1.048 95 V CB -1.165 30.707 31.823 0.082 0.000 0.666 95 V HN 0.147 nan 8.190 nan 0.000 0.456 96 A N 0.943 123.782 122.820 0.033 0.000 1.892 96 A HA -0.218 4.108 4.320 0.010 0.000 0.218 96 A C 2.224 179.827 177.584 0.033 0.000 1.188 96 A CA 2.460 54.504 52.037 0.012 0.000 0.631 96 A CB -0.877 18.099 19.000 -0.040 0.000 0.822 96 A HN 0.662 nan 8.150 nan 0.000 0.447 97 L N -0.226 121.038 121.223 0.069 0.000 2.012 97 L HA -0.194 4.152 4.340 0.010 0.000 0.210 97 L C 2.538 179.437 176.870 0.049 0.000 1.073 97 L CA 2.292 57.184 54.840 0.087 0.000 0.748 97 L CB -0.499 41.683 42.059 0.205 0.000 0.891 97 L HN 0.395 nan 8.230 nan 0.000 0.431 98 R N -0.646 119.886 120.500 0.053 0.000 2.066 98 R HA -0.123 4.223 4.340 0.010 0.000 0.232 98 R C 2.319 178.654 176.300 0.057 0.000 1.131 98 R CA 1.586 57.707 56.100 0.035 0.000 0.955 98 R CB -0.369 29.947 30.300 0.026 0.000 0.851 98 R HN 0.309 nan 8.270 nan 0.000 0.432 99 K N 0.735 121.173 120.400 0.064 0.000 2.063 99 K HA -0.180 4.146 4.320 0.010 0.000 0.208 99 K C 2.120 178.762 176.600 0.069 0.000 1.048 99 K CA 1.457 57.786 56.287 0.069 0.000 0.928 99 K CB 0.016 32.552 32.500 0.061 0.000 0.713 99 K HN 0.239 nan 8.250 nan 0.000 0.442 100 Q N -0.065 119.767 119.800 0.054 0.000 2.378 100 Q HA 0.008 4.354 4.340 0.010 0.000 0.205 100 Q C 1.324 177.362 176.000 0.064 0.000 0.954 100 Q CA 0.617 56.450 55.803 0.050 0.000 0.901 100 Q CB 0.326 29.082 28.738 0.029 0.000 0.981 100 Q HN 0.309 nan 8.270 nan 0.000 0.483 101 L N -0.345 120.923 121.223 0.075 0.000 2.766 101 L HA 0.130 4.475 4.340 0.010 0.000 0.242 101 L C -0.048 176.977 176.870 0.258 0.000 1.136 101 L CA -0.258 54.670 54.840 0.147 0.000 0.933 101 L CB 0.486 42.554 42.059 0.015 0.000 1.241 101 L HN 0.081 nan 8.230 nan 0.000 0.522 102 D N 1.842 122.346 120.400 0.175 0.000 2.737 102 D HA -0.217 4.429 4.640 0.010 0.000 0.233 102 D C 0.279 176.712 176.300 0.221 0.000 1.155 102 D CA 0.631 54.748 54.000 0.195 0.000 0.667 102 D CB -0.747 40.168 40.800 0.192 0.000 1.060 102 D HN 0.314 nan 8.370 nan 0.000 0.427 103 I N 1.302 121.944 120.570 0.120 0.000 2.352 103 I HA -0.039 4.137 4.170 0.010 0.000 0.303 103 I C 1.567 177.625 176.117 -0.100 0.000 1.194 103 I CA -0.375 60.907 61.300 -0.030 0.000 1.518 103 I CB -0.723 37.230 38.000 -0.078 0.000 1.489 103 I HN 0.119 nan 8.210 nan 0.000 0.702 104 Y N 3.226 123.481 120.300 -0.075 0.000 2.523 104 Y HA 0.543 5.099 4.550 0.011 0.000 0.279 104 Y C 0.859 176.635 175.900 -0.206 0.000 1.139 104 Y CA -0.553 57.484 58.100 -0.106 0.000 1.296 104 Y CB -0.014 38.402 38.460 -0.072 0.000 1.045 104 Y HN 0.402 nan 8.280 nan 0.000 0.538 105 A N 1.491 123.880 122.820 -0.718 0.000 2.304 105 A HA 0.455 4.781 4.320 0.010 0.000 0.314 105 A C -1.260 176.025 177.584 -0.498 0.000 1.187 105 A CA -0.773 50.818 52.037 -0.744 0.000 0.810 105 A CB 0.286 18.290 19.000 -1.660 0.000 1.183 105 A HN 0.504 nan 8.150 nan 0.000 0.487 106 N N 1.685 120.188 118.700 -0.328 0.000 2.421 106 N HA 0.550 5.296 4.740 0.010 0.000 0.285 106 N C -1.254 174.154 175.510 -0.169 0.000 1.027 106 N CA -0.239 52.673 53.050 -0.231 0.000 0.918 106 N CB 1.419 39.794 38.487 -0.187 0.000 1.152 106 N HN 0.294 nan 8.380 nan 0.000 0.485 107 V N 2.092 121.936 119.914 -0.117 0.000 2.448 107 V HA 0.785 4.911 4.120 0.010 0.000 0.295 107 V C -0.284 175.730 176.094 -0.133 0.000 1.025 107 V CA -0.830 61.399 62.300 -0.119 0.000 0.859 107 V CB 1.025 32.808 31.823 -0.066 0.000 0.988 107 V HN 0.863 nan 8.190 nan 0.000 0.431 108 A N 5.863 128.578 122.820 -0.175 0.000 2.342 108 A HA 0.900 5.226 4.320 0.010 0.000 0.323 108 A C -0.934 176.354 177.584 -0.493 0.000 1.125 108 A CA -0.563 51.266 52.037 -0.348 0.000 0.785 108 A CB 1.034 19.825 19.000 -0.348 0.000 1.221 108 A HN 0.808 nan 8.150 nan 0.000 0.463 109 L N 2.568 123.454 121.223 -0.562 0.000 2.295 109 L HA 0.411 4.757 4.340 0.010 0.000 0.281 109 L C -1.393 175.186 176.870 -0.485 0.000 1.018 109 L CA -0.040 54.577 54.840 -0.371 0.000 0.841 109 L CB 0.596 42.575 42.059 -0.132 0.000 1.218 109 L HN 0.692 nan 8.230 nan 0.000 0.424 110 F N 3.171 123.145 119.950 0.040 0.000 2.329 110 F HA 0.381 4.914 4.527 0.010 0.000 0.362 110 F C 0.435 176.265 175.800 0.051 0.000 1.113 110 F CA -0.502 57.520 58.000 0.037 0.000 1.212 110 F CB 0.711 39.723 39.000 0.021 0.000 1.509 110 F HN 0.334 nan 8.300 nan 0.000 0.546 111 K N 2.452 122.950 120.400 0.163 0.000 2.413 111 K HA 0.428 4.754 4.320 0.010 0.000 0.257 111 K C -0.181 176.502 176.600 0.138 0.000 0.946 111 K CA -0.559 55.817 56.287 0.149 0.000 0.823 111 K CB 1.274 33.855 32.500 0.134 0.000 1.109 111 K HN 0.561 nan 8.250 nan 0.000 0.427 112 S N 3.737 119.515 115.700 0.129 0.000 2.584 112 S HA 0.284 4.760 4.470 0.010 0.000 0.270 112 S C 0.192 174.855 174.600 0.105 0.000 1.346 112 S CA -0.622 57.641 58.200 0.104 0.000 1.018 112 S CB 0.543 63.799 63.200 0.094 0.000 0.899 112 S HN 0.494 nan 8.310 nan 0.000 0.542 113 L N 1.305 122.571 121.223 0.071 0.000 2.342 113 L HA 0.474 4.820 4.340 0.010 0.000 0.271 113 L C 1.414 178.322 176.870 0.064 0.000 1.008 113 L CA -0.931 53.944 54.840 0.058 0.000 0.818 113 L CB 1.500 43.541 42.059 -0.031 0.000 1.296 113 L HN 0.775 nan 8.230 nan 0.000 0.427 114 K N 1.945 122.397 120.400 0.087 0.000 2.009 114 K HA -0.119 4.207 4.320 0.010 0.000 0.210 114 K C 1.350 177.985 176.600 0.058 0.000 1.049 114 K CA 1.703 58.037 56.287 0.079 0.000 0.929 114 K CB -0.135 32.421 32.500 0.093 0.000 0.714 114 K HN 0.873 nan 8.250 nan 0.000 0.440 115 G N 0.193 109.024 108.800 0.052 0.000 3.424 115 G HA2 0.241 4.207 3.960 0.010 0.000 0.263 115 G HA3 0.241 4.207 3.960 0.010 0.000 0.263 115 G C -0.816 174.102 174.900 0.030 0.000 1.310 115 G CA -0.291 44.835 45.100 0.045 0.000 1.089 115 G HN 0.056 nan 8.290 nan 0.000 0.534 116 V N 0.499 120.430 119.914 0.027 0.000 2.525 116 V HA 0.263 4.389 4.120 0.010 0.000 0.299 116 V C -0.329 175.778 176.094 0.021 0.000 1.034 116 V CA -1.501 60.808 62.300 0.016 0.000 0.863 116 V CB 1.789 33.617 31.823 0.007 0.000 0.999 116 V HN 0.506 nan 8.190 nan 0.000 0.423 117 K N 2.253 122.662 120.400 0.014 0.000 2.382 117 K HA 0.469 4.795 4.320 0.010 0.000 0.286 117 K C 0.152 176.760 176.600 0.014 0.000 1.062 117 K CA -0.091 56.205 56.287 0.015 0.000 1.000 117 K CB 0.229 32.735 32.500 0.009 0.000 0.954 117 K HN 0.775 nan 8.250 nan 0.000 0.470 118 T N -0.556 114.011 114.554 0.022 0.000 2.907 118 T HA 0.313 4.669 4.350 0.010 0.000 0.292 118 T C 0.736 175.450 174.700 0.022 0.000 1.043 118 T CA -1.228 60.884 62.100 0.020 0.000 1.003 118 T CB 2.027 70.910 68.868 0.026 0.000 1.084 118 T HN 0.671 nan 8.240 nan 0.000 0.483 119 R N 0.467 120.976 120.500 0.015 0.000 2.096 119 R HA 0.134 4.480 4.340 0.010 0.000 0.235 119 R C -0.056 176.261 176.300 0.028 0.000 1.127 119 R CA 1.241 57.351 56.100 0.016 0.000 0.968 119 R CB -0.335 29.969 30.300 0.006 0.000 0.861 119 R HN 0.727 nan 8.270 nan 0.000 0.440 120 I N 1.309 121.897 120.570 0.030 0.000 2.418 120 I HA 0.388 4.564 4.170 0.010 0.000 0.287 120 I C -2.417 173.747 176.117 0.079 0.000 1.008 120 I CA -2.689 58.647 61.300 0.059 0.000 1.104 120 I CB 1.903 39.923 38.000 0.033 0.000 1.264 120 I HN -0.030 nan 8.210 nan 0.000 0.438 121 P HA 0.474 nan 4.420 nan 0.000 0.285 121 P C -1.105 176.328 177.300 0.222 0.000 1.285 121 P CA -0.468 62.710 63.100 0.129 0.000 0.854 121 P CB 0.680 32.436 31.700 0.094 0.000 1.180 122 D N -1.004 119.504 120.400 0.180 0.000 2.760 122 D HA -0.168 4.478 4.640 0.010 0.000 0.244 122 D C -0.484 176.017 176.300 0.335 0.000 1.123 122 D CA 0.901 55.025 54.000 0.207 0.000 0.719 122 D CB -1.347 39.535 40.800 0.137 0.000 1.045 122 D HN 0.385 nan 8.370 nan 0.000 0.426 123 I N -0.327 120.365 120.570 0.204 0.000 2.433 123 I HA 0.482 4.658 4.170 0.010 0.000 0.292 123 I C -1.100 175.095 176.117 0.130 0.000 1.001 123 I CA -0.623 60.741 61.300 0.107 0.000 1.119 123 I CB 1.821 39.790 38.000 -0.053 0.000 1.289 123 I HN -0.163 nan 8.210 nan 0.000 0.438 124 D N 8.203 128.689 120.400 0.144 0.000 2.328 124 D HA 0.403 5.049 4.640 0.010 0.000 0.243 124 D C -1.685 174.715 176.300 0.166 0.000 1.324 124 D CA -0.223 53.870 54.000 0.155 0.000 0.966 124 D CB 0.992 41.879 40.800 0.145 0.000 1.324 124 D HN 0.515 nan 8.370 nan 0.000 0.549 125 L N 0.426 121.766 121.223 0.195 0.000 2.393 125 L HA 0.760 5.106 4.340 0.010 0.000 0.260 125 L C -1.148 175.876 176.870 0.257 0.000 1.002 125 L CA -0.891 54.074 54.840 0.209 0.000 0.818 125 L CB 1.802 43.979 42.059 0.196 0.000 1.369 125 L HN 0.094 nan 8.230 nan 0.000 0.412 126 I N 1.766 122.455 120.570 0.199 0.000 2.509 126 I HA 0.637 4.812 4.170 0.010 0.000 0.293 126 I C -0.981 175.207 176.117 0.117 0.000 1.020 126 I CA -1.115 60.274 61.300 0.148 0.000 1.088 126 I CB 2.318 40.376 38.000 0.097 0.000 1.267 126 I HN 0.379 nan 8.210 nan 0.000 0.430 127 V N 6.946 126.933 119.914 0.122 0.000 2.376 127 V HA 0.434 4.560 4.120 0.010 0.000 0.287 127 V C -0.081 176.004 176.094 -0.015 0.000 1.015 127 V CA -0.383 61.966 62.300 0.082 0.000 0.834 127 V CB 1.726 33.670 31.823 0.202 0.000 1.001 127 V HN 0.460 nan 8.190 nan 0.000 0.428 128 I N 6.361 126.898 120.570 -0.053 0.000 2.321 128 I HA 0.585 4.761 4.170 0.010 0.000 0.291 128 I C 0.292 176.382 176.117 -0.044 0.000 0.998 128 I CA -0.478 60.777 61.300 -0.075 0.000 1.227 128 I CB 1.293 39.258 38.000 -0.059 0.000 1.368 128 I HN 0.692 nan 8.210 nan 0.000 0.466 129 R N 4.936 125.385 120.500 -0.085 0.000 2.803 129 R HA 0.510 4.856 4.340 0.010 0.000 0.276 129 R C -0.690 175.542 176.300 -0.113 0.000 0.978 129 R CA -0.820 55.222 56.100 -0.097 0.000 0.939 129 R CB 2.056 32.261 30.300 -0.157 0.000 1.179 129 R HN 0.385 nan 8.270 nan 0.000 0.472 130 E N 1.526 121.678 120.200 -0.080 0.000 2.313 130 E HA 0.078 4.434 4.350 0.010 0.000 0.276 130 E C -0.463 176.053 176.600 -0.140 0.000 1.031 130 E CA -0.186 56.187 56.400 -0.046 0.000 0.857 130 E CB 1.135 30.858 29.700 0.039 0.000 1.040 130 E HN 0.638 nan 8.360 nan 0.000 0.408 131 N N 1.251 119.902 118.700 -0.082 0.000 2.415 131 N HA -0.067 4.679 4.740 0.010 0.000 0.174 131 N C 1.341 176.851 175.510 0.000 0.000 1.048 131 N CA 1.091 54.087 53.050 -0.090 0.000 0.895 131 N CB 0.356 38.805 38.487 -0.063 0.000 1.036 131 N HN 0.541 nan 8.380 nan 0.000 0.449 132 T N -3.129 111.447 114.554 0.037 0.000 3.040 132 T HA 0.263 4.619 4.350 0.010 0.000 0.250 132 T C 0.766 175.507 174.700 0.068 0.000 1.058 132 T CA 0.062 62.206 62.100 0.074 0.000 0.988 132 T CB 1.144 70.058 68.868 0.078 0.000 0.993 132 T HN 0.029 nan 8.240 nan 0.000 0.519 133 E N -0.501 119.720 120.200 0.035 0.000 2.475 133 E HA 0.538 4.894 4.350 0.010 0.000 0.221 133 E C 0.776 177.375 176.600 -0.001 0.000 0.793 133 E CA -0.338 56.077 56.400 0.026 0.000 0.922 133 E CB 1.242 30.952 29.700 0.016 0.000 1.778 133 E HN 0.287 nan 8.360 nan 0.000 0.392 134 G N 0.867 109.649 108.800 -0.031 0.000 2.550 134 G HA2 -0.338 3.628 3.960 0.010 0.000 0.277 134 G HA3 -0.338 3.628 3.960 0.010 0.000 0.277 134 G C 0.504 175.391 174.900 -0.022 0.000 1.190 134 G CA 0.580 45.627 45.100 -0.088 0.000 0.971 134 G HN 0.648 nan 8.290 nan 0.000 0.559 135 E N 0.282 120.469 120.200 -0.022 0.000 2.511 135 E HA 0.094 4.450 4.350 0.010 0.000 0.196 135 E C 1.425 178.162 176.600 0.229 0.000 1.066 135 E CA 0.721 57.163 56.400 0.070 0.000 0.871 135 E CB 0.068 29.790 29.700 0.037 0.000 0.863 135 E HN 0.388 nan 8.360 nan 0.000 0.520 136 F N 2.132 122.029 119.950 -0.088 0.000 2.660 136 F HA 0.107 4.639 4.527 0.009 0.000 0.302 136 F C 1.988 177.762 175.800 -0.043 0.000 1.103 136 F CA -0.365 57.597 58.000 -0.063 0.000 1.340 136 F CB 0.068 39.030 39.000 -0.064 0.000 1.048 136 F HN -0.014 nan 8.300 nan 0.000 0.551 137 S N -1.017 114.750 115.700 0.111 0.000 2.489 137 S HA 0.124 4.599 4.470 0.010 0.000 0.228 137 S C 1.828 176.441 174.600 0.023 0.000 0.995 137 S CA 0.487 58.723 58.200 0.059 0.000 0.934 137 S CB -0.613 62.612 63.200 0.041 0.000 0.771 137 S HN 0.480 nan 8.310 nan 0.000 0.522 138 G N 1.233 110.031 108.800 -0.005 0.000 2.338 138 G HA2 -0.231 3.735 3.960 0.010 0.000 0.296 138 G HA3 -0.231 3.735 3.960 0.010 0.000 0.296 138 G C -0.301 174.592 174.900 -0.012 0.000 1.040 138 G CA 0.459 45.539 45.100 -0.033 0.000 1.004 138 G HN 0.589 nan 8.290 nan 0.000 0.509 139 L N 0.511 121.735 121.223 0.001 0.000 2.298 139 L HA 0.675 5.021 4.340 0.010 0.000 0.284 139 L C 0.335 177.213 176.870 0.013 0.000 1.013 139 L CA -0.616 54.237 54.840 0.022 0.000 0.824 139 L CB 1.233 43.315 42.059 0.038 0.000 1.221 139 L HN 0.585 nan 8.230 nan 0.000 0.418 140 E N 3.342 123.554 120.200 0.020 0.000 2.392 140 E HA 0.571 4.927 4.350 0.010 0.000 0.279 140 E C -1.648 174.970 176.600 0.029 0.000 0.964 140 E CA -0.932 55.444 56.400 -0.040 0.000 0.777 140 E CB 2.525 32.180 29.700 -0.076 0.000 1.249 140 E HN 0.613 nan 8.360 nan 0.000 0.449 141 H N -0.167 118.895 119.070 -0.014 0.000 3.017 141 H HA 0.456 5.017 4.556 0.008 0.000 0.346 141 H C -1.405 173.916 175.328 -0.012 0.000 1.286 141 H CA -0.931 55.109 56.048 -0.013 0.000 1.120 141 H CB 2.059 31.815 29.762 -0.010 0.000 1.860 141 H HN 0.672 nan 8.280 nan 0.000 0.542 142 E N 1.532 121.816 120.200 0.140 0.000 2.141 142 E HA 0.235 4.591 4.350 0.010 0.000 0.259 142 E C 0.312 176.994 176.600 0.136 0.000 0.883 142 E CA -0.328 56.119 56.400 0.077 0.000 0.744 142 E CB 1.274 30.993 29.700 0.033 0.000 1.150 142 E HN 0.685 nan 8.360 nan 0.000 0.420 143 S N 2.872 118.673 115.700 0.167 0.000 2.349 143 S HA -0.101 4.374 4.470 0.010 0.000 0.216 143 S C 1.191 175.827 174.600 0.059 0.000 1.033 143 S CA 1.095 59.374 58.200 0.131 0.000 1.021 143 S CB -0.637 62.638 63.200 0.126 0.000 0.968 143 S HN 0.387 nan 8.310 nan 0.000 0.426 144 V N -1.101 118.839 119.914 0.042 0.000 2.994 144 V HA 0.625 4.751 4.120 0.010 0.000 0.318 144 V C -2.948 173.157 176.094 0.018 0.000 1.085 144 V CA -3.143 59.171 62.300 0.024 0.000 0.998 144 V CB 0.989 32.822 31.823 0.017 0.000 1.063 144 V HN 0.185 nan 8.190 nan 0.000 0.447 145 P HA 0.221 nan 4.420 nan 0.000 0.264 145 P C 0.860 178.161 177.300 0.002 0.000 1.193 145 P CA 1.671 64.775 63.100 0.005 0.000 0.763 145 P CB 0.731 32.432 31.700 0.003 0.000 0.810 146 G N 1.707 110.506 108.800 -0.002 0.000 2.195 146 G HA2 -0.185 3.781 3.960 0.010 0.000 0.246 146 G HA3 -0.185 3.781 3.960 0.010 0.000 0.246 146 G C -0.176 174.719 174.900 -0.008 0.000 0.984 146 G CA -0.079 45.017 45.100 -0.006 0.000 0.633 146 G HN 0.549 nan 8.290 nan 0.000 0.525 147 V N 1.148 121.059 119.914 -0.005 0.000 2.378 147 V HA 0.688 4.814 4.120 0.010 0.000 0.288 147 V C 0.049 176.129 176.094 -0.023 0.000 1.016 147 V CA -0.792 61.502 62.300 -0.010 0.000 0.840 147 V CB 1.793 33.617 31.823 0.003 0.000 0.994 147 V HN 0.282 nan 8.190 nan 0.000 0.431 148 V N 4.530 124.415 119.914 -0.050 0.000 2.540 148 V HA 0.500 4.626 4.120 0.010 0.000 0.302 148 V C -0.275 175.730 176.094 -0.149 0.000 1.035 148 V CA -0.634 61.609 62.300 -0.095 0.000 0.873 148 V CB 2.151 33.928 31.823 -0.077 0.000 0.992 148 V HN 0.916 nan 8.190 nan 0.000 0.428 149 E N 1.994 122.013 120.200 -0.302 0.000 2.176 149 E HA 0.493 4.849 4.350 0.010 0.000 0.267 149 E C -0.803 175.595 176.600 -0.336 0.000 0.893 149 E CA -0.296 55.906 56.400 -0.330 0.000 0.761 149 E CB 2.020 31.476 29.700 -0.406 0.000 1.133 149 E HN 0.606 nan 8.360 nan 0.000 0.409 150 S N 4.263 119.860 115.700 -0.172 0.000 2.433 150 S HA 0.401 4.877 4.470 0.010 0.000 0.310 150 S C -0.572 173.987 174.600 -0.068 0.000 1.097 150 S CA -0.726 57.407 58.200 -0.113 0.000 1.103 150 S CB 0.187 63.342 63.200 -0.076 0.000 0.992 150 S HN 0.397 nan 8.310 nan 0.000 0.469 151 L N 5.081 126.281 121.223 -0.037 0.000 2.290 151 L HA 0.509 4.855 4.340 0.010 0.000 0.284 151 L C 0.372 177.244 176.870 0.004 0.000 1.078 151 L CA -0.408 54.433 54.840 0.001 0.000 0.815 151 L CB 0.870 42.952 42.059 0.039 0.000 1.162 151 L HN 0.588 nan 8.230 nan 0.000 0.435 152 K N 3.746 124.148 120.400 0.004 0.000 2.334 152 K HA 0.479 4.805 4.320 0.010 0.000 0.265 152 K C -1.183 175.421 176.600 0.007 0.000 1.039 152 K CA -0.552 55.736 56.287 0.000 0.000 0.920 152 K CB 1.334 33.826 32.500 -0.013 0.000 1.160 152 K HN 0.382 nan 8.250 nan 0.000 0.451 153 V N 5.593 125.514 119.914 0.011 0.000 2.509 153 V HA 0.393 4.519 4.120 0.010 0.000 0.284 153 V C 0.059 176.163 176.094 0.017 0.000 1.047 153 V CA -0.426 61.885 62.300 0.018 0.000 0.952 153 V CB 1.427 33.264 31.823 0.023 0.000 0.988 153 V HN 0.809 nan 8.190 nan 0.000 0.469 154 M N 4.662 124.279 119.600 0.029 0.000 2.213 154 M HA 0.403 4.889 4.480 0.010 0.000 0.286 154 M C -0.464 175.865 176.300 0.048 0.000 1.008 154 M CA -0.278 55.050 55.300 0.047 0.000 0.937 154 M CB 1.954 34.594 32.600 0.066 0.000 1.600 154 M HN 0.809 nan 8.290 nan 0.000 0.450 155 T N -0.914 113.667 114.554 0.045 0.000 2.876 155 T HA 0.517 4.873 4.350 0.010 0.000 0.289 155 T C 0.824 175.538 174.700 0.024 0.000 1.014 155 T CA -0.841 61.276 62.100 0.030 0.000 0.986 155 T CB 2.629 71.507 68.868 0.017 0.000 1.021 155 T HN 0.856 nan 8.240 nan 0.000 0.458 156 R N 2.075 122.585 120.500 0.017 0.000 2.096 156 R HA -0.053 4.293 4.340 0.010 0.000 0.240 156 R C -1.104 175.191 176.300 -0.009 0.000 1.139 156 R CA 1.849 57.953 56.100 0.007 0.000 0.952 156 R CB -1.639 28.665 30.300 0.006 0.000 0.854 156 R HN 0.498 nan 8.270 nan 0.000 0.436 157 P HA -0.150 nan 4.420 nan 0.000 0.214 157 P C 0.541 177.802 177.300 -0.064 0.000 1.163 157 P CA 1.632 64.712 63.100 -0.034 0.000 0.883 157 P CB -0.082 31.599 31.700 -0.030 0.000 0.788 158 K N -1.225 119.138 120.400 -0.061 0.000 2.209 158 K HA -0.064 4.262 4.320 0.010 0.000 0.204 158 K C 1.868 178.428 176.600 -0.067 0.000 1.048 158 K CA 1.521 57.752 56.287 -0.094 0.000 0.940 158 K CB -0.486 31.987 32.500 -0.045 0.000 0.729 158 K HN 0.173 nan 8.250 nan 0.000 0.451 159 T N 0.423 114.964 114.554 -0.023 0.000 2.937 159 T HA -0.041 4.315 4.350 0.010 0.000 0.260 159 T C 1.446 176.109 174.700 -0.061 0.000 1.051 159 T CA 0.753 62.840 62.100 -0.020 0.000 1.141 159 T CB 0.046 68.916 68.868 0.003 0.000 0.879 159 T HN 0.257 nan 8.240 nan 0.000 0.459 160 E N 0.963 121.138 120.200 -0.041 0.000 2.110 160 E HA -0.115 4.241 4.350 0.010 0.000 0.193 160 E C 2.388 178.992 176.600 0.007 0.000 0.988 160 E CA 0.723 57.116 56.400 -0.012 0.000 0.804 160 E CB -0.014 29.686 29.700 0.000 0.000 0.745 160 E HN 0.276 nan 8.360 nan 0.000 0.458 161 R N 0.534 121.004 120.500 -0.050 0.000 2.082 161 R HA -0.190 4.156 4.340 0.010 0.000 0.234 161 R C 2.379 178.719 176.300 0.067 0.000 1.136 161 R CA 1.584 57.633 56.100 -0.084 0.000 0.935 161 R CB -0.337 29.728 30.300 -0.393 0.000 0.842 161 R HN 0.141 nan 8.270 nan 0.000 0.430 162 I N 0.839 121.442 120.570 0.055 0.000 2.286 162 I HA -0.159 4.017 4.170 0.010 0.000 0.248 162 I C 2.060 178.261 176.117 0.141 0.000 1.115 162 I CA 1.564 62.977 61.300 0.189 0.000 1.392 162 I CB -0.299 37.783 38.000 0.137 0.000 1.065 162 I HN 0.321 nan 8.210 nan 0.000 0.418 163 A N 0.724 123.563 122.820 0.032 0.000 1.883 163 A HA -0.245 4.081 4.320 0.010 0.000 0.217 163 A C 2.468 180.125 177.584 0.121 0.000 1.186 163 A CA 1.966 54.005 52.037 0.004 0.000 0.624 163 A CB -0.677 18.335 19.000 0.021 0.000 0.822 163 A HN 0.461 nan 8.150 nan 0.000 0.444 164 R N -2.052 118.558 120.500 0.183 0.000 2.075 164 R HA -0.079 4.267 4.340 0.010 0.000 0.232 164 R C 2.082 178.474 176.300 0.155 0.000 1.126 164 R CA 1.401 57.617 56.100 0.193 0.000 0.963 164 R CB -0.630 29.824 30.300 0.257 0.000 0.858 164 R HN 0.607 nan 8.270 nan 0.000 0.435 165 F N 1.961 121.972 119.950 0.101 0.000 2.091 165 F HA -0.292 4.240 4.527 0.010 0.000 0.299 165 F C 2.343 178.160 175.800 0.029 0.000 1.103 165 F CA 1.698 59.759 58.000 0.102 0.000 1.228 165 F CB -0.286 38.809 39.000 0.158 0.000 0.984 165 F HN 0.009 nan 8.300 nan 0.000 0.477 166 A N 0.119 123.012 122.820 0.122 0.000 1.877 166 A HA -0.160 4.166 4.320 0.010 0.000 0.216 166 A C 2.060 179.486 177.584 -0.264 0.000 1.186 166 A CA 1.857 53.822 52.037 -0.120 0.000 0.620 166 A CB -1.491 17.346 19.000 -0.272 0.000 0.822 166 A HN 0.434 nan 8.150 nan 0.000 0.443 167 F N 0.628 120.425 119.950 -0.256 0.000 2.113 167 F HA -0.133 4.399 4.527 0.009 0.000 0.297 167 F C 2.193 177.800 175.800 -0.321 0.000 1.103 167 F CA 1.527 59.250 58.000 -0.462 0.000 1.248 167 F CB -0.687 37.583 39.000 -1.217 0.000 0.999 167 F HN 0.185 nan 8.300 nan 0.000 0.475 168 D N -0.211 120.126 120.400 -0.105 0.000 2.133 168 D HA -0.262 4.383 4.640 0.010 0.000 0.192 168 D C 2.131 178.395 176.300 -0.060 0.000 1.001 168 D CA 1.439 55.452 54.000 0.022 0.000 0.844 168 D CB -0.828 39.975 40.800 0.006 0.000 0.944 168 D HN 0.238 nan 8.370 nan 0.000 0.447 169 F N 1.321 121.078 119.950 -0.322 0.000 2.102 169 F HA -0.169 4.364 4.527 0.010 0.000 0.298 169 F C 2.250 178.054 175.800 0.006 0.000 1.105 169 F CA 1.711 59.567 58.000 -0.239 0.000 1.239 169 F CB -0.234 38.498 39.000 -0.446 0.000 0.991 169 F HN -0.053 nan 8.300 nan 0.000 0.474 170 A N -0.186 122.768 122.820 0.223 0.000 1.933 170 A HA -0.202 4.124 4.320 0.010 0.000 0.218 170 A C 2.291 179.930 177.584 0.092 0.000 1.175 170 A CA 1.760 53.912 52.037 0.191 0.000 0.628 170 A CB -0.743 18.358 19.000 0.170 0.000 0.814 170 A HN 0.453 nan 8.150 nan 0.000 0.444 171 K N -0.193 120.249 120.400 0.069 0.000 2.025 171 K HA -0.150 4.176 4.320 0.010 0.000 0.207 171 K C 2.207 178.757 176.600 -0.083 0.000 1.049 171 K CA 1.641 57.954 56.287 0.043 0.000 0.933 171 K CB -0.170 32.396 32.500 0.110 0.000 0.714 171 K HN 0.460 nan 8.250 nan 0.000 0.438 172 K N -0.300 119.972 120.400 -0.214 0.000 2.103 172 K HA -0.169 4.157 4.320 0.010 0.000 0.207 172 K C 0.556 176.785 176.600 -0.618 0.000 1.048 172 K CA 1.502 57.508 56.287 -0.468 0.000 0.930 172 K CB -0.004 32.078 32.500 -0.696 0.000 0.716 172 K HN 0.196 nan 8.250 nan 0.000 0.444 173 Y N 1.407 121.536 120.300 -0.285 0.000 2.756 173 Y HA 0.257 4.812 4.550 0.010 0.000 0.300 173 Y C -0.478 175.358 175.900 -0.107 0.000 1.113 173 Y CA -0.777 57.177 58.100 -0.243 0.000 1.291 173 Y CB 0.068 38.279 38.460 -0.416 0.000 1.175 173 Y HN 0.065 nan 8.280 nan 0.000 0.534 174 N N 2.158 120.864 118.700 0.009 0.000 2.678 174 N HA -0.207 4.539 4.740 0.010 0.000 0.268 174 N C -0.806 174.753 175.510 0.081 0.000 1.010 174 N CA 0.628 53.701 53.050 0.039 0.000 0.784 174 N CB -0.386 38.117 38.487 0.025 0.000 0.905 174 N HN 0.287 nan 8.380 nan 0.000 0.552 175 R N 1.111 121.675 120.500 0.106 0.000 2.346 175 R HA 0.213 4.558 4.340 0.010 0.000 0.311 175 R C 1.222 177.596 176.300 0.124 0.000 0.983 175 R CA -0.646 55.532 56.100 0.130 0.000 0.880 175 R CB 1.595 31.999 30.300 0.174 0.000 1.100 175 R HN 0.146 nan 8.270 nan 0.000 0.453 176 K N 0.278 120.748 120.400 0.116 0.000 2.262 176 K HA 0.183 4.509 4.320 0.010 0.000 0.200 176 K C -0.257 176.421 176.600 0.130 0.000 1.049 176 K CA 0.841 57.195 56.287 0.111 0.000 0.979 176 K CB 0.614 33.168 32.500 0.089 0.000 0.773 176 K HN 0.421 nan 8.250 nan 0.000 0.474 177 S N -0.360 115.422 115.700 0.137 0.000 2.500 177 S HA 0.578 5.054 4.470 0.010 0.000 0.301 177 S C -1.391 173.295 174.600 0.144 0.000 1.092 177 S CA -0.878 57.410 58.200 0.147 0.000 1.030 177 S CB 2.428 65.711 63.200 0.139 0.000 1.031 177 S HN -0.134 nan 8.310 nan 0.000 0.483 178 V N 2.863 122.866 119.914 0.148 0.000 2.483 178 V HA 0.566 4.691 4.120 0.010 0.000 0.297 178 V C -0.530 175.614 176.094 0.083 0.000 1.027 178 V CA -0.449 61.884 62.300 0.055 0.000 0.855 178 V CB 2.082 33.830 31.823 -0.125 0.000 0.995 178 V HN 0.965 nan 8.190 nan 0.000 0.424 179 T N 4.025 118.621 114.554 0.070 0.000 2.824 179 T HA 0.694 5.050 4.350 0.010 0.000 0.282 179 T C -0.062 174.694 174.700 0.094 0.000 0.993 179 T CA -0.353 61.815 62.100 0.113 0.000 0.967 179 T CB 1.727 70.693 68.868 0.164 0.000 0.960 179 T HN 0.858 nan 8.240 nan 0.000 0.441 180 A N 3.103 126.014 122.820 0.151 0.000 2.276 180 A HA 0.653 4.979 4.320 0.010 0.000 0.300 180 A C 0.014 177.790 177.584 0.321 0.000 1.235 180 A CA -0.545 51.640 52.037 0.246 0.000 0.867 180 A CB 0.216 19.351 19.000 0.226 0.000 1.137 180 A HN 0.706 nan 8.150 nan 0.000 0.527 181 V N 4.603 124.682 119.914 0.275 0.000 2.465 181 V HA 0.567 4.693 4.120 0.010 0.000 0.279 181 V C 0.108 176.331 176.094 0.216 0.000 1.045 181 V CA 0.043 62.422 62.300 0.131 0.000 0.938 181 V CB 0.534 32.352 31.823 -0.007 0.000 0.986 181 V HN 1.219 nan 8.190 nan 0.000 0.467 182 H N 2.744 121.797 119.070 -0.028 0.000 2.918 182 H HA 0.733 5.295 4.556 0.009 0.000 0.303 182 H C -0.781 174.465 175.328 -0.136 0.000 1.380 182 H CA -1.154 54.909 56.048 0.024 0.000 1.134 182 H CB 1.622 31.476 29.762 0.153 0.000 1.842 182 H HN 0.262 nan 8.280 nan 0.000 0.533 183 K N -0.038 120.397 120.400 0.059 0.000 3.165 183 K HA 0.553 4.879 4.320 0.010 0.000 0.206 183 K C 0.295 176.998 176.600 0.171 0.000 1.123 183 K CA 0.307 56.573 56.287 -0.035 0.000 0.978 183 K CB 0.167 32.636 32.500 -0.051 0.000 0.749 183 K HN 0.682 nan 8.250 nan 0.000 0.454 184 A N 0.666 123.766 122.820 0.467 0.000 2.168 184 A HA -0.109 4.217 4.320 0.010 0.000 0.215 184 A C 1.382 179.071 177.584 0.176 0.000 1.152 184 A CA 1.218 53.437 52.037 0.303 0.000 0.716 184 A CB -0.520 18.605 19.000 0.207 0.000 0.794 184 A HN 0.606 nan 8.150 nan 0.000 0.465 185 N N -0.167 118.625 118.700 0.153 0.000 2.494 185 N HA 0.012 4.758 4.740 0.010 0.000 0.182 185 N C 1.083 176.628 175.510 0.058 0.000 1.076 185 N CA 1.079 54.182 53.050 0.089 0.000 0.908 185 N CB -0.159 38.366 38.487 0.064 0.000 0.967 185 N HN 0.557 nan 8.380 nan 0.000 0.449 186 I N -0.627 119.978 120.570 0.060 0.000 3.873 186 I HA 0.190 4.365 4.170 0.010 0.000 0.284 186 I C 0.381 176.528 176.117 0.051 0.000 1.186 186 I CA 0.194 61.520 61.300 0.043 0.000 1.362 186 I CB 0.335 38.353 38.000 0.029 0.000 1.432 186 I HN -0.093 nan 8.210 nan 0.000 0.454 187 M N 1.767 121.409 119.600 0.069 0.000 3.028 187 M HA 0.251 4.737 4.480 0.010 0.000 0.296 187 M C 0.601 176.948 176.300 0.079 0.000 1.314 187 M CA -0.035 55.307 55.300 0.070 0.000 1.383 187 M CB 0.462 33.110 32.600 0.080 0.000 1.128 187 M HN 0.009 nan 8.290 nan 0.000 0.544 188 K N 0.280 120.718 120.400 0.064 0.000 2.211 188 K HA -0.090 4.236 4.320 0.010 0.000 0.203 188 K C 1.325 177.959 176.600 0.057 0.000 1.050 188 K CA 0.996 57.320 56.287 0.061 0.000 0.945 188 K CB 0.166 32.694 32.500 0.047 0.000 0.732 188 K HN 0.381 nan 8.250 nan 0.000 0.451 189 L N -0.185 121.070 121.223 0.053 0.000 2.121 189 L HA 0.074 4.420 4.340 0.010 0.000 0.200 189 L C 2.328 179.235 176.870 0.063 0.000 1.077 189 L CA 1.706 56.576 54.840 0.050 0.000 0.766 189 L CB -1.318 40.765 42.059 0.041 0.000 0.931 189 L HN 0.194 nan 8.230 nan 0.000 0.452 190 G N -0.543 108.296 108.800 0.064 0.000 2.604 190 G HA2 -0.279 3.687 3.960 0.010 0.000 0.216 190 G HA3 -0.279 3.687 3.960 0.010 0.000 0.216 190 G C 1.148 176.111 174.900 0.105 0.000 1.265 190 G CA 0.975 46.117 45.100 0.070 0.000 0.804 190 G HN 0.333 nan 8.290 nan 0.000 0.579 191 D N 0.448 120.920 120.400 0.119 0.000 2.219 191 D HA 0.027 4.673 4.640 0.010 0.000 0.205 191 D C 2.547 178.957 176.300 0.183 0.000 0.970 191 D CA 1.014 55.121 54.000 0.178 0.000 0.851 191 D CB -0.619 40.318 40.800 0.228 0.000 0.943 191 D HN 0.305 nan 8.370 nan 0.000 0.488 192 G N 1.043 109.914 108.800 0.119 0.000 2.480 192 G HA2 -0.268 3.698 3.960 0.010 0.000 0.216 192 G HA3 -0.268 3.698 3.960 0.010 0.000 0.216 192 G C 1.572 176.513 174.900 0.069 0.000 1.200 192 G CA 0.849 45.988 45.100 0.066 0.000 0.782 192 G HN 0.304 nan 8.290 nan 0.000 0.554 193 L N -0.349 120.927 121.223 0.089 0.000 2.013 193 L HA -0.047 4.298 4.340 0.010 0.000 0.212 193 L C 2.499 179.429 176.870 0.099 0.000 1.073 193 L CA 2.107 56.994 54.840 0.079 0.000 0.753 193 L CB -0.638 41.469 42.059 0.081 0.000 0.890 193 L HN 0.237 nan 8.230 nan 0.000 0.432 194 F N 0.500 120.456 119.950 0.009 0.000 2.069 194 F HA -0.274 4.257 4.527 0.007 0.000 0.298 194 F C 2.829 178.630 175.800 0.001 0.000 1.113 194 F CA 2.277 60.286 58.000 0.016 0.000 1.214 194 F CB -0.335 38.688 39.000 0.038 0.000 0.978 194 F HN 0.122 nan 8.300 nan 0.000 0.474 195 R N 0.421 121.018 120.500 0.162 0.000 2.096 195 R HA -0.184 4.162 4.340 0.010 0.000 0.235 195 R C 1.984 178.242 176.300 -0.069 0.000 1.127 195 R CA 1.896 57.978 56.100 -0.030 0.000 0.968 195 R CB -0.402 29.705 30.300 -0.321 0.000 0.861 195 R HN 0.322 nan 8.270 nan 0.000 0.440 196 N N 1.034 119.706 118.700 -0.045 0.000 2.047 196 N HA -0.138 4.608 4.740 0.010 0.000 0.193 196 N C 1.994 177.483 175.510 -0.035 0.000 1.055 196 N CA 1.754 54.785 53.050 -0.031 0.000 0.847 196 N CB -0.465 38.014 38.487 -0.013 0.000 1.038 196 N HN 0.226 nan 8.380 nan 0.000 0.427 197 I N 1.731 122.272 120.570 -0.048 0.000 2.229 197 I HA -0.289 3.887 4.170 0.010 0.000 0.250 197 I C 2.031 178.118 176.117 -0.051 0.000 1.096 197 I CA 1.030 62.297 61.300 -0.054 0.000 1.358 197 I CB -0.351 37.604 38.000 -0.074 0.000 1.047 197 I HN 0.120 nan 8.210 nan 0.000 0.422 198 I N 0.782 121.284 120.570 -0.113 0.000 2.110 198 I HA -0.237 3.939 4.170 0.010 0.000 0.236 198 I C 2.960 179.157 176.117 0.134 0.000 1.068 198 I CA 2.338 63.628 61.300 -0.017 0.000 1.333 198 I CB -1.598 36.308 38.000 -0.157 0.000 1.054 198 I HN 0.394 nan 8.210 nan 0.000 0.402 199 T N -0.976 113.621 114.554 0.072 0.000 2.788 199 T HA -0.253 4.103 4.350 0.010 0.000 0.268 199 T C 1.727 176.451 174.700 0.039 0.000 1.044 199 T CA 1.649 63.800 62.100 0.085 0.000 1.139 199 T CB -0.569 68.330 68.868 0.051 0.000 0.867 199 T HN 0.466 nan 8.240 nan 0.000 0.454 200 E N 1.533 121.744 120.200 0.018 0.000 2.085 200 E HA -0.157 4.199 4.350 0.010 0.000 0.194 200 E C 2.054 178.650 176.600 -0.007 0.000 0.994 200 E CA 1.589 57.990 56.400 0.002 0.000 0.801 200 E CB -0.297 29.403 29.700 -0.000 0.000 0.743 200 E HN 0.868 nan 8.360 nan 0.000 0.453 201 I N -2.536 118.037 120.570 0.006 0.000 3.904 201 I HA 0.358 4.533 4.170 0.010 0.000 0.333 201 I C 1.275 177.312 176.117 -0.133 0.000 1.361 201 I CA 0.398 61.697 61.300 -0.002 0.000 1.116 201 I CB 0.378 38.418 38.000 0.067 0.000 1.028 201 I HN 0.049 nan 8.210 nan 0.000 0.398 202 G N 0.430 109.074 108.800 -0.259 0.000 3.020 202 G HA2 0.126 4.091 3.960 0.010 0.000 0.217 202 G HA3 0.126 4.091 3.960 0.010 0.000 0.217 202 G C 1.212 175.952 174.900 -0.267 0.000 1.144 202 G CA 0.056 44.752 45.100 -0.673 0.000 0.760 202 G HN 0.464 nan 8.290 nan 0.000 0.548 203 Q N 0.073 119.798 119.800 -0.126 0.000 2.387 203 Q HA 0.092 4.438 4.340 0.010 0.000 0.212 203 Q C 2.127 178.087 176.000 -0.067 0.000 0.925 203 Q CA 0.603 56.365 55.803 -0.069 0.000 0.901 203 Q CB 0.190 28.909 28.738 -0.032 0.000 1.020 203 Q HN 0.474 nan 8.270 nan 0.000 0.545 204 K N 0.413 120.773 120.400 -0.067 0.000 2.379 204 K HA 0.160 4.485 4.320 0.010 0.000 0.194 204 K C 0.046 176.584 176.600 -0.104 0.000 1.031 204 K CA 0.404 56.651 56.287 -0.067 0.000 1.037 204 K CB 0.494 32.966 32.500 -0.047 0.000 0.824 204 K HN 0.088 nan 8.250 nan 0.000 0.516 205 E N 0.216 120.339 120.200 -0.129 0.000 2.392 205 E HA 0.256 4.612 4.350 0.010 0.000 0.269 205 E C -1.095 175.360 176.600 -0.242 0.000 0.924 205 E CA -1.386 54.846 56.400 -0.279 0.000 0.784 205 E CB 0.791 30.289 29.700 -0.337 0.000 1.292 205 E HN 0.086 nan 8.360 nan 0.000 0.447 206 Y N -1.929 118.258 120.300 -0.189 0.000 3.037 206 Y HA -0.158 4.398 4.550 0.009 0.000 0.204 206 Y C -2.004 173.777 175.900 -0.198 0.000 1.275 206 Y CA -0.005 57.966 58.100 -0.214 0.000 1.066 206 Y CB -1.813 36.409 38.460 -0.398 0.000 1.305 206 Y HN 0.534 nan 8.280 nan 0.000 0.499 207 P HA -0.053 nan 4.420 nan 0.000 0.229 207 P C 1.137 178.440 177.300 0.004 0.000 1.160 207 P CA 1.218 64.298 63.100 -0.034 0.000 0.777 207 P CB 0.341 32.014 31.700 -0.045 0.000 0.814 208 D N -0.649 119.764 120.400 0.022 0.000 2.312 208 D HA 0.021 4.667 4.640 0.010 0.000 0.211 208 D C 0.895 177.238 176.300 0.072 0.000 0.964 208 D CA 0.669 54.693 54.000 0.041 0.000 0.877 208 D CB 0.069 40.893 40.800 0.039 0.000 0.924 208 D HN 0.238 nan 8.370 nan 0.000 0.515 209 I N 1.187 121.817 120.570 0.099 0.000 2.437 209 I HA 0.112 4.288 4.170 0.010 0.000 0.298 209 I C -0.045 176.158 176.117 0.144 0.000 0.984 209 I CA -0.768 60.622 61.300 0.151 0.000 1.214 209 I CB 1.402 39.556 38.000 0.258 0.000 1.365 209 I HN -0.376 nan 8.210 nan 0.000 0.469 210 D N 5.557 126.048 120.400 0.152 0.000 2.352 210 D HA 0.231 4.877 4.640 0.010 0.000 0.245 210 D C -0.252 176.159 176.300 0.186 0.000 1.224 210 D CA 0.016 54.098 54.000 0.137 0.000 0.879 210 D CB 1.342 42.209 40.800 0.112 0.000 1.057 210 D HN 0.058 nan 8.370 nan 0.000 0.491 211 V N 1.952 121.977 119.914 0.186 0.000 2.567 211 V HA 0.623 4.749 4.120 0.010 0.000 0.289 211 V C 0.567 176.758 176.094 0.161 0.000 1.049 211 V CA -0.493 61.945 62.300 0.229 0.000 0.969 211 V CB 1.431 33.405 31.823 0.252 0.000 0.995 211 V HN 0.672 nan 8.190 nan 0.000 0.471 212 S N 2.201 117.999 115.700 0.164 0.000 2.615 212 S HA 0.760 5.236 4.470 0.010 0.000 0.269 212 S C -0.847 173.850 174.600 0.161 0.000 1.161 212 S CA -0.886 57.402 58.200 0.145 0.000 0.817 212 S CB 1.863 65.150 63.200 0.144 0.000 1.131 212 S HN 0.648 nan 8.310 nan 0.000 0.467 213 S N 0.266 116.070 115.700 0.174 0.000 2.648 213 S HA 0.876 5.351 4.470 0.010 0.000 0.305 213 S C -0.911 173.837 174.600 0.246 0.000 1.094 213 S CA -0.793 57.555 58.200 0.246 0.000 0.983 213 S CB 1.417 64.773 63.200 0.261 0.000 1.101 213 S HN 0.907 nan 8.310 nan 0.000 0.514 214 I N 0.944 121.659 120.570 0.242 0.000 2.787 214 I HA 0.400 4.576 4.170 0.010 0.000 0.294 214 I C -1.741 174.241 176.117 -0.225 0.000 1.365 214 I CA -0.932 60.407 61.300 0.066 0.000 1.029 214 I CB 1.146 39.206 38.000 0.101 0.000 1.313 214 I HN 0.627 nan 8.210 nan 0.000 0.431 215 I N 7.451 127.838 120.570 -0.306 0.000 2.496 215 I HA 0.078 4.254 4.170 0.010 0.000 0.285 215 I C 1.349 177.246 176.117 -0.366 0.000 1.080 215 I CA -0.093 60.909 61.300 -0.496 0.000 1.404 215 I CB 1.539 39.350 38.000 -0.316 0.000 1.403 215 I HN 0.541 nan 8.210 nan 0.000 0.539 216 V N 6.243 125.865 119.914 -0.487 0.000 2.324 216 V HA -0.310 3.816 4.120 0.010 0.000 0.250 216 V C 2.134 178.040 176.094 -0.313 0.000 1.060 216 V CA 2.816 64.824 62.300 -0.488 0.000 1.042 216 V CB -0.524 30.748 31.823 -0.918 0.000 0.650 216 V HN 1.028 nan 8.190 nan 0.000 0.450 217 D N -0.584 119.661 120.400 -0.258 0.000 2.097 217 D HA -0.255 4.391 4.640 0.010 0.000 0.197 217 D C 2.062 178.297 176.300 -0.110 0.000 0.984 217 D CA 1.955 55.859 54.000 -0.160 0.000 0.826 217 D CB -1.212 39.512 40.800 -0.126 0.000 0.973 217 D HN 0.647 nan 8.370 nan 0.000 0.460 218 N N 0.933 119.572 118.700 -0.101 0.000 2.244 218 N HA -0.124 4.622 4.740 0.010 0.000 0.183 218 N C 1.907 177.414 175.510 -0.005 0.000 1.016 218 N CA 1.230 54.253 53.050 -0.044 0.000 0.866 218 N CB -0.016 38.450 38.487 -0.034 0.000 0.980 218 N HN 0.224 nan 8.380 nan 0.000 0.430 219 A N 0.566 123.354 122.820 -0.054 0.000 1.902 219 A HA -0.086 4.240 4.320 0.010 0.000 0.217 219 A C 2.421 179.971 177.584 -0.057 0.000 1.181 219 A CA 1.689 53.695 52.037 -0.052 0.000 0.623 219 A CB -0.750 18.123 19.000 -0.210 0.000 0.818 219 A HN 0.387 nan 8.150 nan 0.000 0.443 220 S N -0.912 114.732 115.700 -0.095 0.000 2.400 220 S HA -0.174 4.302 4.470 0.010 0.000 0.232 220 S C 1.995 176.579 174.600 -0.026 0.000 1.025 220 S CA 1.657 59.810 58.200 -0.078 0.000 0.993 220 S CB -0.335 62.812 63.200 -0.088 0.000 0.808 220 S HN 0.645 nan 8.310 nan 0.000 0.478 221 M N 0.656 120.253 119.600 -0.005 0.000 2.160 221 M HA -0.096 4.390 4.480 0.010 0.000 0.264 221 M C 2.138 178.468 176.300 0.049 0.000 1.073 221 M CA 1.357 56.663 55.300 0.011 0.000 1.142 221 M CB -0.109 32.492 32.600 0.003 0.000 1.358 221 M HN 0.124 nan 8.290 nan 0.000 0.422 222 Q N 0.366 120.231 119.800 0.109 0.000 2.084 222 Q HA -0.060 4.286 4.340 0.010 0.000 0.202 222 Q C 1.981 178.107 176.000 0.210 0.000 0.978 222 Q CA 2.276 58.169 55.803 0.151 0.000 0.844 222 Q CB -0.509 28.358 28.738 0.215 0.000 0.898 222 Q HN 0.662 nan 8.270 nan 0.000 0.426 223 A N -0.634 122.352 122.820 0.276 0.000 1.940 223 A HA -0.171 4.155 4.320 0.010 0.000 0.219 223 A C 2.241 179.856 177.584 0.052 0.000 1.176 223 A CA 1.723 53.873 52.037 0.188 0.000 0.631 223 A CB -0.707 18.292 19.000 -0.001 0.000 0.814 223 A HN 0.266 nan 8.150 nan 0.000 0.446 224 V N -1.218 118.708 119.914 0.021 0.000 2.649 224 V HA -0.023 4.103 4.120 0.010 0.000 0.248 224 V C 2.760 178.854 176.094 -0.001 0.000 1.054 224 V CA 1.720 64.015 62.300 -0.009 0.000 1.073 224 V CB -0.225 31.588 31.823 -0.016 0.000 0.699 224 V HN 0.622 nan 8.190 nan 0.000 0.463 225 A N -0.914 121.913 122.820 0.012 0.000 1.973 225 A HA 0.166 4.492 4.320 0.010 0.000 0.210 225 A C 1.282 178.871 177.584 0.008 0.000 1.200 225 A CA 0.485 52.526 52.037 0.008 0.000 0.707 225 A CB 0.208 19.213 19.000 0.008 0.000 0.862 225 A HN 0.429 nan 8.150 nan 0.000 0.461 226 K N -0.438 119.964 120.400 0.003 0.000 3.050 226 K HA 0.248 4.573 4.320 0.010 0.000 0.185 226 K C -2.597 173.968 176.600 -0.059 0.000 1.147 226 K CA -1.190 55.089 56.287 -0.013 0.000 0.916 226 K CB 1.769 34.249 32.500 -0.034 0.000 1.119 226 K HN 0.084 nan 8.250 nan 0.000 0.605 227 P HA -0.049 nan 4.420 nan 0.000 0.229 227 P C 0.495 177.743 177.300 -0.087 0.000 1.160 227 P CA 0.841 63.923 63.100 -0.030 0.000 0.777 227 P CB 0.183 31.814 31.700 -0.115 0.000 0.814 228 H N -0.053 119.006 119.070 -0.019 0.000 2.521 228 H HA -0.082 4.480 4.556 0.010 0.000 0.286 228 H C 2.128 177.411 175.328 -0.075 0.000 1.034 228 H CA 0.993 57.033 56.048 -0.014 0.000 1.278 228 H CB -0.309 29.447 29.762 -0.011 0.000 1.386 228 H HN 0.320 nan 8.280 nan 0.000 0.567 229 Q N 0.403 120.118 119.800 -0.142 0.000 2.436 229 Q HA -0.053 4.293 4.340 0.010 0.000 0.209 229 Q C -0.359 175.444 176.000 -0.329 0.000 0.965 229 Q CA 0.505 56.129 55.803 -0.298 0.000 0.910 229 Q CB 0.135 28.576 28.738 -0.495 0.000 0.980 229 Q HN 0.350 nan 8.270 nan 0.000 0.491 230 F N 0.545 120.526 119.950 0.051 0.000 2.397 230 F HA 0.269 4.802 4.527 0.010 0.000 0.331 230 F C 0.872 176.712 175.800 0.066 0.000 1.090 230 F CA -0.960 57.069 58.000 0.048 0.000 1.065 230 F CB 1.497 40.511 39.000 0.023 0.000 1.184 230 F HN -0.059 nan 8.300 nan 0.000 0.499 231 D N 0.620 121.193 120.400 0.288 0.000 3.203 231 D HA 0.155 4.801 4.640 0.010 0.000 0.249 231 D C -0.687 175.719 176.300 0.177 0.000 1.522 231 D CA 0.800 54.919 54.000 0.199 0.000 1.248 231 D CB 0.662 41.562 40.800 0.166 0.000 1.126 231 D HN 0.131 nan 8.370 nan 0.000 0.326 232 V N 2.330 122.333 119.914 0.148 0.000 2.604 232 V HA 0.450 4.575 4.120 0.010 0.000 0.305 232 V C -0.415 175.707 176.094 0.047 0.000 1.043 232 V CA -0.711 61.645 62.300 0.093 0.000 0.888 232 V CB 2.146 34.015 31.823 0.076 0.000 0.995 232 V HN 0.171 nan 8.190 nan 0.000 0.429 233 L N 5.122 126.348 121.223 0.004 0.000 2.333 233 L HA 0.663 5.009 4.340 0.010 0.000 0.280 233 L C -0.822 176.039 176.870 -0.016 0.000 1.004 233 L CA -0.840 53.980 54.840 -0.033 0.000 0.820 233 L CB 2.028 44.016 42.059 -0.117 0.000 1.247 233 L HN 0.358 nan 8.230 nan 0.000 0.416 234 V N 1.341 121.266 119.914 0.018 0.000 2.398 234 V HA 0.699 4.825 4.120 0.010 0.000 0.286 234 V C 0.271 176.509 176.094 0.239 0.000 1.026 234 V CA -0.416 61.933 62.300 0.081 0.000 0.868 234 V CB 1.440 33.276 31.823 0.022 0.000 0.982 234 V HN 0.927 nan 8.190 nan 0.000 0.443 235 T N 3.021 117.695 114.554 0.200 0.000 2.883 235 T HA 0.698 5.054 4.350 0.010 0.000 0.301 235 T C -3.175 171.441 174.700 -0.141 0.000 1.158 235 T CA -2.217 59.916 62.100 0.055 0.000 1.007 235 T CB 2.666 71.535 68.868 0.000 0.000 1.186 235 T HN 0.376 nan 8.240 nan 0.000 0.499 236 P HA 0.201 nan 4.420 nan 0.000 0.274 236 P C 1.275 178.268 177.300 -0.512 0.000 1.256 236 P CA -0.343 62.406 63.100 -0.586 0.000 0.795 236 P CB 0.417 31.596 31.700 -0.867 0.000 1.038 237 S N 0.071 115.461 115.700 -0.517 0.000 2.393 237 S HA -0.313 4.163 4.470 0.010 0.000 0.234 237 S C 1.776 175.949 174.600 -0.712 0.000 1.064 237 S CA 1.951 59.693 58.200 -0.762 0.000 1.088 237 S CB -1.258 61.301 63.200 -1.068 0.000 0.939 237 S HN 0.340 nan 8.310 nan 0.000 0.448 238 M N 1.253 120.530 119.600 -0.539 0.000 2.073 238 M HA 0.098 4.584 4.480 0.010 0.000 0.259 238 M C 1.817 178.035 176.300 -0.136 0.000 1.079 238 M CA 1.326 56.463 55.300 -0.271 0.000 1.131 238 M CB -1.161 31.295 32.600 -0.240 0.000 1.316 238 M HN 0.309 nan 8.290 nan 0.000 0.415 239 Y N -0.100 120.100 120.300 -0.166 0.000 2.365 239 Y HA -0.007 4.547 4.550 0.008 0.000 0.287 239 Y C 2.401 178.213 175.900 -0.147 0.000 1.162 239 Y CA 0.935 58.944 58.100 -0.152 0.000 1.260 239 Y CB -2.158 36.195 38.460 -0.177 0.000 0.976 239 Y HN 0.389 nan 8.280 nan 0.000 0.548 240 G N -1.340 107.424 108.800 -0.061 0.000 2.430 240 G HA2 -0.148 3.818 3.960 0.010 0.000 0.216 240 G HA3 -0.148 3.818 3.960 0.010 0.000 0.216 240 G C 1.770 176.637 174.900 -0.055 0.000 1.146 240 G CA 1.099 46.154 45.100 -0.076 0.000 0.793 240 G HN 0.341 nan 8.290 nan 0.000 0.537 241 T N 1.269 115.782 114.554 -0.068 0.000 2.788 241 T HA -0.003 4.353 4.350 0.010 0.000 0.268 241 T C 2.333 177.035 174.700 0.003 0.000 1.044 241 T CA 0.726 62.817 62.100 -0.014 0.000 1.139 241 T CB -0.087 68.799 68.868 0.031 0.000 0.867 241 T HN 0.221 nan 8.240 nan 0.000 0.454 242 I N 0.421 120.994 120.570 0.004 0.000 2.235 242 I HA -0.051 4.125 4.170 0.010 0.000 0.241 242 I C 2.244 178.327 176.117 -0.058 0.000 1.085 242 I CA 1.079 62.374 61.300 -0.008 0.000 1.378 242 I CB -0.324 37.682 38.000 0.010 0.000 1.076 242 I HN 0.176 nan 8.210 nan 0.000 0.415 243 L N 0.591 121.766 121.223 -0.079 0.000 2.083 243 L HA -0.118 4.228 4.340 0.010 0.000 0.209 243 L C 2.689 179.431 176.870 -0.214 0.000 1.083 243 L CA 1.385 56.132 54.840 -0.154 0.000 0.752 243 L CB -1.202 40.757 42.059 -0.167 0.000 0.899 243 L HN 0.333 nan 8.230 nan 0.000 0.433 244 G N 0.397 109.132 108.800 -0.108 0.000 2.514 244 G HA2 -0.315 3.651 3.960 0.010 0.000 0.217 244 G HA3 -0.315 3.651 3.960 0.010 0.000 0.217 244 G C 1.376 176.185 174.900 -0.152 0.000 1.198 244 G CA 0.946 46.022 45.100 -0.041 0.000 0.780 244 G HN 0.328 nan 8.290 nan 0.000 0.565 245 N N 0.586 119.258 118.700 -0.047 0.000 2.223 245 N HA -0.029 4.717 4.740 0.010 0.000 0.185 245 N C 2.276 177.724 175.510 -0.104 0.000 1.016 245 N CA 0.692 53.739 53.050 -0.005 0.000 0.863 245 N CB -0.187 38.344 38.487 0.072 0.000 0.983 245 N HN 0.379 nan 8.380 nan 0.000 0.429 246 I N 0.657 121.128 120.570 -0.164 0.000 2.163 246 I HA -0.209 3.967 4.170 0.010 0.000 0.243 246 I C 2.429 178.370 176.117 -0.292 0.000 1.085 246 I CA 1.441 62.631 61.300 -0.183 0.000 1.347 246 I CB -0.667 37.231 38.000 -0.171 0.000 1.044 246 I HN 0.150 nan 8.210 nan 0.000 0.408 247 G N 0.264 108.711 108.800 -0.588 0.000 2.422 247 G HA2 -0.200 3.766 3.960 0.010 0.000 0.218 247 G HA3 -0.200 3.766 3.960 0.010 0.000 0.218 247 G C 1.865 176.409 174.900 -0.592 0.000 1.146 247 G CA 0.793 45.328 45.100 -0.941 0.000 0.769 247 G HN 0.498 nan 8.290 nan 0.000 0.547 248 A N 1.359 123.960 122.820 -0.365 0.000 1.883 248 A HA 0.188 4.514 4.320 0.010 0.000 0.217 248 A C 2.848 180.460 177.584 0.047 0.000 1.186 248 A CA 2.495 54.612 52.037 0.134 0.000 0.624 248 A CB -0.947 18.180 19.000 0.212 0.000 0.822 248 A HN 0.811 nan 8.150 nan 0.000 0.444 249 A N -0.346 122.458 122.820 -0.027 0.000 1.877 249 A HA -0.067 4.259 4.320 0.010 0.000 0.216 249 A C 2.148 179.717 177.584 -0.024 0.000 1.186 249 A CA 1.508 53.529 52.037 -0.026 0.000 0.620 249 A CB -0.716 18.259 19.000 -0.041 0.000 0.822 249 A HN 0.483 nan 8.150 nan 0.000 0.443 250 L N -0.466 120.725 121.223 -0.053 0.000 2.189 250 L HA -0.207 4.139 4.340 0.010 0.000 0.214 250 L C 2.300 179.170 176.870 0.000 0.000 1.097 250 L CA 1.777 56.592 54.840 -0.042 0.000 0.764 250 L CB -0.469 41.542 42.059 -0.080 0.000 0.900 250 L HN 0.747 nan 8.230 nan 0.000 0.436 251 I N -5.606 114.986 120.570 0.037 0.000 4.057 251 I HA 0.409 4.585 4.170 0.010 0.000 0.334 251 I C 1.337 177.483 176.117 0.048 0.000 1.308 251 I CA 0.635 61.974 61.300 0.066 0.000 1.125 251 I CB 0.680 38.758 38.000 0.130 0.000 1.034 251 I HN 0.098 nan 8.210 nan 0.000 0.401 252 G N 0.628 109.446 108.800 0.031 0.000 3.514 252 G HA2 0.267 4.233 3.960 0.010 0.000 0.197 252 G HA3 0.267 4.233 3.960 0.010 0.000 0.197 252 G C 0.403 175.304 174.900 0.001 0.000 1.098 252 G CA -0.115 44.992 45.100 0.011 0.000 0.884 252 G HN 1.134 nan 8.290 nan 0.000 0.433 253 G N -0.727 108.085 108.800 0.021 0.000 2.356 253 G HA2 0.500 4.466 3.960 0.010 0.000 0.300 253 G HA3 0.500 4.466 3.960 0.010 0.000 0.300 253 G C -2.563 172.363 174.900 0.044 0.000 1.331 253 G CA 0.364 45.470 45.100 0.010 0.000 0.905 253 G HN 0.198 nan 8.290 nan 0.000 0.587 254 P HA 0.100 nan 4.420 nan 0.000 0.230 254 P C 1.617 178.948 177.300 0.052 0.000 1.158 254 P CA 1.512 64.671 63.100 0.097 0.000 0.769 254 P CB 0.166 31.931 31.700 0.108 0.000 0.807 255 G N -1.058 107.745 108.800 0.004 0.000 2.985 255 G HA2 0.024 3.990 3.960 0.010 0.000 0.209 255 G HA3 0.024 3.990 3.960 0.010 0.000 0.209 255 G C 0.914 175.795 174.900 -0.031 0.000 1.165 255 G CA 0.054 45.138 45.100 -0.027 0.000 0.776 255 G HN 0.255 nan 8.290 nan 0.000 0.541 256 L N 0.474 121.692 121.223 -0.008 0.000 2.808 256 L HA 0.304 4.650 4.340 0.010 0.000 0.246 256 L C -0.261 176.606 176.870 -0.004 0.000 1.153 256 L CA -0.093 54.739 54.840 -0.012 0.000 0.956 256 L CB 1.039 43.095 42.059 -0.005 0.000 1.270 256 L HN -0.140 nan 8.230 nan 0.000 0.528 257 V N 1.154 121.063 119.914 -0.008 0.000 2.347 257 V HA 0.557 4.683 4.120 0.010 0.000 0.280 257 V C 0.588 176.625 176.094 -0.096 0.000 1.021 257 V CA -0.674 61.580 62.300 -0.078 0.000 0.847 257 V CB 1.254 33.030 31.823 -0.079 0.000 0.990 257 V HN 0.217 nan 8.190 nan 0.000 0.444 258 A N 4.023 126.782 122.820 -0.103 0.000 2.340 258 A HA 0.859 5.185 4.320 0.010 0.000 0.268 258 A C 0.522 178.046 177.584 -0.100 0.000 1.100 258 A CA 0.293 52.296 52.037 -0.057 0.000 0.803 258 A CB 0.806 19.805 19.000 -0.002 0.000 1.043 258 A HN 1.132 nan 8.150 nan 0.000 0.488 259 G N -1.015 107.758 108.800 -0.045 0.000 2.690 259 G HA2 0.811 4.777 3.960 0.010 0.000 0.293 259 G HA3 0.811 4.777 3.960 0.010 0.000 0.293 259 G C -0.952 173.932 174.900 -0.026 0.000 1.399 259 G CA 0.069 45.126 45.100 -0.071 0.000 0.890 259 G HN 1.807 nan 8.290 nan 0.000 0.485 260 A N 0.708 123.452 122.820 -0.126 0.000 2.574 260 A HA 0.796 5.122 4.320 0.010 0.000 0.297 260 A C -1.486 175.744 177.584 -0.590 0.000 1.062 260 A CA -0.847 50.938 52.037 -0.420 0.000 0.686 260 A CB 1.882 20.661 19.000 -0.368 0.000 1.285 260 A HN 0.524 nan 8.150 nan 0.000 0.403 261 N N 0.256 118.407 118.700 -0.914 0.000 2.342 261 N HA 0.748 5.494 4.740 0.010 0.000 0.293 261 N C -1.702 173.194 175.510 -1.024 0.000 1.026 261 N CA -0.044 52.568 53.050 -0.729 0.000 0.857 261 N CB 1.102 39.317 38.487 -0.452 0.000 1.256 261 N HN 0.460 nan 8.380 nan 0.000 0.484 262 F N 0.008 119.672 119.950 -0.477 0.000 2.507 262 F HA 0.687 5.219 4.527 0.009 0.000 0.325 262 F C 1.113 176.574 175.800 -0.564 0.000 1.116 262 F CA -0.686 57.055 58.000 -0.431 0.000 0.930 262 F CB 2.045 40.884 39.000 -0.269 0.000 1.146 262 F HN 0.408 nan 8.300 nan 0.000 0.447 263 G N 1.550 110.273 108.800 -0.129 0.000 2.932 263 G HA2 0.378 4.344 3.960 0.010 0.000 0.283 263 G HA3 0.378 4.344 3.960 0.010 0.000 0.283 263 G C 0.347 175.288 174.900 0.070 0.000 1.336 263 G CA -0.794 44.261 45.100 -0.076 0.000 1.056 263 G HN 0.665 nan 8.290 nan 0.000 0.522 264 R N -1.104 119.487 120.500 0.152 0.000 2.075 264 R HA -0.022 4.324 4.340 0.010 0.000 0.232 264 R C 1.151 177.447 176.300 -0.007 0.000 1.126 264 R CA 2.144 58.318 56.100 0.122 0.000 0.963 264 R CB -0.059 30.313 30.300 0.121 0.000 0.858 264 R HN 0.464 nan 8.270 nan 0.000 0.435 265 D N -1.285 118.979 120.400 -0.226 0.000 2.324 265 D HA 0.031 4.677 4.640 0.010 0.000 0.212 265 D C -0.029 176.048 176.300 -0.372 0.000 0.984 265 D CA 0.700 54.443 54.000 -0.428 0.000 0.885 265 D CB 0.236 40.524 40.800 -0.853 0.000 0.996 265 D HN 0.198 nan 8.370 nan 0.000 0.505 266 Y N 0.156 120.508 120.300 0.085 0.000 2.602 266 Y HA 0.655 5.210 4.550 0.010 0.000 0.330 266 Y C 0.031 175.924 175.900 -0.013 0.000 1.114 266 Y CA -1.500 56.627 58.100 0.046 0.000 1.182 266 Y CB 1.655 40.120 38.460 0.007 0.000 1.305 266 Y HN -0.233 nan 8.280 nan 0.000 0.502 267 A N 0.759 123.623 122.820 0.073 0.000 2.437 267 A HA 0.690 5.016 4.320 0.010 0.000 0.293 267 A C -1.974 175.373 177.584 -0.395 0.000 1.038 267 A CA -0.572 51.263 52.037 -0.336 0.000 0.708 267 A CB 0.951 19.680 19.000 -0.452 0.000 1.251 267 A HN 0.453 nan 8.150 nan 0.000 0.409 268 V N 2.609 122.160 119.914 -0.605 0.000 2.487 268 V HA 0.541 4.667 4.120 0.010 0.000 0.298 268 V C -1.076 174.635 176.094 -0.637 0.000 1.028 268 V CA -0.323 61.730 62.300 -0.413 0.000 0.860 268 V CB 1.253 32.929 31.823 -0.244 0.000 0.991 268 V HN 0.721 nan 8.190 nan 0.000 0.427 269 F N 3.940 123.749 119.950 -0.235 0.000 2.415 269 F HA 0.646 5.180 4.527 0.011 0.000 0.348 269 F C 0.550 176.240 175.800 -0.184 0.000 1.119 269 F CA -0.306 57.562 58.000 -0.219 0.000 1.069 269 F CB 1.396 40.303 39.000 -0.156 0.000 1.124 269 F HN 0.656 nan 8.300 nan 0.000 0.472 270 E N 3.361 123.535 120.200 -0.044 0.000 2.456 270 E HA 0.585 4.941 4.350 0.010 0.000 0.276 270 E C -3.198 173.362 176.600 -0.067 0.000 0.981 270 E CA -2.869 53.479 56.400 -0.085 0.000 0.814 270 E CB 2.058 31.675 29.700 -0.139 0.000 1.382 270 E HN 0.103 nan 8.360 nan 0.000 0.459 271 P HA 0.078 nan 4.420 nan 0.000 0.268 271 P C 0.515 177.774 177.300 -0.068 0.000 1.205 271 P CA 0.292 63.358 63.100 -0.057 0.000 0.771 271 P CB 0.725 32.398 31.700 -0.045 0.000 0.858 272 G N 1.042 109.791 108.800 -0.086 0.000 2.744 272 G HA2 -0.139 3.827 3.960 0.010 0.000 0.211 272 G HA3 -0.139 3.827 3.960 0.010 0.000 0.211 272 G C 1.428 176.303 174.900 -0.043 0.000 1.143 272 G CA 0.470 45.492 45.100 -0.130 0.000 0.788 272 G HN 0.515 nan 8.290 nan 0.000 0.534 273 S N -0.518 115.196 115.700 0.023 0.000 2.499 273 S HA 0.171 4.647 4.470 0.010 0.000 0.225 273 S C 1.184 175.788 174.600 0.007 0.000 1.050 273 S CA -0.014 58.260 58.200 0.124 0.000 0.928 273 S CB 0.018 63.353 63.200 0.225 0.000 0.803 273 S HN 0.258 nan 8.310 nan 0.000 0.506 274 R N 1.602 122.075 120.500 -0.045 0.000 3.157 274 R HA -0.082 4.264 4.340 0.010 0.000 0.259 274 R C -1.408 174.688 176.300 -0.341 0.000 1.018 274 R CA 0.469 56.480 56.100 -0.148 0.000 0.678 274 R CB -2.256 27.955 30.300 -0.148 0.000 1.225 274 R HN 0.497 nan 8.270 nan 0.000 0.408 275 H N -1.204 117.875 119.070 0.016 0.000 2.717 275 H HA 0.293 4.855 4.556 0.010 0.000 0.366 275 H C 0.937 176.275 175.328 0.016 0.000 1.132 275 H CA -0.347 55.714 56.048 0.022 0.000 1.180 275 H CB 1.840 31.614 29.762 0.019 0.000 1.678 275 H HN -0.025 nan 8.280 nan 0.000 0.537 276 V N 1.033 121.042 119.914 0.157 0.000 2.788 276 V HA 0.038 4.164 4.120 0.010 0.000 0.251 276 V C 1.648 177.786 176.094 0.074 0.000 1.068 276 V CA 1.063 63.426 62.300 0.106 0.000 1.090 276 V CB -0.482 31.435 31.823 0.157 0.000 0.710 276 V HN 1.129 nan 8.190 nan 0.000 0.467 277 G N 0.587 109.435 108.800 0.080 0.000 2.249 277 G HA2 -0.296 3.670 3.960 0.010 0.000 0.273 277 G HA3 -0.296 3.670 3.960 0.010 0.000 0.273 277 G C 0.730 175.640 174.900 0.017 0.000 1.036 277 G CA 0.722 45.842 45.100 0.033 0.000 0.824 277 G HN 0.407 nan 8.290 nan 0.000 0.504 278 L N 0.278 121.517 121.223 0.026 0.000 2.051 278 L HA -0.216 4.130 4.340 0.010 0.000 0.214 278 L C 3.023 179.880 176.870 -0.021 0.000 1.076 278 L CA 2.560 57.393 54.840 -0.011 0.000 0.758 278 L CB -0.412 41.620 42.059 -0.046 0.000 0.890 278 L HN 0.687 nan 8.230 nan 0.000 0.433 279 D N 0.839 121.231 120.400 -0.013 0.000 2.182 279 D HA -0.228 4.418 4.640 0.010 0.000 0.201 279 D C 1.485 177.774 176.300 -0.018 0.000 0.986 279 D CA 1.528 55.518 54.000 -0.017 0.000 0.847 279 D CB -0.388 40.404 40.800 -0.014 0.000 0.942 279 D HN 0.635 nan 8.370 nan 0.000 0.467 280 I N -2.495 118.065 120.570 -0.017 0.000 3.805 280 I HA 0.283 4.459 4.170 0.010 0.000 0.337 280 I C 0.279 176.385 176.117 -0.018 0.000 1.539 280 I CA -0.944 60.345 61.300 -0.019 0.000 1.176 280 I CB -0.144 37.843 38.000 -0.022 0.000 1.248 280 I HN -0.277 nan 8.210 nan 0.000 0.437 281 K N 2.183 122.572 120.400 -0.019 0.000 2.379 281 K HA 0.321 4.647 4.320 0.010 0.000 0.284 281 K C 1.195 177.784 176.600 -0.017 0.000 1.044 281 K CA 1.013 57.289 56.287 -0.019 0.000 0.974 281 K CB 0.441 32.929 32.500 -0.020 0.000 0.962 281 K HN 0.592 nan 8.250 nan 0.000 0.474 282 G N 3.274 112.064 108.800 -0.017 0.000 2.179 282 G HA2 -0.288 3.678 3.960 0.010 0.000 0.260 282 G HA3 -0.288 3.678 3.960 0.010 0.000 0.260 282 G C 0.575 175.468 174.900 -0.011 0.000 0.977 282 G CA 0.492 45.583 45.100 -0.014 0.000 0.641 282 G HN 0.742 nan 8.290 nan 0.000 0.533 283 Q N -0.475 119.317 119.800 -0.012 0.000 2.392 283 Q HA 0.144 4.490 4.340 0.010 0.000 0.203 283 Q C 1.491 177.487 176.000 -0.007 0.000 0.917 283 Q CA 0.302 56.099 55.803 -0.010 0.000 0.939 283 Q CB 0.181 28.911 28.738 -0.013 0.000 1.063 283 Q HN 0.465 nan 8.270 nan 0.000 0.516 284 N N 0.281 118.976 118.700 -0.008 0.000 2.714 284 N HA -0.167 4.579 4.740 0.010 0.000 0.250 284 N C 0.384 175.893 175.510 -0.002 0.000 1.117 284 N CA 0.906 53.955 53.050 -0.002 0.000 0.719 284 N CB -1.175 37.315 38.487 0.005 0.000 1.081 284 N HN 0.327 nan 8.380 nan 0.000 0.557 285 V N -3.067 116.840 119.914 -0.012 0.000 3.471 285 V HA 0.594 4.720 4.120 0.010 0.000 0.258 285 V C 1.234 177.307 176.094 -0.035 0.000 1.192 285 V CA 0.769 63.058 62.300 -0.019 0.000 1.116 285 V CB 0.024 31.834 31.823 -0.022 0.000 0.792 285 V HN 0.475 nan 8.190 nan 0.000 0.459 286 A N 2.183 124.983 122.820 -0.034 0.000 2.448 286 A HA 0.352 4.678 4.320 0.010 0.000 0.239 286 A C 0.288 177.830 177.584 -0.071 0.000 1.080 286 A CA 0.429 52.438 52.037 -0.048 0.000 0.779 286 A CB -0.181 18.796 19.000 -0.037 0.000 1.026 286 A HN 0.633 nan 8.150 nan 0.000 0.499 287 N N 0.486 119.128 118.700 -0.096 0.000 2.424 287 N HA 0.464 5.210 4.740 0.010 0.000 0.271 287 N C -2.460 172.996 175.510 -0.092 0.000 0.985 287 N CA -2.284 50.670 53.050 -0.160 0.000 0.921 287 N CB 1.717 40.079 38.487 -0.209 0.000 1.149 287 N HN 0.176 nan 8.380 nan 0.000 0.492 288 P HA 0.183 nan 4.420 nan 0.000 0.261 288 P C 0.743 178.083 177.300 0.068 0.000 1.268 288 P CA 0.134 63.254 63.100 0.033 0.000 0.833 288 P CB 0.396 32.156 31.700 0.099 0.000 1.231 289 T N 0.275 114.863 114.554 0.057 0.000 2.653 289 T HA -0.239 4.117 4.350 0.010 0.000 0.268 289 T C 1.898 176.618 174.700 0.033 0.000 1.035 289 T CA 2.110 64.262 62.100 0.086 0.000 1.154 289 T CB -0.880 67.990 68.868 0.004 0.000 0.862 289 T HN 0.113 nan 8.240 nan 0.000 0.441 290 A N 1.629 124.447 122.820 -0.003 0.000 1.859 290 A HA -0.213 4.113 4.320 0.010 0.000 0.218 290 A C 2.295 179.871 177.584 -0.013 0.000 1.209 290 A CA 2.450 54.480 52.037 -0.012 0.000 0.639 290 A CB -0.944 18.045 19.000 -0.018 0.000 0.835 290 A HN 0.408 nan 8.150 nan 0.000 0.450 291 M N 0.059 119.642 119.600 -0.028 0.000 2.082 291 M HA -0.129 4.357 4.480 0.010 0.000 0.258 291 M C 1.900 178.171 176.300 -0.048 0.000 1.069 291 M CA 1.755 57.021 55.300 -0.057 0.000 1.102 291 M CB -0.774 31.772 32.600 -0.090 0.000 1.336 291 M HN 0.452 nan 8.290 nan 0.000 0.404 292 I N -1.001 119.562 120.570 -0.013 0.000 2.179 292 I HA -0.333 3.843 4.170 0.010 0.000 0.242 292 I C 2.258 178.401 176.117 0.044 0.000 1.088 292 I CA 1.155 62.463 61.300 0.013 0.000 1.357 292 I CB -0.653 37.385 38.000 0.062 0.000 1.051 292 I HN 0.294 nan 8.210 nan 0.000 0.409 293 L N 0.516 121.771 121.223 0.054 0.000 2.083 293 L HA -0.180 4.166 4.340 0.010 0.000 0.209 293 L C 2.761 179.664 176.870 0.054 0.000 1.083 293 L CA 1.872 56.756 54.840 0.075 0.000 0.752 293 L CB -0.596 41.508 42.059 0.077 0.000 0.899 293 L HN 0.399 nan 8.230 nan 0.000 0.433 294 S N -1.542 114.177 115.700 0.031 0.000 2.453 294 S HA -0.141 4.335 4.470 0.010 0.000 0.231 294 S C 2.098 176.687 174.600 -0.017 0.000 1.005 294 S CA 0.925 59.153 58.200 0.046 0.000 0.949 294 S CB -0.207 63.026 63.200 0.055 0.000 0.774 294 S HN 0.463 nan 8.310 nan 0.000 0.510 295 S N 2.656 118.337 115.700 -0.032 0.000 2.382 295 S HA -0.184 4.292 4.470 0.010 0.000 0.228 295 S C 2.177 176.783 174.600 0.009 0.000 1.027 295 S CA 2.009 60.177 58.200 -0.053 0.000 0.991 295 S CB -1.349 61.798 63.200 -0.089 0.000 0.823 295 S HN 0.797 nan 8.310 nan 0.000 0.469 296 T N 0.542 115.129 114.554 0.054 0.000 2.821 296 T HA 0.053 4.409 4.350 0.010 0.000 0.267 296 T C 1.928 176.624 174.700 -0.008 0.000 1.046 296 T CA 1.184 63.326 62.100 0.070 0.000 1.139 296 T CB -0.780 68.146 68.868 0.097 0.000 0.871 296 T HN 0.413 nan 8.240 nan 0.000 0.454 297 L N 0.086 121.286 121.223 -0.038 0.000 2.079 297 L HA -0.062 4.284 4.340 0.010 0.000 0.210 297 L C 2.949 179.632 176.870 -0.312 0.000 1.081 297 L CA 2.144 56.970 54.840 -0.024 0.000 0.752 297 L CB -0.531 41.611 42.059 0.138 0.000 0.896 297 L HN 0.426 nan 8.230 nan 0.000 0.433 298 M N -0.398 118.698 119.600 -0.839 0.000 2.132 298 M HA -0.203 4.283 4.480 0.010 0.000 0.263 298 M C 2.208 178.284 176.300 -0.373 0.000 1.065 298 M CA 1.657 56.214 55.300 -1.238 0.000 1.122 298 M CB 0.032 31.975 32.600 -1.095 0.000 1.365 298 M HN 0.160 nan 8.290 nan 0.000 0.411 299 L N 0.614 121.729 121.223 -0.180 0.000 1.970 299 L HA -0.278 4.068 4.340 0.010 0.000 0.212 299 L C 2.317 179.164 176.870 -0.039 0.000 1.071 299 L CA 1.434 56.218 54.840 -0.093 0.000 0.751 299 L CB -1.403 40.640 42.059 -0.026 0.000 0.889 299 L HN 0.381 nan 8.230 nan 0.000 0.432 300 N N -0.739 117.971 118.700 0.018 0.000 2.132 300 N HA -0.278 4.468 4.740 0.010 0.000 0.191 300 N C 1.808 177.381 175.510 0.105 0.000 1.015 300 N CA 1.875 54.970 53.050 0.074 0.000 0.864 300 N CB -0.436 38.125 38.487 0.124 0.000 1.006 300 N HN 0.457 nan 8.380 nan 0.000 0.430 301 H N 1.223 120.317 119.070 0.039 0.000 2.253 301 H HA -0.045 4.517 4.556 0.010 0.000 0.299 301 H C 1.203 176.551 175.328 0.033 0.000 1.064 301 H CA 1.497 57.624 56.048 0.132 0.000 1.264 301 H CB -0.340 29.612 29.762 0.316 0.000 1.371 301 H HN 0.074 nan 8.280 nan 0.000 0.493 302 L N -0.665 120.519 121.223 -0.066 0.000 2.798 302 L HA 0.332 4.678 4.340 0.010 0.000 0.254 302 L C 1.698 178.445 176.870 -0.204 0.000 1.176 302 L CA 0.780 55.444 54.840 -0.292 0.000 0.991 302 L CB -1.020 40.587 42.059 -0.754 0.000 1.225 302 L HN 0.576 nan 8.230 nan 0.000 0.420 303 G N -1.295 107.460 108.800 -0.074 0.000 2.234 303 G HA2 -0.333 3.633 3.960 0.010 0.000 0.260 303 G HA3 -0.333 3.633 3.960 0.010 0.000 0.260 303 G C 0.833 175.760 174.900 0.045 0.000 0.987 303 G CA 0.602 45.706 45.100 0.007 0.000 0.625 303 G HN 0.420 nan 8.290 nan 0.000 0.532 304 L N 0.423 121.668 121.223 0.035 0.000 1.886 304 L HA -0.101 4.245 4.340 0.010 0.000 0.226 304 L C 2.353 179.284 176.870 0.102 0.000 1.091 304 L CA 2.888 57.798 54.840 0.116 0.000 0.799 304 L CB -0.730 41.383 42.059 0.091 0.000 0.889 304 L HN 0.904 nan 8.230 nan 0.000 0.429 305 N N -1.575 117.183 118.700 0.097 0.000 2.946 305 N HA -0.302 4.444 4.740 0.010 0.000 0.223 305 N C 0.698 176.229 175.510 0.035 0.000 0.850 305 N CA 1.821 54.909 53.050 0.064 0.000 1.057 305 N CB -1.407 37.107 38.487 0.046 0.000 1.020 305 N HN 0.589 nan 8.380 nan 0.000 0.616 306 E N -0.483 119.719 120.200 0.003 0.000 2.047 306 E HA -0.019 4.337 4.350 0.010 0.000 0.191 306 E C 1.516 178.053 176.600 -0.104 0.000 0.987 306 E CA 1.890 58.233 56.400 -0.094 0.000 0.799 306 E CB -0.528 29.051 29.700 -0.202 0.000 0.752 306 E HN 0.640 nan 8.360 nan 0.000 0.449 307 Y N 1.006 121.273 120.300 -0.056 0.000 2.128 307 Y HA -0.243 4.313 4.550 0.010 0.000 0.284 307 Y C 2.469 178.342 175.900 -0.045 0.000 1.154 307 Y CA 1.082 59.137 58.100 -0.076 0.000 1.149 307 Y CB -0.547 37.824 38.460 -0.149 0.000 0.976 307 Y HN 0.086 nan 8.280 nan 0.000 0.505 308 A N -0.321 122.582 122.820 0.138 0.000 1.845 308 A HA -0.222 4.104 4.320 0.010 0.000 0.215 308 A C 2.284 179.908 177.584 0.067 0.000 1.195 308 A CA 2.377 54.471 52.037 0.094 0.000 0.616 308 A CB -1.406 17.637 19.000 0.072 0.000 0.832 308 A HN 0.405 nan 8.150 nan 0.000 0.443 309 T N -0.727 113.850 114.554 0.038 0.000 2.685 309 T HA -0.222 4.134 4.350 0.010 0.000 0.268 309 T C 2.013 176.721 174.700 0.012 0.000 1.034 309 T CA 1.861 63.969 62.100 0.013 0.000 1.149 309 T CB -0.265 68.600 68.868 -0.005 0.000 0.860 309 T HN 0.508 nan 8.240 nan 0.000 0.449 310 R N 0.540 121.048 120.500 0.014 0.000 2.126 310 R HA -0.012 4.334 4.340 0.010 0.000 0.224 310 R C 2.573 178.900 176.300 0.045 0.000 1.128 310 R CA 1.843 57.952 56.100 0.014 0.000 0.895 310 R CB -0.552 29.747 30.300 -0.001 0.000 0.817 310 R HN 0.543 nan 8.270 nan 0.000 0.435 311 I N 0.335 120.953 120.570 0.079 0.000 3.010 311 I HA -0.146 4.030 4.170 0.010 0.000 0.271 311 I C 1.840 178.020 176.117 0.105 0.000 1.293 311 I CA 1.765 63.121 61.300 0.094 0.000 1.452 311 I CB -0.169 37.913 38.000 0.137 0.000 1.082 311 I HN 0.269 nan 8.210 nan 0.000 0.484 312 S N 1.392 117.156 115.700 0.106 0.000 2.371 312 S HA -0.084 4.392 4.470 0.010 0.000 0.221 312 S C 1.984 176.686 174.600 0.171 0.000 1.036 312 S CA 0.507 58.800 58.200 0.155 0.000 0.965 312 S CB -0.369 62.895 63.200 0.106 0.000 0.845 312 S HN 0.518 nan 8.310 nan 0.000 0.475 313 K N 1.527 121.969 120.400 0.070 0.000 2.113 313 K HA -0.046 4.280 4.320 0.010 0.000 0.208 313 K C 2.486 179.140 176.600 0.089 0.000 1.047 313 K CA 1.245 57.567 56.287 0.059 0.000 0.928 313 K CB -0.630 31.880 32.500 0.016 0.000 0.716 313 K HN 0.533 nan 8.250 nan 0.000 0.446 314 A N 1.123 123.981 122.820 0.063 0.000 1.841 314 A HA -0.181 4.145 4.320 0.010 0.000 0.216 314 A C 2.332 179.925 177.584 0.015 0.000 1.199 314 A CA 2.079 54.131 52.037 0.024 0.000 0.621 314 A CB -1.059 17.943 19.000 0.003 0.000 0.835 314 A HN 0.231 nan 8.150 nan 0.000 0.445 315 V N -0.706 119.230 119.914 0.037 0.000 2.407 315 V HA -0.265 3.861 4.120 0.010 0.000 0.248 315 V C 2.191 178.337 176.094 0.086 0.000 1.055 315 V CA 2.962 65.275 62.300 0.023 0.000 1.049 315 V CB -1.086 30.778 31.823 0.068 0.000 0.662 315 V HN 0.699 nan 8.190 nan 0.000 0.455 316 H N 0.435 119.542 119.070 0.062 0.000 2.319 316 H HA -0.143 4.418 4.556 0.010 0.000 0.299 316 H C 2.355 177.720 175.328 0.063 0.000 1.092 316 H CA 2.540 58.629 56.048 0.069 0.000 1.302 316 H CB -0.083 29.712 29.762 0.055 0.000 1.373 316 H HN 0.661 nan 8.280 nan 0.000 0.497 317 E N -0.401 119.895 120.200 0.161 0.000 2.047 317 E HA -0.172 4.184 4.350 0.010 0.000 0.191 317 E C 1.911 178.554 176.600 0.072 0.000 0.987 317 E CA 1.542 58.000 56.400 0.097 0.000 0.799 317 E CB 0.053 29.791 29.700 0.064 0.000 0.752 317 E HN 0.381 nan 8.360 nan 0.000 0.449 318 T N 2.007 116.586 114.554 0.042 0.000 2.624 318 T HA -0.228 4.128 4.350 0.010 0.000 0.268 318 T C 1.958 176.739 174.700 0.135 0.000 1.041 318 T CA 1.891 64.007 62.100 0.026 0.000 1.159 318 T CB -0.411 68.376 68.868 -0.134 0.000 0.863 318 T HN 0.483 nan 8.240 nan 0.000 0.434 319 I N -0.015 120.664 120.570 0.182 0.000 2.500 319 I HA 0.109 4.285 4.170 0.010 0.000 0.252 319 I C 2.589 178.770 176.117 0.107 0.000 1.142 319 I CA 1.186 62.600 61.300 0.191 0.000 1.451 319 I CB -0.466 37.629 38.000 0.157 0.000 1.093 319 I HN 0.156 nan 8.210 nan 0.000 0.430 320 A N 0.969 123.843 122.820 0.090 0.000 1.940 320 A HA -0.152 4.174 4.320 0.010 0.000 0.219 320 A C 1.626 179.254 177.584 0.073 0.000 1.176 320 A CA 1.199 53.282 52.037 0.077 0.000 0.631 320 A CB -0.767 18.283 19.000 0.083 0.000 0.814 320 A HN 0.642 nan 8.150 nan 0.000 0.446 321 E N 0.651 120.899 120.200 0.080 0.000 1.842 321 E HA 0.330 4.686 4.350 0.010 0.000 0.278 321 E C 1.393 178.047 176.600 0.089 0.000 1.171 321 E CA -0.031 56.415 56.400 0.076 0.000 1.127 321 E CB -0.545 29.199 29.700 0.074 0.000 1.100 321 E HN 0.570 nan 8.360 nan 0.000 0.456 322 G N 3.603 112.447 108.800 0.073 0.000 2.557 322 G HA2 -0.386 3.580 3.960 0.010 0.000 0.734 322 G HA3 -0.386 3.580 3.960 0.010 0.000 0.734 322 G C 0.169 175.124 174.900 0.091 0.000 1.327 322 G CA 0.274 45.415 45.100 0.068 0.000 0.910 322 G HN 0.426 nan 8.290 nan 0.000 0.553 323 K N -0.565 119.879 120.400 0.074 0.000 2.344 323 K HA 0.409 4.735 4.320 0.010 0.000 0.260 323 K C 0.900 177.600 176.600 0.167 0.000 0.988 323 K CA 1.091 57.424 56.287 0.077 0.000 0.909 323 K CB -0.021 32.489 32.500 0.018 0.000 0.968 323 K HN 0.886 nan 8.250 nan 0.000 0.505 324 H N -3.004 116.109 119.070 0.072 0.000 3.615 324 H HA -0.173 4.389 4.556 0.010 0.000 0.166 324 H C -0.275 175.170 175.328 0.194 0.000 0.882 324 H CA 0.685 56.796 56.048 0.104 0.000 1.228 324 H CB -0.524 29.288 29.762 0.085 0.000 0.936 324 H HN 0.648 nan 8.280 nan 0.000 0.421 325 T N -0.027 114.694 114.554 0.278 0.000 2.874 325 T HA 0.319 4.674 4.350 0.010 0.000 0.281 325 T C 0.504 175.224 174.700 0.034 0.000 0.994 325 T CA 0.475 62.694 62.100 0.197 0.000 1.015 325 T CB 1.386 70.311 68.868 0.096 0.000 1.028 325 T HN 0.294 nan 8.240 nan 0.000 0.523 326 T N 1.450 115.877 114.554 -0.212 0.000 2.849 326 T HA 0.241 4.597 4.350 0.010 0.000 0.284 326 T C 1.603 176.225 174.700 -0.130 0.000 1.004 326 T CA -0.476 61.509 62.100 -0.192 0.000 1.021 326 T CB 0.636 69.287 68.868 -0.362 0.000 1.013 326 T HN 0.685 nan 8.240 nan 0.000 0.527 327 R N 1.445 121.894 120.500 -0.085 0.000 2.136 327 R HA -0.185 4.160 4.340 0.010 0.000 0.242 327 R C 1.694 177.955 176.300 -0.066 0.000 1.131 327 R CA 2.890 58.954 56.100 -0.059 0.000 0.937 327 R CB -0.991 29.280 30.300 -0.047 0.000 0.863 327 R HN 0.936 nan 8.270 nan 0.000 0.435 328 D N -0.217 120.133 120.400 -0.083 0.000 2.310 328 D HA -0.148 4.498 4.640 0.010 0.000 0.212 328 D C 1.945 178.202 176.300 -0.072 0.000 0.965 328 D CA 1.017 54.972 54.000 -0.075 0.000 0.879 328 D CB -0.208 40.543 40.800 -0.082 0.000 0.921 328 D HN 0.469 nan 8.370 nan 0.000 0.510 329 I N -0.028 120.489 120.570 -0.089 0.000 3.226 329 I HA 0.147 4.323 4.170 0.010 0.000 0.277 329 I C 1.699 177.791 176.117 -0.042 0.000 1.243 329 I CA 0.795 62.053 61.300 -0.071 0.000 1.459 329 I CB 0.282 38.224 38.000 -0.098 0.000 1.093 329 I HN 0.245 nan 8.210 nan 0.000 0.453 330 G N 0.636 109.412 108.800 -0.040 0.000 2.173 330 G HA2 -0.110 3.856 3.960 0.010 0.000 0.142 330 G HA3 -0.110 3.856 3.960 0.010 0.000 0.142 330 G C 0.362 175.254 174.900 -0.014 0.000 1.019 330 G CA -0.382 44.705 45.100 -0.022 0.000 0.699 330 G HN 0.505 nan 8.290 nan 0.000 0.495 331 G N -0.275 108.513 108.800 -0.019 0.000 2.583 331 G HA2 0.666 4.632 3.960 0.010 0.000 0.280 331 G HA3 0.666 4.632 3.960 0.010 0.000 0.280 331 G C 0.895 175.793 174.900 -0.004 0.000 1.376 331 G CA 0.782 45.882 45.100 0.000 0.000 1.043 331 G HN 1.215 nan 8.290 nan 0.000 0.538 332 S N -1.694 114.011 115.700 0.010 0.000 2.847 332 S HA 0.328 4.804 4.470 0.010 0.000 0.254 332 S C 0.539 175.152 174.600 0.022 0.000 1.039 332 S CA -0.196 58.008 58.200 0.005 0.000 1.113 332 S CB 0.388 63.587 63.200 -0.002 0.000 1.092 332 S HN 0.356 nan 8.310 nan 0.000 0.620 333 S N 3.156 118.888 115.700 0.053 0.000 2.603 333 S HA 0.596 5.071 4.470 0.010 0.000 0.268 333 S C 0.552 175.195 174.600 0.072 0.000 1.317 333 S CA -0.342 57.918 58.200 0.101 0.000 1.012 333 S CB 1.091 64.424 63.200 0.222 0.000 0.926 333 S HN 0.712 nan 8.310 nan 0.000 0.539 334 S N 1.275 117.026 115.700 0.085 0.000 2.693 334 S HA 0.258 4.734 4.470 0.010 0.000 0.276 334 S C 1.328 175.982 174.600 0.091 0.000 1.192 334 S CA -0.511 57.725 58.200 0.060 0.000 0.994 334 S CB 0.634 63.863 63.200 0.048 0.000 1.012 334 S HN 0.617 nan 8.310 nan 0.000 0.550 335 T N 1.509 116.099 114.554 0.060 0.000 2.653 335 T HA -0.158 4.198 4.350 0.010 0.000 0.268 335 T C 1.844 176.614 174.700 0.117 0.000 1.035 335 T CA 2.292 64.444 62.100 0.087 0.000 1.154 335 T CB -1.180 67.712 68.868 0.039 0.000 0.862 335 T HN 0.764 nan 8.240 nan 0.000 0.441 336 T N 1.833 116.432 114.554 0.075 0.000 2.665 336 T HA -0.156 4.200 4.350 0.010 0.000 0.268 336 T C 1.759 176.503 174.700 0.073 0.000 1.035 336 T CA 1.648 63.784 62.100 0.061 0.000 1.151 336 T CB -0.573 68.322 68.868 0.045 0.000 0.862 336 T HN 0.414 nan 8.240 nan 0.000 0.438 337 D N 0.113 120.577 120.400 0.107 0.000 2.117 337 D HA -0.022 4.624 4.640 0.010 0.000 0.198 337 D C 1.737 178.089 176.300 0.087 0.000 0.982 337 D CA 0.647 54.720 54.000 0.122 0.000 0.828 337 D CB -0.545 40.376 40.800 0.202 0.000 0.967 337 D HN 0.356 nan 8.370 nan 0.000 0.464 338 F N 2.028 121.976 119.950 -0.002 0.000 2.095 338 F HA -0.229 4.304 4.527 0.010 0.000 0.298 338 F C 2.309 178.077 175.800 -0.054 0.000 1.104 338 F CA 1.474 59.454 58.000 -0.035 0.000 1.232 338 F CB -0.620 38.375 39.000 -0.009 0.000 0.987 338 F HN -0.141 nan 8.300 nan 0.000 0.475 339 T N 0.962 115.504 114.554 -0.020 0.000 2.635 339 T HA -0.243 4.112 4.350 0.010 0.000 0.267 339 T C 1.658 176.262 174.700 -0.159 0.000 1.040 339 T CA 1.827 63.865 62.100 -0.104 0.000 1.156 339 T CB -0.446 68.422 68.868 -0.001 0.000 0.863 339 T HN 0.271 nan 8.240 nan 0.000 0.430 340 N N 0.789 119.422 118.700 -0.112 0.000 2.381 340 N HA -0.045 4.701 4.740 0.010 0.000 0.182 340 N C 1.848 177.251 175.510 -0.177 0.000 1.025 340 N CA 0.539 53.526 53.050 -0.105 0.000 0.888 340 N CB -0.231 38.224 38.487 -0.052 0.000 0.965 340 N HN 0.349 nan 8.380 nan 0.000 0.438 341 E N 0.910 120.931 120.200 -0.299 0.000 2.107 341 E HA -0.035 4.321 4.350 0.010 0.000 0.191 341 E C 1.973 178.404 176.600 -0.281 0.000 0.982 341 E CA 0.325 56.507 56.400 -0.362 0.000 0.809 341 E CB 0.066 29.443 29.700 -0.538 0.000 0.756 341 E HN 0.307 nan 8.360 nan 0.000 0.459 342 I N 1.266 121.635 120.570 -0.336 0.000 2.163 342 I HA -0.262 3.914 4.170 0.010 0.000 0.240 342 I C 2.705 178.745 176.117 -0.127 0.000 1.081 342 I CA 0.922 62.072 61.300 -0.250 0.000 1.353 342 I CB -1.454 36.374 38.000 -0.287 0.000 1.054 342 I HN 0.114 nan 8.210 nan 0.000 0.407 343 I N 0.859 121.369 120.570 -0.101 0.000 2.335 343 I HA -0.257 3.919 4.170 0.010 0.000 0.251 343 I C 2.212 178.304 176.117 -0.042 0.000 1.129 343 I CA 1.976 63.250 61.300 -0.042 0.000 1.402 343 I CB -1.071 36.917 38.000 -0.020 0.000 1.069 343 I HN 0.169 nan 8.210 nan 0.000 0.424 344 N N 1.562 120.220 118.700 -0.069 0.000 2.062 344 N HA -0.172 4.573 4.740 0.010 0.000 0.191 344 N C 1.779 177.262 175.510 -0.044 0.000 1.042 344 N CA 1.787 54.805 53.050 -0.054 0.000 0.845 344 N CB -0.237 38.208 38.487 -0.070 0.000 1.024 344 N HN 0.358 nan 8.380 nan 0.000 0.424 345 K N -0.372 119.992 120.400 -0.061 0.000 2.152 345 K HA -0.133 4.193 4.320 0.010 0.000 0.206 345 K C 1.682 178.267 176.600 -0.025 0.000 1.048 345 K CA 0.766 57.029 56.287 -0.041 0.000 0.933 345 K CB -0.252 32.217 32.500 -0.051 0.000 0.721 345 K HN 0.189 nan 8.250 nan 0.000 0.447 346 L N 1.198 122.406 121.223 -0.025 0.000 2.141 346 L HA -0.107 4.239 4.340 0.010 0.000 0.209 346 L C 2.128 178.996 176.870 -0.003 0.000 1.094 346 L CA 1.665 56.501 54.840 -0.007 0.000 0.763 346 L CB -0.645 41.417 42.059 0.004 0.000 0.908 346 L HN 0.126 nan 8.230 nan 0.000 0.437 347 S N -2.794 112.903 115.700 -0.006 0.000 2.603 347 S HA -0.051 4.425 4.470 0.010 0.000 0.229 347 S C 1.247 175.845 174.600 -0.004 0.000 0.972 347 S CA 0.732 58.931 58.200 -0.001 0.000 0.935 347 S CB -0.875 62.325 63.200 -0.001 0.000 0.769 347 S HN 0.570 nan 8.310 nan 0.000 0.536 348 T N -1.867 112.683 114.554 -0.006 0.000 3.337 348 T HA 0.470 4.826 4.350 0.010 0.000 0.299 348 T C 0.206 174.901 174.700 -0.008 0.000 0.998 348 T CA -0.622 61.475 62.100 -0.006 0.000 0.948 348 T CB -0.229 68.637 68.868 -0.004 0.000 1.170 348 T HN 0.203 nan 8.240 nan 0.000 0.508 349 M N 0.000 119.594 119.600 -0.011 0.000 2.572 349 M HA 0.000 4.486 4.480 0.010 0.000 0.227 349 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 349 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411