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 1zmb_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKSFLXLGQS NXAGRGFINE VPXIYNERIQ XLRNGRWQXX TEPINYDRPV DATA SEQUENCE SGISLAGSFA DAWSQKNQED IIGLIPCAEG GSSIDEWALD GVLFRHALTE DATA SEQUENCE AKFAXESSEL TGILWHQGES DSLNGNYKVY YKKLLLIIEA LRKELNVPDI DATA SEQUENCE PIIIGGLGDF LGKERFGKGC TEYNFINKEL QKFAFEQDNC YFVTASGLTC DATA SEQUENCE NPDGIHIDAI SQRKFGLRYF EAFFNRKHVL EPLINENELL NLNYARTHTK DATA SEQUENCE AEKIYIKSXD FALGKISYDE FTSELXKINN DLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.024 176.094 -0.117 0.000 1.182 2 V CA 0.000 62.204 62.300 -0.160 0.000 1.235 2 V CB 0.000 31.594 31.823 -0.382 0.000 1.184 3 K N 3.081 123.420 120.400 -0.101 0.000 2.264 3 K HA 0.654 4.975 4.320 0.001 0.000 0.277 3 K C 0.268 176.766 176.600 -0.169 0.000 1.067 3 K CA -0.015 56.239 56.287 -0.054 0.000 0.900 3 K CB 1.383 33.989 32.500 0.177 0.000 1.124 3 K HN 0.899 nan 8.250 nan 0.000 0.469 4 S N 2.100 117.708 115.700 -0.153 0.000 2.585 4 S HA 0.636 5.106 4.470 0.001 0.000 0.277 4 S C -0.499 173.988 174.600 -0.189 0.000 1.241 4 S CA -0.720 57.457 58.200 -0.039 0.000 1.041 4 S CB 0.505 63.823 63.200 0.197 0.000 0.987 4 S HN 0.325 nan 8.310 nan 0.000 0.512 5 F N 1.473 121.403 119.950 -0.033 0.000 2.539 5 F HA 0.466 4.993 4.527 0.001 0.000 0.328 5 F C -0.117 175.667 175.800 -0.028 0.000 1.148 5 F CA -0.994 56.967 58.000 -0.065 0.000 0.940 5 F CB 1.641 40.537 39.000 -0.174 0.000 1.194 5 F HN 0.572 nan 8.300 nan 0.000 0.438 9 G N 0.639 108.938 108.800 -0.834 0.000 2.302 9 G HA2 0.051 4.011 3.960 0.001 0.000 0.276 9 G HA3 0.051 4.011 3.960 0.001 0.000 0.276 9 G C -1.746 173.057 174.900 -0.161 0.000 1.316 9 G CA -0.448 44.133 45.100 -0.865 0.000 0.988 9 G HN 0.585 nan 8.290 nan 0.000 0.479 10 Q N -1.008 118.737 119.800 -0.092 0.000 2.270 10 Q HA 0.537 4.878 4.340 0.001 0.000 0.167 10 Q C 2.350 178.401 176.000 0.084 0.000 1.023 10 Q CA 0.186 56.043 55.803 0.091 0.000 1.070 10 Q CB 0.707 29.516 28.738 0.118 0.000 1.504 10 Q HN 0.834 nan 8.270 nan 0.000 0.536 11 S N -0.865 114.905 115.700 0.116 0.000 2.423 11 S HA -0.094 4.376 4.470 0.001 0.000 0.231 11 S C 0.534 175.139 174.600 0.009 0.000 1.014 11 S CA 0.703 58.935 58.200 0.054 0.000 0.965 11 S CB -0.354 62.915 63.200 0.115 0.000 0.785 11 S HN 0.418 nan 8.310 nan 0.000 0.495 15 G N -0.826 107.903 108.800 -0.119 0.000 3.172 15 G HA2 0.150 4.110 3.960 0.001 0.000 0.686 15 G HA3 0.150 4.110 3.960 0.001 0.000 0.686 15 G C -0.385 174.403 174.900 -0.186 0.000 1.009 15 G CA 0.043 45.060 45.100 -0.138 0.000 0.787 15 G HN 0.723 nan 8.290 nan 0.000 0.559 16 R N 0.956 121.300 120.500 -0.261 0.000 2.566 16 R HA 0.354 4.694 4.340 0.001 0.000 0.388 16 R C 1.528 177.605 176.300 -0.371 0.000 0.989 16 R CA 0.300 56.186 56.100 -0.356 0.000 1.164 16 R CB 0.457 30.334 30.300 -0.704 0.000 1.459 16 R HN 1.195 nan 8.270 nan 0.000 0.553 17 G N 0.117 108.739 108.800 -0.297 0.000 2.441 17 G HA2 0.142 4.102 3.960 0.001 0.000 0.243 17 G HA3 0.142 4.102 3.960 0.001 0.000 0.243 17 G C -0.364 174.385 174.900 -0.251 0.000 1.281 17 G CA -0.354 44.536 45.100 -0.351 0.000 0.854 17 G HN 0.186 nan 8.290 nan 0.000 0.560 18 F N 2.073 121.986 119.950 -0.061 0.000 2.533 18 F HA 0.069 4.597 4.527 0.001 0.000 0.378 18 F C 1.896 177.664 175.800 -0.053 0.000 1.070 18 F CA -0.918 57.049 58.000 -0.054 0.000 1.172 18 F CB 0.881 39.852 39.000 -0.049 0.000 1.085 18 F HN 0.541 nan 8.300 nan 0.000 0.552 19 I N 0.849 121.496 120.570 0.129 0.000 2.850 19 I HA -0.223 3.948 4.170 0.001 0.000 0.266 19 I C 1.463 177.591 176.117 0.018 0.000 1.257 19 I CA 1.447 62.769 61.300 0.036 0.000 1.465 19 I CB -0.900 37.103 38.000 0.006 0.000 1.091 19 I HN 0.602 nan 8.210 nan 0.000 0.467 20 N N 0.100 118.829 118.700 0.047 0.000 2.336 20 N HA -0.009 4.732 4.740 0.001 0.000 0.189 20 N C 1.222 176.742 175.510 0.018 0.000 1.113 20 N CA 0.306 53.364 53.050 0.012 0.000 0.858 20 N CB -0.292 38.192 38.487 -0.006 0.000 0.970 20 N HN 0.546 nan 8.380 nan 0.000 0.471 21 E N -0.477 119.750 120.200 0.044 0.000 2.498 21 E HA 0.180 4.531 4.350 0.001 0.000 0.203 21 E C -0.758 175.840 176.600 -0.003 0.000 1.013 21 E CA -0.138 56.285 56.400 0.038 0.000 0.927 21 E CB 1.121 30.875 29.700 0.090 0.000 1.012 21 E HN 0.123 nan 8.360 nan 0.000 0.482 22 V N 2.104 121.996 119.914 -0.037 0.000 2.925 22 V HA 0.300 4.421 4.120 0.001 0.000 0.311 22 V C -2.240 173.747 176.094 -0.178 0.000 1.104 22 V CA -2.100 60.147 62.300 -0.089 0.000 0.954 22 V CB 2.193 33.987 31.823 -0.049 0.000 1.022 22 V HN 0.032 nan 8.190 nan 0.000 0.427 26 Y N 4.213 124.476 120.300 -0.061 0.000 2.575 26 Y HA 0.560 5.110 4.550 0.001 0.000 0.326 26 Y C -0.005 175.821 175.900 -0.122 0.000 0.979 26 Y CA -1.550 56.471 58.100 -0.132 0.000 1.286 26 Y CB 0.306 38.626 38.460 -0.235 0.000 1.093 26 Y HN 0.397 nan 8.280 nan 0.000 0.501 27 N N 3.374 122.103 118.700 0.048 0.000 2.491 27 N HA 0.072 4.812 4.740 0.001 0.000 0.274 27 N C 0.668 176.156 175.510 -0.037 0.000 1.023 27 N CA -0.367 52.703 53.050 0.033 0.000 0.902 27 N CB 1.300 39.809 38.487 0.036 0.000 1.267 27 N HN 0.910 nan 8.380 nan 0.000 0.503 28 E N 2.040 122.211 120.200 -0.049 0.000 2.463 28 E HA -0.140 4.211 4.350 0.001 0.000 0.201 28 E C 0.818 177.387 176.600 -0.051 0.000 1.045 28 E CA 0.869 57.218 56.400 -0.086 0.000 0.872 28 E CB 0.212 29.873 29.700 -0.065 0.000 0.797 28 E HN 0.356 nan 8.360 nan 0.000 0.538 29 R N 0.301 120.790 120.500 -0.018 0.000 2.362 29 R HA 0.336 4.676 4.340 0.001 0.000 0.227 29 R C -0.045 176.244 176.300 -0.019 0.000 0.905 29 R CA -0.091 56.011 56.100 0.003 0.000 1.067 29 R CB 0.449 30.781 30.300 0.052 0.000 1.078 29 R HN 0.154 nan 8.270 nan 0.000 0.516 30 I N 1.097 121.638 120.570 -0.048 0.000 2.362 30 I HA 0.256 4.427 4.170 0.001 0.000 0.289 30 I C -0.210 175.858 176.117 -0.080 0.000 0.994 30 I CA -0.519 60.732 61.300 -0.082 0.000 1.158 30 I CB 1.813 39.776 38.000 -0.062 0.000 1.315 30 I HN 0.067 nan 8.210 nan 0.000 0.451 34 R N 4.176 124.582 120.500 -0.157 0.000 2.310 34 R HA 0.448 4.788 4.340 0.001 0.000 0.324 34 R C -0.066 176.137 176.300 -0.161 0.000 0.955 34 R CA -0.399 55.637 56.100 -0.107 0.000 0.830 34 R CB 1.110 31.379 30.300 -0.053 0.000 1.154 34 R HN 0.826 nan 8.270 nan 0.000 0.458 35 N N 1.084 119.686 118.700 -0.163 0.000 2.678 35 N HA -0.281 4.459 4.740 0.001 0.000 0.268 35 N C 0.669 175.977 175.510 -0.337 0.000 1.010 35 N CA 1.366 54.285 53.050 -0.219 0.000 0.784 35 N CB -1.322 37.074 38.487 -0.152 0.000 0.905 35 N HN 0.948 nan 8.380 nan 0.000 0.552 36 G N -1.228 107.308 108.800 -0.439 0.000 2.284 36 G HA2 -0.370 3.591 3.960 0.001 0.000 0.247 36 G HA3 -0.370 3.591 3.960 0.001 0.000 0.247 36 G C 0.127 174.782 174.900 -0.408 0.000 1.012 36 G CA 0.576 45.357 45.100 -0.531 0.000 0.618 36 G HN 1.080 nan 8.290 nan 0.000 0.521 37 R N -0.981 119.295 120.500 -0.374 0.000 2.939 37 R HA 0.661 5.002 4.340 0.001 0.000 0.254 37 R C -0.676 175.367 176.300 -0.428 0.000 1.123 37 R CA -1.269 54.596 56.100 -0.390 0.000 1.020 37 R CB 0.832 31.040 30.300 -0.153 0.000 1.206 37 R HN 0.181 nan 8.270 nan 0.000 0.491 38 W N 0.408 121.711 121.300 0.005 0.000 2.261 38 W HA 0.330 4.990 4.660 0.001 0.000 0.323 38 W C 0.323 176.841 176.519 -0.001 0.000 1.243 38 W CA 0.009 57.355 57.345 0.001 0.000 1.210 38 W CB 1.018 30.482 29.460 0.005 0.000 1.149 38 W HN 0.462 nan 8.180 nan 0.000 0.562 43 E N 2.805 122.985 120.200 -0.033 0.000 2.392 43 E HA 0.241 4.592 4.350 0.001 0.000 0.264 43 E C -2.268 174.303 176.600 -0.047 0.000 1.024 43 E CA -1.534 54.843 56.400 -0.038 0.000 0.903 43 E CB 0.265 29.936 29.700 -0.047 0.000 0.963 43 E HN 0.265 nan 8.360 nan 0.000 0.432 44 P HA 0.022 nan 4.420 nan 0.000 0.266 44 P C 0.084 177.386 177.300 0.003 0.000 1.215 44 P CA 0.288 63.388 63.100 0.000 0.000 0.763 44 P CB 0.445 32.194 31.700 0.082 0.000 0.806 45 I N 1.773 122.348 120.570 0.009 0.000 2.277 45 I HA -0.112 4.058 4.170 0.001 0.000 0.243 45 I C 1.017 177.161 176.117 0.045 0.000 1.094 45 I CA 1.041 62.350 61.300 0.015 0.000 1.393 45 I CB -0.242 37.755 38.000 -0.005 0.000 1.078 45 I HN 0.330 nan 8.210 nan 0.000 0.417 46 N N 0.256 118.984 118.700 0.048 0.000 3.105 46 N HA 0.057 4.797 4.740 0.001 0.000 0.256 46 N C -0.510 175.067 175.510 0.110 0.000 1.174 46 N CA -0.319 52.767 53.050 0.061 0.000 1.030 46 N CB -0.080 38.417 38.487 0.017 0.000 1.305 46 N HN 0.165 nan 8.380 nan 0.000 0.509 47 Y N 2.546 122.833 120.300 -0.022 0.000 2.734 47 Y HA 0.013 4.564 4.550 0.001 0.000 0.353 47 Y C 0.896 176.781 175.900 -0.026 0.000 1.244 47 Y CA -0.265 57.819 58.100 -0.027 0.000 1.950 47 Y CB 0.061 38.507 38.460 -0.024 0.000 2.028 47 Y HN 0.570 nan 8.280 nan 0.000 0.421 48 D N 0.995 121.320 120.400 -0.125 0.000 2.333 48 D HA -0.018 4.622 4.640 0.001 0.000 0.208 48 D C 0.249 176.392 176.300 -0.262 0.000 0.984 48 D CA 0.473 54.380 54.000 -0.155 0.000 0.873 48 D CB 0.368 41.123 40.800 -0.075 0.000 0.935 48 D HN 0.251 nan 8.370 nan 0.000 0.521 49 R N 0.090 120.361 120.500 -0.381 0.000 2.740 49 R HA 0.278 4.618 4.340 0.001 0.000 0.273 49 R C -2.158 173.804 176.300 -0.563 0.000 0.998 49 R CA -1.623 54.256 56.100 -0.368 0.000 0.900 49 R CB 1.517 31.698 30.300 -0.199 0.000 1.223 49 R HN -0.170 nan 8.270 nan 0.000 0.466 50 P HA -0.067 nan 4.420 nan 0.000 0.231 50 P C 0.963 178.237 177.300 -0.044 0.000 1.158 50 P CA 0.913 63.865 63.100 -0.246 0.000 0.763 50 P CB 0.299 31.943 31.700 -0.093 0.000 0.805 51 V N -4.618 115.246 119.914 -0.085 0.000 3.621 51 V HA 0.231 4.351 4.120 0.001 0.000 0.285 51 V C 0.726 176.812 176.094 -0.012 0.000 1.346 51 V CA -0.336 61.954 62.300 -0.016 0.000 1.104 51 V CB -0.978 30.824 31.823 -0.036 0.000 0.913 51 V HN -0.141 nan 8.190 nan 0.000 0.432 52 S N 1.504 117.197 115.700 -0.012 0.000 2.552 52 S HA 0.546 5.016 4.470 0.001 0.000 0.289 52 S C 0.810 175.447 174.600 0.061 0.000 1.304 52 S CA 0.597 58.806 58.200 0.016 0.000 1.063 52 S CB 1.020 64.273 63.200 0.089 0.000 0.848 52 S HN 0.881 nan 8.310 nan 0.000 0.499 53 G N 1.799 110.593 108.800 -0.011 0.000 3.366 53 G HA2 0.457 4.418 3.960 0.001 0.000 0.179 53 G HA3 0.457 4.418 3.960 0.001 0.000 0.179 53 G C -0.606 174.271 174.900 -0.038 0.000 1.143 53 G CA -0.639 44.458 45.100 -0.005 0.000 0.810 53 G HN 0.549 nan 8.290 nan 0.000 0.697 54 I N 2.027 122.561 120.570 -0.060 0.000 2.598 54 I HA 0.297 4.468 4.170 0.001 0.000 0.284 54 I C 0.694 176.763 176.117 -0.081 0.000 1.140 54 I CA 0.226 61.487 61.300 -0.064 0.000 1.420 54 I CB 0.615 38.577 38.000 -0.062 0.000 1.387 54 I HN 0.237 nan 8.210 nan 0.000 0.553 55 S N 4.953 120.610 115.700 -0.072 0.000 2.681 55 S HA 0.504 4.975 4.470 0.001 0.000 0.299 55 S C 0.888 175.433 174.600 -0.092 0.000 1.113 55 S CA -0.793 57.351 58.200 -0.094 0.000 1.013 55 S CB 1.355 64.496 63.200 -0.098 0.000 1.076 55 S HN 0.466 nan 8.310 nan 0.000 0.534 56 L N 1.755 122.892 121.223 -0.143 0.000 2.478 56 L HA 0.477 4.817 4.340 0.001 0.000 0.223 56 L C 1.974 178.728 176.870 -0.193 0.000 1.140 56 L CA 1.537 56.282 54.840 -0.158 0.000 0.842 56 L CB -1.013 40.858 42.059 -0.314 0.000 0.953 56 L HN 0.597 nan 8.230 nan 0.000 0.452 57 A N 0.696 123.385 122.820 -0.220 0.000 2.119 57 A HA 0.217 4.538 4.320 0.001 0.000 0.217 57 A C 2.264 179.810 177.584 -0.062 0.000 1.153 57 A CA 0.941 52.860 52.037 -0.197 0.000 0.692 57 A CB -1.167 17.701 19.000 -0.220 0.000 0.799 57 A HN 0.498 nan 8.150 nan 0.000 0.458 58 G N 0.427 109.196 108.800 -0.052 0.000 2.434 58 G HA2 -0.182 3.778 3.960 0.001 0.000 0.214 58 G HA3 -0.182 3.778 3.960 0.001 0.000 0.214 58 G C 1.987 176.884 174.900 -0.006 0.000 1.202 58 G CA 1.575 46.658 45.100 -0.028 0.000 0.788 58 G HN 0.823 nan 8.290 nan 0.000 0.539 59 S N 0.057 115.767 115.700 0.017 0.000 2.423 59 S HA -0.038 4.433 4.470 0.001 0.000 0.231 59 S C 2.122 176.708 174.600 -0.024 0.000 1.014 59 S CA 1.168 59.372 58.200 0.007 0.000 0.965 59 S CB -0.485 62.736 63.200 0.035 0.000 0.785 59 S HN 0.318 nan 8.310 nan 0.000 0.495 60 F N 2.945 122.808 119.950 -0.144 0.000 2.126 60 F HA 0.014 4.541 4.527 0.001 0.000 0.299 60 F C 2.490 178.124 175.800 -0.278 0.000 1.096 60 F CA 1.203 59.102 58.000 -0.169 0.000 1.255 60 F CB -0.757 38.122 39.000 -0.201 0.000 0.997 60 F HN 0.303 nan 8.300 nan 0.000 0.479 61 A N -0.527 122.256 122.820 -0.061 0.000 1.897 61 A HA -0.165 4.156 4.320 0.001 0.000 0.215 61 A C 1.920 179.407 177.584 -0.161 0.000 1.181 61 A CA 1.729 53.662 52.037 -0.173 0.000 0.620 61 A CB -1.090 17.838 19.000 -0.121 0.000 0.821 61 A HN 0.459 nan 8.150 nan 0.000 0.443 62 D N 0.053 120.370 120.400 -0.139 0.000 2.117 62 D HA -0.058 4.583 4.640 0.001 0.000 0.197 62 D C 2.035 178.192 176.300 -0.239 0.000 0.987 62 D CA 1.598 55.526 54.000 -0.119 0.000 0.829 62 D CB -0.186 40.575 40.800 -0.064 0.000 0.961 62 D HN 0.331 nan 8.370 nan 0.000 0.460 63 A N -0.798 121.771 122.820 -0.418 0.000 1.968 63 A HA -0.076 4.245 4.320 0.001 0.000 0.217 63 A C 2.137 179.070 177.584 -1.085 0.000 1.169 63 A CA 1.130 52.760 52.037 -0.680 0.000 0.638 63 A CB -1.225 17.323 19.000 -0.753 0.000 0.812 63 A HN 0.546 nan 8.150 nan 0.000 0.446 64 W N 1.645 122.161 121.300 -1.307 0.000 2.418 64 W HA -0.183 4.477 4.660 0.001 0.000 0.292 64 W C 2.458 178.711 176.519 -0.444 0.000 1.213 64 W CA 2.050 58.770 57.345 -1.041 0.000 1.283 64 W CB 0.002 29.017 29.460 -0.742 0.000 1.119 64 W HN 0.397 nan 8.180 nan 0.000 0.542 65 S N -0.287 115.456 115.700 0.072 0.000 2.447 65 S HA -0.202 4.268 4.470 0.001 0.000 0.233 65 S C 1.530 176.036 174.600 -0.156 0.000 1.006 65 S CA 1.291 59.534 58.200 0.072 0.000 0.957 65 S CB -0.539 62.732 63.200 0.118 0.000 0.773 65 S HN 0.537 nan 8.310 nan 0.000 0.507 66 Q N 0.261 119.918 119.800 -0.237 0.000 2.331 66 Q HA 0.184 4.524 4.340 0.001 0.000 0.203 66 Q C 1.466 177.314 176.000 -0.254 0.000 0.944 66 Q CA 0.549 56.222 55.803 -0.216 0.000 0.892 66 Q CB 0.064 28.675 28.738 -0.211 0.000 0.983 66 Q HN 0.374 nan 8.270 nan 0.000 0.482 67 K N 0.367 120.548 120.400 -0.366 0.000 2.374 67 K HA 0.139 4.460 4.320 0.001 0.000 0.196 67 K C -0.128 176.261 176.600 -0.353 0.000 1.023 67 K CA 0.236 56.312 56.287 -0.351 0.000 1.103 67 K CB 0.678 32.893 32.500 -0.474 0.000 0.848 67 K HN 0.125 nan 8.250 nan 0.000 0.528 68 N N 1.221 119.651 118.700 -0.450 0.000 2.722 68 N HA 0.063 4.804 4.740 0.001 0.000 0.242 68 N C -0.027 175.322 175.510 -0.269 0.000 1.398 68 N CA -0.028 52.752 53.050 -0.449 0.000 0.755 68 N CB 1.566 39.484 38.487 -0.949 0.000 1.268 68 N HN -0.133 nan 8.380 nan 0.000 0.522 69 Q N 0.431 120.141 119.800 -0.151 0.000 2.439 69 Q HA -0.022 4.318 4.340 0.001 0.000 0.211 69 Q C 1.282 177.261 176.000 -0.035 0.000 0.978 69 Q CA 1.289 57.047 55.803 -0.076 0.000 0.897 69 Q CB 0.293 28.997 28.738 -0.058 0.000 0.956 69 Q HN 0.554 nan 8.270 nan 0.000 0.483 70 E N -0.350 119.827 120.200 -0.038 0.000 2.057 70 E HA -0.018 4.333 4.350 0.001 0.000 0.190 70 E C 0.006 176.635 176.600 0.048 0.000 0.969 70 E CA 0.446 56.849 56.400 0.003 0.000 0.812 70 E CB 0.322 30.023 29.700 0.001 0.000 0.777 70 E HN 0.340 nan 8.360 nan 0.000 0.455 71 D N 0.441 120.894 120.400 0.089 0.000 2.451 71 D HA 0.283 4.924 4.640 0.001 0.000 0.259 71 D C -0.135 176.348 176.300 0.305 0.000 1.201 71 D CA -0.364 53.759 54.000 0.205 0.000 1.028 71 D CB 1.400 42.393 40.800 0.322 0.000 1.095 71 D HN -0.022 nan 8.370 nan 0.000 0.539 72 I N -0.808 119.897 120.570 0.226 0.000 2.474 72 I HA 0.436 4.607 4.170 0.001 0.000 0.294 72 I C -1.074 174.957 176.117 -0.143 0.000 1.005 72 I CA -0.708 60.643 61.300 0.085 0.000 1.113 72 I CB 1.734 39.698 38.000 -0.060 0.000 1.289 72 I HN 0.304 nan 8.210 nan 0.000 0.436 73 I N 6.737 127.085 120.570 -0.370 0.000 2.331 73 I HA 0.694 4.864 4.170 0.001 0.000 0.292 73 I C 0.113 175.940 176.117 -0.483 0.000 0.998 73 I CA -0.249 60.620 61.300 -0.719 0.000 1.267 73 I CB 0.742 38.021 38.000 -1.202 0.000 1.386 73 I HN 0.877 nan 8.210 nan 0.000 0.476 74 G N 7.985 116.472 108.800 -0.522 0.000 2.372 74 G HA2 0.568 4.529 3.960 0.001 0.000 0.323 74 G HA3 0.568 4.529 3.960 0.001 0.000 0.323 74 G C -1.010 173.888 174.900 -0.003 0.000 1.152 74 G CA -0.637 44.079 45.100 -0.640 0.000 0.906 74 G HN 0.567 nan 8.290 nan 0.000 0.460 75 L N 2.283 123.642 121.223 0.226 0.000 2.309 75 L HA 0.500 4.840 4.340 0.001 0.000 0.282 75 L C -0.191 176.865 176.870 0.311 0.000 1.036 75 L CA -0.695 54.275 54.840 0.217 0.000 0.806 75 L CB 1.859 43.966 42.059 0.080 0.000 1.220 75 L HN 0.360 nan 8.230 nan 0.000 0.429 76 I N 4.786 125.479 120.570 0.205 0.000 2.428 76 I HA 0.258 4.429 4.170 0.001 0.000 0.279 76 I C -2.122 174.039 176.117 0.074 0.000 1.040 76 I CA -1.722 59.651 61.300 0.121 0.000 1.171 76 I CB 1.264 39.332 38.000 0.113 0.000 1.312 76 I HN 0.350 nan 8.210 nan 0.000 0.470 77 P HA 0.133 nan 4.420 nan 0.000 0.274 77 P C -0.120 177.234 177.300 0.091 0.000 1.291 77 P CA -0.123 63.012 63.100 0.058 0.000 0.815 77 P CB 0.750 32.482 31.700 0.053 0.000 0.897 78 C N 3.258 122.628 119.300 0.117 0.000 3.245 78 C HA 0.483 4.944 4.460 0.001 0.000 0.254 78 C C 0.939 176.110 174.990 0.301 0.000 1.931 78 C CA -0.299 58.845 59.018 0.209 0.000 1.726 78 C CB -0.427 27.452 27.740 0.231 0.000 3.348 78 C HN 0.580 nan 8.230 nan 0.000 0.458 79 A N 1.005 123.938 122.820 0.188 0.000 2.309 79 A HA 0.687 5.007 4.320 0.001 0.000 0.298 79 A C -0.429 177.265 177.584 0.184 0.000 1.165 79 A CA 0.108 52.269 52.037 0.206 0.000 0.821 79 A CB 0.556 19.587 19.000 0.052 0.000 1.102 79 A HN 0.466 nan 8.150 nan 0.000 0.500 80 E N 1.603 121.953 120.200 0.249 0.000 2.165 80 E HA 0.526 4.877 4.350 0.001 0.000 0.266 80 E C 0.328 176.989 176.600 0.103 0.000 0.889 80 E CA -0.085 56.377 56.400 0.104 0.000 0.756 80 E CB 1.363 31.062 29.700 -0.002 0.000 1.131 80 E HN 0.823 nan 8.360 nan 0.000 0.411 81 G N 2.157 110.985 108.800 0.048 0.000 2.441 81 G HA2 0.386 4.347 3.960 0.001 0.000 0.243 81 G HA3 0.386 4.347 3.960 0.001 0.000 0.243 81 G C 0.935 175.881 174.900 0.077 0.000 1.281 81 G CA 0.046 45.185 45.100 0.065 0.000 0.854 81 G HN 1.124 nan 8.290 nan 0.000 0.560 82 G N 0.415 109.282 108.800 0.111 0.000 2.220 82 G HA2 -0.233 3.727 3.960 0.001 0.000 0.269 82 G HA3 -0.233 3.727 3.960 0.001 0.000 0.269 82 G C 0.932 175.896 174.900 0.106 0.000 0.977 82 G CA 1.220 46.381 45.100 0.103 0.000 0.634 82 G HN 2.015 nan 8.290 nan 0.000 0.539 83 S N 0.136 115.912 115.700 0.127 0.000 2.572 83 S HA 0.633 5.104 4.470 0.001 0.000 0.279 83 S C 0.483 175.228 174.600 0.242 0.000 1.341 83 S CA 0.658 58.943 58.200 0.142 0.000 1.043 83 S CB 1.719 65.006 63.200 0.144 0.000 0.887 83 S HN 1.835 nan 8.310 nan 0.000 0.516 84 S N 2.121 117.963 115.700 0.237 0.000 2.704 84 S HA 0.515 4.986 4.470 0.001 0.000 0.305 84 S C 0.792 175.642 174.600 0.417 0.000 1.107 84 S CA -0.866 57.508 58.200 0.290 0.000 0.993 84 S CB 0.749 64.068 63.200 0.200 0.000 1.110 84 S HN 0.677 nan 8.310 nan 0.000 0.534 85 I N 1.078 121.906 120.570 0.431 0.000 2.248 85 I HA -0.188 3.983 4.170 0.001 0.000 0.248 85 I C 1.634 177.934 176.117 0.305 0.000 1.107 85 I CA 1.778 63.328 61.300 0.416 0.000 1.373 85 I CB -0.530 37.642 38.000 0.286 0.000 1.055 85 I HN 0.729 nan 8.210 nan 0.000 0.418 86 D N 0.271 120.799 120.400 0.214 0.000 2.178 86 D HA -0.159 4.482 4.640 0.001 0.000 0.202 86 D C 1.967 178.331 176.300 0.107 0.000 0.974 86 D CA 1.121 55.199 54.000 0.129 0.000 0.841 86 D CB -0.076 40.779 40.800 0.090 0.000 0.953 86 D HN 0.558 nan 8.370 nan 0.000 0.478 87 E N -0.693 119.571 120.200 0.107 0.000 2.338 87 E HA -0.136 4.215 4.350 0.001 0.000 0.197 87 E C 1.061 177.610 176.600 -0.085 0.000 1.007 87 E CA 0.321 56.709 56.400 -0.019 0.000 0.849 87 E CB -0.073 29.582 29.700 -0.076 0.000 0.774 87 E HN 0.403 nan 8.360 nan 0.000 0.506 88 W N 1.258 122.647 121.300 0.149 0.000 3.388 88 W HA 0.294 4.954 4.660 0.001 0.000 0.324 88 W C 0.566 177.149 176.519 0.106 0.000 1.250 88 W CA -0.495 56.987 57.345 0.229 0.000 1.809 88 W CB 0.269 29.948 29.460 0.365 0.000 1.083 88 W HN -0.104 nan 8.180 nan 0.000 0.685 89 A N 0.319 123.218 122.820 0.130 0.000 2.520 89 A HA 0.052 4.373 4.320 0.001 0.000 0.235 89 A C 1.114 178.539 177.584 -0.265 0.000 1.065 89 A CA -0.076 51.927 52.037 -0.057 0.000 0.764 89 A CB 0.518 19.494 19.000 -0.039 0.000 1.002 89 A HN 0.265 nan 8.150 nan 0.000 0.502 90 L N 1.559 122.476 121.223 -0.510 0.000 2.051 90 L HA -0.248 4.093 4.340 0.001 0.000 0.214 90 L C 2.301 179.014 176.870 -0.261 0.000 1.076 90 L CA 2.519 56.902 54.840 -0.762 0.000 0.758 90 L CB -0.946 40.834 42.059 -0.466 0.000 0.890 90 L HN 0.885 nan 8.230 nan 0.000 0.433 91 D N -0.727 119.600 120.400 -0.123 0.000 2.312 91 D HA -0.033 4.608 4.640 0.001 0.000 0.211 91 D C 1.270 177.581 176.300 0.018 0.000 0.964 91 D CA 0.686 54.672 54.000 -0.023 0.000 0.877 91 D CB -0.397 40.388 40.800 -0.024 0.000 0.924 91 D HN 0.287 nan 8.370 nan 0.000 0.515 92 G N 1.012 109.818 108.800 0.011 0.000 2.720 92 G HA2 0.073 4.034 3.960 0.001 0.000 0.237 92 G HA3 0.073 4.034 3.960 0.001 0.000 0.237 92 G C 0.944 175.882 174.900 0.063 0.000 1.239 92 G CA 0.037 45.152 45.100 0.024 0.000 0.847 92 G HN 0.138 nan 8.290 nan 0.000 0.593 93 V N 1.351 121.265 119.914 0.001 0.000 2.599 93 V HA -0.037 4.084 4.120 0.001 0.000 0.245 93 V C 2.470 178.565 176.094 0.001 0.000 1.046 93 V CA 1.846 64.153 62.300 0.012 0.000 1.065 93 V CB -0.345 31.460 31.823 -0.030 0.000 0.703 93 V HN 0.649 nan 8.190 nan 0.000 0.464 94 L N -1.649 119.486 121.223 -0.147 0.000 2.610 94 L HA 0.212 4.553 4.340 0.001 0.000 0.232 94 L C 1.886 178.628 176.870 -0.213 0.000 1.149 94 L CA 1.613 56.286 54.840 -0.280 0.000 0.872 94 L CB -1.678 40.015 42.059 -0.610 0.000 0.992 94 L HN 0.320 nan 8.230 nan 0.000 0.447 95 F N 0.417 120.302 119.950 -0.109 0.000 2.383 95 F HA 0.200 4.728 4.527 0.001 0.000 0.287 95 F C 2.465 178.369 175.800 0.174 0.000 1.069 95 F CA 0.550 58.667 58.000 0.196 0.000 1.402 95 F CB 0.109 39.255 39.000 0.242 0.000 1.116 95 F HN -0.123 nan 8.300 nan 0.000 0.549 96 R N -0.777 119.929 120.500 0.342 0.000 2.189 96 R HA -0.138 4.203 4.340 0.001 0.000 0.218 96 R C 2.195 178.562 176.300 0.113 0.000 1.074 96 R CA 1.135 57.370 56.100 0.225 0.000 0.991 96 R CB -0.669 29.753 30.300 0.202 0.000 0.883 96 R HN 0.439 nan 8.270 nan 0.000 0.457 97 H N 0.267 119.360 119.070 0.038 0.000 2.436 97 H HA 0.080 4.637 4.556 0.001 0.000 0.294 97 H C 1.728 177.071 175.328 0.026 0.000 1.048 97 H CA 1.294 57.358 56.048 0.027 0.000 1.353 97 H CB 0.353 30.114 29.762 -0.001 0.000 1.414 97 H HN 0.211 nan 8.280 nan 0.000 0.536 98 A N 1.280 124.124 122.820 0.041 0.000 1.898 98 A HA -0.073 4.248 4.320 0.001 0.000 0.216 98 A C 2.728 180.252 177.584 -0.100 0.000 1.181 98 A CA 0.861 52.905 52.037 0.012 0.000 0.620 98 A CB -0.760 18.311 19.000 0.119 0.000 0.819 98 A HN 0.379 nan 8.150 nan 0.000 0.442 99 L N -0.030 121.096 121.223 -0.162 0.000 1.989 99 L HA -0.206 4.135 4.340 0.001 0.000 0.211 99 L C 3.107 179.927 176.870 -0.083 0.000 1.071 99 L CA 2.033 56.794 54.840 -0.132 0.000 0.749 99 L CB -1.115 40.888 42.059 -0.093 0.000 0.890 99 L HN 0.664 nan 8.230 nan 0.000 0.431 100 T N -3.427 111.080 114.554 -0.079 0.000 2.788 100 T HA -0.180 4.170 4.350 0.001 0.000 0.268 100 T C 1.731 176.469 174.700 0.062 0.000 1.044 100 T CA 1.087 63.159 62.100 -0.045 0.000 1.139 100 T CB -0.249 68.617 68.868 -0.003 0.000 0.867 100 T HN 0.226 nan 8.240 nan 0.000 0.454 101 E N 1.706 121.875 120.200 -0.052 0.000 2.047 101 E HA 0.025 4.376 4.350 0.001 0.000 0.191 101 E C 2.710 179.323 176.600 0.023 0.000 0.987 101 E CA 1.350 57.738 56.400 -0.020 0.000 0.799 101 E CB -0.815 28.817 29.700 -0.112 0.000 0.752 101 E HN 0.689 nan 8.360 nan 0.000 0.449 102 A N 1.869 124.684 122.820 -0.008 0.000 1.877 102 A HA -0.223 4.098 4.320 0.001 0.000 0.216 102 A C 2.095 179.685 177.584 0.009 0.000 1.186 102 A CA 1.799 53.840 52.037 0.006 0.000 0.620 102 A CB -0.409 18.584 19.000 -0.013 0.000 0.822 102 A HN 0.137 nan 8.150 nan 0.000 0.443 103 K N -1.499 118.880 120.400 -0.036 0.000 2.063 103 K HA -0.129 4.192 4.320 0.001 0.000 0.208 103 K C 1.671 178.215 176.600 -0.093 0.000 1.048 103 K CA 1.564 57.797 56.287 -0.091 0.000 0.928 103 K CB -0.376 32.015 32.500 -0.181 0.000 0.713 103 K HN 0.451 nan 8.250 nan 0.000 0.442 104 F N 1.456 121.354 119.950 -0.087 0.000 2.171 104 F HA -0.108 4.419 4.527 0.001 0.000 0.300 104 F C 1.647 177.371 175.800 -0.127 0.000 1.090 104 F CA 0.638 58.572 58.000 -0.110 0.000 1.293 104 F CB -0.508 38.400 39.000 -0.154 0.000 1.013 104 F HN -0.029 nan 8.300 nan 0.000 0.486 108 S N -0.409 115.403 115.700 0.187 0.000 3.004 108 S HA 0.308 4.778 4.470 0.001 0.000 0.244 108 S C -0.175 174.624 174.600 0.332 0.000 0.870 108 S CA 0.340 58.694 58.200 0.257 0.000 1.267 108 S CB 0.342 63.733 63.200 0.317 0.000 1.208 108 S HN 0.689 nan 8.310 nan 0.000 0.624 109 S N 0.257 116.109 115.700 0.254 0.000 2.643 109 S HA 0.681 5.152 4.470 0.001 0.000 0.266 109 S C -2.058 172.613 174.600 0.117 0.000 1.130 109 S CA -0.602 57.705 58.200 0.179 0.000 0.817 109 S CB 1.430 64.788 63.200 0.263 0.000 1.107 109 S HN 0.212 nan 8.310 nan 0.000 0.471 110 E N 0.826 121.063 120.200 0.061 0.000 2.145 110 E HA 0.546 4.897 4.350 0.001 0.000 0.262 110 E C -1.156 175.439 176.600 -0.008 0.000 0.883 110 E CA -0.703 55.721 56.400 0.039 0.000 0.748 110 E CB 1.198 30.925 29.700 0.044 0.000 1.140 110 E HN 0.679 nan 8.360 nan 0.000 0.417 111 L N 4.674 125.891 121.223 -0.011 0.000 2.597 111 L HA 0.156 4.497 4.340 0.001 0.000 0.271 111 L C 0.500 177.291 176.870 -0.132 0.000 1.157 111 L CA 1.157 55.950 54.840 -0.078 0.000 0.928 111 L CB 0.328 42.369 42.059 -0.030 0.000 1.216 111 L HN 0.740 nan 8.230 nan 0.000 0.481 112 T N 2.798 117.149 114.554 -0.338 0.000 3.023 112 T HA 0.430 4.780 4.350 0.001 0.000 0.249 112 T C 0.530 175.074 174.700 -0.259 0.000 1.050 112 T CA 0.394 62.324 62.100 -0.284 0.000 1.088 112 T CB 0.390 69.068 68.868 -0.317 0.000 0.946 112 T HN 0.727 nan 8.240 nan 0.000 0.480 113 G N 0.262 108.692 108.800 -0.617 0.000 2.646 113 G HA2 0.655 4.616 3.960 0.001 0.000 0.291 113 G HA3 0.655 4.616 3.960 0.001 0.000 0.291 113 G C -2.041 172.852 174.900 -0.011 0.000 1.445 113 G CA -0.788 44.233 45.100 -0.132 0.000 0.814 113 G HN 0.228 nan 8.290 nan 0.000 0.495 114 I N 0.442 121.104 120.570 0.154 0.000 2.466 114 I HA 0.334 4.505 4.170 0.001 0.000 0.289 114 I C -1.083 175.148 176.117 0.190 0.000 1.026 114 I CA -0.748 60.637 61.300 0.142 0.000 1.078 114 I CB 2.082 40.151 38.000 0.116 0.000 1.249 114 I HN 0.088 nan 8.210 nan 0.000 0.429 115 L N 6.889 128.189 121.223 0.130 0.000 2.272 115 L HA 0.392 4.733 4.340 0.001 0.000 0.289 115 L C -0.800 176.183 176.870 0.189 0.000 1.032 115 L CA -0.180 54.737 54.840 0.128 0.000 0.810 115 L CB 1.009 42.969 42.059 -0.164 0.000 1.205 115 L HN 0.533 nan 8.230 nan 0.000 0.422 116 W N 5.487 126.850 121.300 0.105 0.000 2.656 116 W HA 0.416 5.076 4.660 0.001 0.000 0.327 116 W C -1.469 175.150 176.519 0.167 0.000 1.041 116 W CA -0.414 56.953 57.345 0.036 0.000 1.229 116 W CB 1.400 30.834 29.460 -0.043 0.000 1.397 116 W HN 0.581 nan 8.180 nan 0.000 0.479 117 H N 5.985 124.699 119.070 -0.593 0.000 3.224 117 H HA 0.215 4.772 4.556 0.001 0.000 0.331 117 H C -1.681 173.328 175.328 -0.531 0.000 1.002 117 H CA 0.076 55.942 56.048 -0.304 0.000 1.473 117 H CB 1.768 31.525 29.762 -0.007 0.000 1.830 117 H HN 0.549 nan 8.280 nan 0.000 0.485 118 Q N 2.911 122.334 119.800 -0.628 0.000 2.527 118 Q HA 0.423 4.764 4.340 0.001 0.000 0.280 118 Q C -0.640 175.321 176.000 -0.065 0.000 0.977 118 Q CA 0.254 55.867 55.803 -0.317 0.000 0.837 118 Q CB 1.652 30.058 28.738 -0.553 0.000 1.454 118 Q HN 0.926 nan 8.270 nan 0.000 0.387 119 G N 2.033 110.843 108.800 0.018 0.000 3.272 119 G HA2 -0.127 3.834 3.960 0.001 0.000 0.219 119 G HA3 -0.127 3.834 3.960 0.001 0.000 0.219 119 G C 0.280 175.184 174.900 0.007 0.000 0.952 119 G CA 0.433 45.517 45.100 -0.028 0.000 0.833 119 G HN 0.491 nan 8.290 nan 0.000 0.608 120 E N 1.268 121.502 120.200 0.055 0.000 2.072 120 E HA 0.059 4.410 4.350 0.001 0.000 0.191 120 E C 2.234 178.885 176.600 0.085 0.000 0.985 120 E CA 1.422 57.865 56.400 0.071 0.000 0.801 120 E CB -0.085 29.668 29.700 0.088 0.000 0.750 120 E HN 0.306 nan 8.360 nan 0.000 0.452 121 S N 0.477 116.242 115.700 0.107 0.000 2.720 121 S HA -0.020 4.451 4.470 0.001 0.000 0.222 121 S C -0.061 174.615 174.600 0.126 0.000 0.958 121 S CA 0.555 58.826 58.200 0.118 0.000 0.943 121 S CB -0.063 63.220 63.200 0.138 0.000 0.779 121 S HN 0.214 nan 8.310 nan 0.000 0.526 122 D N -0.464 120.003 120.400 0.111 0.000 2.539 122 D HA 0.158 4.799 4.640 0.001 0.000 0.232 122 D C 0.159 176.510 176.300 0.085 0.000 1.256 122 D CA 0.017 54.087 54.000 0.117 0.000 0.810 122 D CB 0.689 41.577 40.800 0.147 0.000 1.090 122 D HN 0.033 nan 8.370 nan 0.000 0.519 123 S N 0.708 116.454 115.700 0.077 0.000 2.667 123 S HA 0.258 4.729 4.470 0.001 0.000 0.251 123 S C -0.316 174.338 174.600 0.090 0.000 1.075 123 S CA -0.199 58.054 58.200 0.088 0.000 1.130 123 S CB -0.497 62.772 63.200 0.115 0.000 0.795 123 S HN 0.196 nan 8.310 nan 0.000 0.462 124 L N -2.269 119.008 121.223 0.089 0.000 2.479 124 L HA 0.618 4.959 4.340 0.001 0.000 0.255 124 L C -0.345 176.561 176.870 0.060 0.000 1.026 124 L CA -1.438 53.441 54.840 0.066 0.000 0.842 124 L CB -0.258 41.835 42.059 0.056 0.000 1.444 124 L HN 0.135 nan 8.230 nan 0.000 0.409 125 N N -0.006 118.712 118.700 0.030 0.000 2.759 125 N HA 0.068 4.808 4.740 0.001 0.000 0.277 125 N C 0.671 176.175 175.510 -0.009 0.000 0.982 125 N CA 1.604 54.657 53.050 0.006 0.000 0.833 125 N CB -1.635 36.854 38.487 0.003 0.000 0.927 125 N HN 1.932 nan 8.380 nan 0.000 0.573 126 G N 2.089 110.889 108.800 -0.000 0.000 2.536 126 G HA2 -0.472 3.489 3.960 0.001 0.000 0.280 126 G HA3 -0.472 3.489 3.960 0.001 0.000 0.280 126 G C 0.480 175.314 174.900 -0.109 0.000 1.152 126 G CA 1.329 46.330 45.100 -0.164 0.000 0.970 126 G HN 1.909 nan 8.290 nan 0.000 0.549 127 N N -0.968 117.633 118.700 -0.166 0.000 2.653 127 N HA -0.400 4.341 4.740 0.001 0.000 0.248 127 N C 1.145 176.699 175.510 0.074 0.000 1.154 127 N CA 3.004 56.034 53.050 -0.033 0.000 0.780 127 N CB -1.699 36.818 38.487 0.050 0.000 1.155 127 N HN 1.820 nan 8.380 nan 0.000 0.570 128 Y N -1.245 119.103 120.300 0.080 0.000 2.478 128 Y HA 0.427 4.977 4.550 0.001 0.000 0.261 128 Y C 1.769 177.761 175.900 0.153 0.000 1.127 128 Y CA -0.235 57.935 58.100 0.116 0.000 1.288 128 Y CB 0.004 38.503 38.460 0.064 0.000 1.084 128 Y HN 0.005 nan 8.280 nan 0.000 0.530 129 K N 0.904 121.103 120.400 -0.335 0.000 2.459 129 K HA 0.107 4.428 4.320 0.001 0.000 0.193 129 K C 0.969 177.567 176.600 -0.004 0.000 1.030 129 K CA 1.101 57.270 56.287 -0.196 0.000 1.026 129 K CB 0.362 32.637 32.500 -0.375 0.000 0.809 129 K HN 0.447 nan 8.250 nan 0.000 0.504 130 V N -3.816 116.132 119.914 0.057 0.000 3.398 130 V HA 0.115 4.235 4.120 0.001 0.000 0.298 130 V C 1.459 177.645 176.094 0.154 0.000 1.496 130 V CA -0.474 61.877 62.300 0.085 0.000 1.044 130 V CB -0.730 31.114 31.823 0.035 0.000 0.880 130 V HN 0.068 nan 8.190 nan 0.000 0.443 131 Y N 1.137 121.503 120.300 0.110 0.000 2.145 131 Y HA -0.191 4.360 4.550 0.001 0.000 0.286 131 Y C 2.429 178.383 175.900 0.090 0.000 1.145 131 Y CA 2.518 60.681 58.100 0.106 0.000 1.148 131 Y CB -0.365 38.177 38.460 0.137 0.000 0.981 131 Y HN 0.353 nan 8.280 nan 0.000 0.507 132 Y N 1.961 122.325 120.300 0.106 0.000 2.014 132 Y HA -0.366 4.185 4.550 0.001 0.000 0.270 132 Y C 2.613 178.493 175.900 -0.034 0.000 1.145 132 Y CA 2.796 60.921 58.100 0.041 0.000 1.106 132 Y CB -0.873 37.679 38.460 0.153 0.000 0.968 132 Y HN 0.283 nan 8.280 nan 0.000 0.484 133 K N -0.325 120.301 120.400 0.378 0.000 2.160 133 K HA -0.262 4.058 4.320 0.001 0.000 0.206 133 K C 2.034 178.665 176.600 0.051 0.000 1.047 133 K CA 2.035 58.450 56.287 0.213 0.000 0.930 133 K CB -0.302 32.260 32.500 0.105 0.000 0.720 133 K HN 0.137 nan 8.250 nan 0.000 0.450 134 K N 1.187 121.562 120.400 -0.041 0.000 2.031 134 K HA 0.067 4.388 4.320 0.001 0.000 0.205 134 K C 1.991 178.438 176.600 -0.254 0.000 1.049 134 K CA 0.935 57.145 56.287 -0.129 0.000 0.939 134 K CB -0.275 32.140 32.500 -0.141 0.000 0.717 134 K HN 0.195 nan 8.250 nan 0.000 0.438 135 L N 0.277 121.214 121.223 -0.475 0.000 2.083 135 L HA -0.161 4.180 4.340 0.001 0.000 0.209 135 L C 2.005 178.608 176.870 -0.445 0.000 1.083 135 L CA 0.862 55.267 54.840 -0.725 0.000 0.752 135 L CB -0.267 41.026 42.059 -1.278 0.000 0.899 135 L HN 0.236 nan 8.230 nan 0.000 0.433 136 L N 0.044 121.188 121.223 -0.132 0.000 2.042 136 L HA -0.259 4.082 4.340 0.001 0.000 0.210 136 L C 2.307 179.188 176.870 0.019 0.000 1.076 136 L CA 1.856 56.776 54.840 0.134 0.000 0.749 136 L CB -0.576 41.635 42.059 0.253 0.000 0.893 136 L HN 0.190 nan 8.230 nan 0.000 0.432 137 L N -1.481 119.720 121.223 -0.036 0.000 2.141 137 L HA -0.215 4.126 4.340 0.001 0.000 0.209 137 L C 2.454 179.272 176.870 -0.085 0.000 1.094 137 L CA 1.167 55.975 54.840 -0.053 0.000 0.763 137 L CB -0.478 41.538 42.059 -0.071 0.000 0.908 137 L HN 0.267 nan 8.230 nan 0.000 0.437 138 I N -0.455 120.038 120.570 -0.128 0.000 2.233 138 I HA -0.260 3.911 4.170 0.001 0.000 0.243 138 I C 2.410 178.548 176.117 0.035 0.000 1.093 138 I CA 0.989 62.243 61.300 -0.076 0.000 1.380 138 I CB -0.167 37.756 38.000 -0.128 0.000 1.067 138 I HN 0.147 nan 8.210 nan 0.000 0.413 139 I N 0.782 121.306 120.570 -0.078 0.000 2.252 139 I HA -0.262 3.908 4.170 0.001 0.000 0.245 139 I C 2.547 178.694 176.117 0.050 0.000 1.102 139 I CA 1.509 62.799 61.300 -0.017 0.000 1.385 139 I CB -1.245 36.770 38.000 0.026 0.000 1.064 139 I HN 0.397 nan 8.210 nan 0.000 0.414 140 E N 1.309 121.535 120.200 0.042 0.000 2.058 140 E HA -0.242 4.108 4.350 0.001 0.000 0.194 140 E C 2.262 178.902 176.600 0.066 0.000 0.997 140 E CA 1.757 58.182 56.400 0.042 0.000 0.801 140 E CB 0.049 29.765 29.700 0.027 0.000 0.746 140 E HN 0.411 nan 8.360 nan 0.000 0.450 141 A N 1.000 123.872 122.820 0.087 0.000 1.972 141 A HA -0.125 4.195 4.320 0.001 0.000 0.219 141 A C 2.226 179.954 177.584 0.239 0.000 1.169 141 A CA 0.953 53.080 52.037 0.149 0.000 0.635 141 A CB -0.536 18.534 19.000 0.117 0.000 0.810 141 A HN 0.329 nan 8.150 nan 0.000 0.446 142 L N -1.064 120.313 121.223 0.257 0.000 2.005 142 L HA -0.196 4.145 4.340 0.001 0.000 0.207 142 L C 2.946 179.872 176.870 0.093 0.000 1.072 142 L CA 1.578 56.522 54.840 0.173 0.000 0.744 142 L CB -0.452 41.681 42.059 0.123 0.000 0.895 142 L HN 0.376 nan 8.230 nan 0.000 0.433 143 R N -0.116 120.430 120.500 0.076 0.000 2.083 143 R HA -0.226 4.114 4.340 0.001 0.000 0.237 143 R C 2.300 178.630 176.300 0.049 0.000 1.137 143 R CA 1.656 57.788 56.100 0.052 0.000 0.951 143 R CB -0.320 30.005 30.300 0.042 0.000 0.851 143 R HN 0.297 nan 8.270 nan 0.000 0.434 144 K N 0.901 121.336 120.400 0.057 0.000 1.984 144 K HA -0.160 4.160 4.320 0.001 0.000 0.209 144 K C 1.970 178.602 176.600 0.052 0.000 1.046 144 K CA 1.355 57.672 56.287 0.049 0.000 0.934 144 K CB 0.097 32.627 32.500 0.049 0.000 0.717 144 K HN -0.008 nan 8.250 nan 0.000 0.438 145 E N 0.802 121.047 120.200 0.075 0.000 2.058 145 E HA -0.183 4.168 4.350 0.001 0.000 0.194 145 E C 1.913 178.536 176.600 0.039 0.000 0.997 145 E CA 1.237 57.679 56.400 0.070 0.000 0.801 145 E CB -0.095 29.675 29.700 0.117 0.000 0.746 145 E HN 0.415 nan 8.360 nan 0.000 0.450 146 L N 0.531 121.775 121.223 0.035 0.000 2.611 146 L HA 0.129 4.470 4.340 0.001 0.000 0.229 146 L C 0.590 177.471 176.870 0.018 0.000 1.137 146 L CA -0.142 54.708 54.840 0.016 0.000 0.901 146 L CB -0.562 41.503 42.059 0.010 0.000 1.098 146 L HN 0.196 nan 8.230 nan 0.000 0.456 147 N N 1.240 119.955 118.700 0.024 0.000 2.714 147 N HA -0.170 4.571 4.740 0.001 0.000 0.253 147 N C -0.346 175.178 175.510 0.023 0.000 1.024 147 N CA 0.298 53.361 53.050 0.022 0.000 0.726 147 N CB -0.213 38.283 38.487 0.016 0.000 0.908 147 N HN 0.221 nan 8.380 nan 0.000 0.542 148 V N -1.624 118.306 119.914 0.028 0.000 2.464 148 V HA 0.356 4.477 4.120 0.001 0.000 0.255 148 V C -1.344 174.771 176.094 0.035 0.000 0.946 148 V CA -0.960 61.358 62.300 0.031 0.000 0.988 148 V CB 1.112 32.953 31.823 0.030 0.000 1.210 148 V HN 0.048 nan 8.190 nan 0.000 0.523 149 P HA -0.043 nan 4.420 nan 0.000 0.225 149 P C 0.197 177.512 177.300 0.026 0.000 1.148 149 P CA 1.569 64.684 63.100 0.025 0.000 0.779 149 P CB 0.281 31.992 31.700 0.019 0.000 0.780 150 D N -1.227 119.195 120.400 0.037 0.000 2.538 150 D HA 0.075 4.716 4.640 0.001 0.000 0.241 150 D C 0.966 177.311 176.300 0.075 0.000 1.297 150 D CA -0.498 53.529 54.000 0.045 0.000 0.804 150 D CB -1.177 39.643 40.800 0.034 0.000 1.122 150 D HN 0.254 nan 8.370 nan 0.000 0.519 151 I N -0.824 119.797 120.570 0.086 0.000 2.692 151 I HA 0.333 4.504 4.170 0.001 0.000 0.284 151 I C -2.242 173.988 176.117 0.189 0.000 1.159 151 I CA -1.823 59.556 61.300 0.132 0.000 1.423 151 I CB 0.371 38.433 38.000 0.103 0.000 1.380 151 I HN -0.276 nan 8.210 nan 0.000 0.580 152 P HA 0.141 nan 4.420 nan 0.000 0.271 152 P C -0.674 176.866 177.300 0.400 0.000 1.226 152 P CA -0.038 63.308 63.100 0.410 0.000 0.765 152 P CB 1.342 33.354 31.700 0.520 0.000 0.835 153 I N 4.686 125.431 120.570 0.291 0.000 2.330 153 I HA 0.344 4.514 4.170 0.001 0.000 0.289 153 I C -0.906 175.382 176.117 0.285 0.000 1.001 153 I CA -1.105 60.342 61.300 0.246 0.000 1.193 153 I CB 0.347 38.431 38.000 0.140 0.000 1.345 153 I HN 0.077 nan 8.210 nan 0.000 0.461 154 I N 8.671 129.433 120.570 0.320 0.000 2.359 154 I HA 0.439 4.610 4.170 0.001 0.000 0.294 154 I C -0.151 176.082 176.117 0.192 0.000 0.987 154 I CA -0.333 61.117 61.300 0.250 0.000 1.225 154 I CB 1.412 39.532 38.000 0.199 0.000 1.366 154 I HN 0.596 nan 8.210 nan 0.000 0.466 155 I N 2.653 123.296 120.570 0.121 0.000 2.466 155 I HA 0.909 5.079 4.170 0.001 0.000 0.289 155 I C 0.040 176.180 176.117 0.039 0.000 1.026 155 I CA -0.347 61.088 61.300 0.225 0.000 1.078 155 I CB 1.712 39.899 38.000 0.313 0.000 1.249 155 I HN 0.562 nan 8.210 nan 0.000 0.429 156 G N 3.595 112.489 108.800 0.158 0.000 2.437 156 G HA2 0.634 4.594 3.960 0.001 0.000 0.319 156 G HA3 0.634 4.594 3.960 0.001 0.000 0.319 156 G C -0.031 175.068 174.900 0.332 0.000 1.158 156 G CA -0.560 44.647 45.100 0.178 0.000 0.899 156 G HN 0.974 nan 8.290 nan 0.000 0.502 157 G N -1.030 107.944 108.800 0.291 0.000 2.588 157 G HA2 0.514 4.474 3.960 0.001 0.000 0.281 157 G HA3 0.514 4.474 3.960 0.001 0.000 0.281 157 G C -0.183 174.922 174.900 0.341 0.000 1.236 157 G CA -0.814 44.533 45.100 0.412 0.000 0.969 157 G HN 0.618 nan 8.290 nan 0.000 0.504 158 L N 0.161 121.510 121.223 0.210 0.000 2.343 158 L HA 0.490 4.831 4.340 0.001 0.000 0.275 158 L C 1.221 178.011 176.870 -0.133 0.000 1.056 158 L CA -0.958 53.932 54.840 0.082 0.000 0.804 158 L CB 1.265 43.353 42.059 0.049 0.000 1.203 158 L HN 0.637 nan 8.230 nan 0.000 0.440 159 G N 0.191 108.722 108.800 -0.449 0.000 2.484 159 G HA2 -0.013 3.947 3.960 0.001 0.000 0.235 159 G HA3 -0.013 3.947 3.960 0.001 0.000 0.235 159 G C 0.312 174.543 174.900 -1.115 0.000 1.282 159 G CA -0.369 44.175 45.100 -0.927 0.000 0.857 159 G HN 0.780 nan 8.290 nan 0.000 0.571 160 D N 1.278 121.283 120.400 -0.659 0.000 2.363 160 D HA -0.060 4.581 4.640 0.001 0.000 0.226 160 D C 1.864 177.866 176.300 -0.498 0.000 1.020 160 D CA 0.621 54.340 54.000 -0.469 0.000 0.892 160 D CB 0.074 40.845 40.800 -0.050 0.000 0.900 160 D HN 0.585 nan 8.370 nan 0.000 0.531 161 F N -0.213 119.575 119.950 -0.270 0.000 2.710 161 F HA 0.184 4.712 4.527 0.001 0.000 0.298 161 F C 1.013 176.671 175.800 -0.237 0.000 1.137 161 F CA -0.395 57.493 58.000 -0.186 0.000 1.444 161 F CB -0.743 38.182 39.000 -0.124 0.000 1.111 161 F HN -0.264 nan 8.300 nan 0.000 0.580 162 L N 1.430 122.223 121.223 -0.718 0.000 2.492 162 L HA 0.233 4.573 4.340 0.001 0.000 0.280 162 L C 1.560 178.307 176.870 -0.205 0.000 1.240 162 L CA 0.704 55.270 54.840 -0.455 0.000 0.831 162 L CB -0.304 41.331 42.059 -0.708 0.000 1.100 162 L HN 0.528 nan 8.230 nan 0.000 0.505 163 G N 1.149 109.948 108.800 -0.002 0.000 2.273 163 G HA2 -0.290 3.670 3.960 0.001 0.000 0.280 163 G HA3 -0.290 3.670 3.960 0.001 0.000 0.280 163 G C 0.553 175.504 174.900 0.084 0.000 1.047 163 G CA 0.928 46.085 45.100 0.095 0.000 0.869 163 G HN 0.842 nan 8.290 nan 0.000 0.502 164 K N -1.646 118.793 120.400 0.065 0.000 2.826 164 K HA 0.198 4.519 4.320 0.001 0.000 0.195 164 K C 0.327 176.960 176.600 0.055 0.000 1.516 164 K CA -0.055 56.271 56.287 0.064 0.000 1.213 164 K CB 0.712 33.254 32.500 0.071 0.000 1.762 164 K HN 0.192 nan 8.250 nan 0.000 0.583 165 E N 1.235 121.474 120.200 0.066 0.000 2.227 165 E HA 0.240 4.590 4.350 0.001 0.000 0.268 165 E C -0.180 176.454 176.600 0.057 0.000 0.907 165 E CA -0.580 55.854 56.400 0.056 0.000 0.786 165 E CB 1.055 30.791 29.700 0.060 0.000 1.191 165 E HN 0.183 nan 8.360 nan 0.000 0.411 166 R N 1.525 122.041 120.500 0.026 0.000 3.291 166 R HA -0.349 3.992 4.340 0.001 0.000 0.644 166 R C 1.399 177.670 176.300 -0.049 0.000 0.243 166 R CA 2.120 58.204 56.100 -0.027 0.000 1.743 166 R CB -1.741 28.580 30.300 0.035 0.000 0.711 166 R HN 0.603 nan 8.270 nan 0.000 0.591 167 F N 1.387 121.331 119.950 -0.010 0.000 2.449 167 F HA -0.014 4.514 4.527 0.001 0.000 0.299 167 F C 2.471 178.255 175.800 -0.027 0.000 1.092 167 F CA 1.817 59.802 58.000 -0.025 0.000 1.446 167 F CB -0.325 38.641 39.000 -0.056 0.000 1.084 167 F HN 0.662 nan 8.300 nan 0.000 0.567 168 G N -1.340 107.547 108.800 0.144 0.000 3.044 168 G HA2 -0.053 3.908 3.960 0.001 0.000 0.223 168 G HA3 -0.053 3.908 3.960 0.001 0.000 0.223 168 G C 1.462 176.402 174.900 0.068 0.000 1.123 168 G CA -0.183 44.978 45.100 0.102 0.000 0.765 168 G HN 0.225 nan 8.290 nan 0.000 0.546 169 K N 0.625 121.054 120.400 0.049 0.000 2.211 169 K HA -0.030 4.291 4.320 0.001 0.000 0.204 169 K C 2.304 178.927 176.600 0.039 0.000 1.047 169 K CA 1.289 57.598 56.287 0.037 0.000 0.935 169 K CB -0.267 32.239 32.500 0.011 0.000 0.728 169 K HN 0.209 nan 8.250 nan 0.000 0.452 170 G N -0.606 108.215 108.800 0.034 0.000 2.744 170 G HA2 -0.097 3.863 3.960 0.001 0.000 0.211 170 G HA3 -0.097 3.863 3.960 0.001 0.000 0.211 170 G C 0.287 175.222 174.900 0.060 0.000 1.143 170 G CA 0.132 45.255 45.100 0.037 0.000 0.788 170 G HN 0.322 nan 8.290 nan 0.000 0.534 171 C N 2.610 121.955 119.300 0.076 0.000 2.700 171 C HA 0.324 4.784 4.460 0.001 0.000 0.529 171 C C 2.070 177.166 174.990 0.177 0.000 1.093 171 C CA -0.137 58.945 59.018 0.107 0.000 1.320 171 C CB -1.506 26.285 27.740 0.085 0.000 1.478 171 C HN 0.476 nan 8.230 nan 0.000 0.598 172 T N -2.865 111.772 114.554 0.138 0.000 3.100 172 T HA 0.026 4.377 4.350 0.001 0.000 0.253 172 T C 0.846 175.614 174.700 0.114 0.000 1.118 172 T CA 0.842 63.033 62.100 0.151 0.000 1.058 172 T CB -0.080 68.838 68.868 0.083 0.000 0.953 172 T HN 0.686 nan 8.240 nan 0.000 0.515 173 E N 0.398 120.652 120.200 0.090 0.000 2.496 173 E HA 0.175 4.526 4.350 0.001 0.000 0.200 173 E C 0.794 177.414 176.600 0.035 0.000 1.016 173 E CA -0.376 56.038 56.400 0.024 0.000 0.962 173 E CB 0.005 29.671 29.700 -0.056 0.000 1.071 173 E HN 0.821 nan 8.360 nan 0.000 0.457 174 Y N 0.022 120.334 120.300 0.019 0.000 2.165 174 Y HA -0.235 4.316 4.550 0.001 0.000 0.286 174 Y C 1.799 177.673 175.900 -0.043 0.000 1.155 174 Y CA 1.549 59.630 58.100 -0.031 0.000 1.164 174 Y CB -0.656 37.764 38.460 -0.068 0.000 0.978 174 Y HN -0.032 nan 8.280 nan 0.000 0.513 175 N N -0.218 117.928 118.700 -0.923 0.000 2.289 175 N HA -0.143 4.598 4.740 0.001 0.000 0.184 175 N C 1.147 176.380 175.510 -0.461 0.000 1.016 175 N CA 1.322 53.950 53.050 -0.703 0.000 0.872 175 N CB -0.505 37.466 38.487 -0.860 0.000 0.973 175 N HN 0.405 nan 8.380 nan 0.000 0.433 176 F N -0.018 119.651 119.950 -0.469 0.000 2.325 176 F HA 0.056 4.583 4.527 0.001 0.000 0.299 176 F C 1.912 177.489 175.800 -0.371 0.000 1.090 176 F CA 0.380 58.054 58.000 -0.544 0.000 1.392 176 F CB -0.018 38.332 39.000 -1.083 0.000 1.053 176 F HN 0.095 nan 8.300 nan 0.000 0.521 177 I N -0.028 120.473 120.570 -0.114 0.000 2.353 177 I HA -0.237 3.933 4.170 0.001 0.000 0.248 177 I C 1.842 177.883 176.117 -0.127 0.000 1.119 177 I CA 1.230 62.441 61.300 -0.149 0.000 1.417 177 I CB -1.387 36.486 38.000 -0.211 0.000 1.078 177 I HN 0.214 nan 8.210 nan 0.000 0.421 178 N N 0.867 119.511 118.700 -0.094 0.000 2.104 178 N HA -0.240 4.501 4.740 0.001 0.000 0.190 178 N C 1.754 177.146 175.510 -0.195 0.000 1.024 178 N CA 1.246 54.257 53.050 -0.064 0.000 0.853 178 N CB -0.001 38.484 38.487 -0.003 0.000 1.008 178 N HN 0.213 nan 8.380 nan 0.000 0.424 179 K N 0.984 121.265 120.400 -0.198 0.000 2.057 179 K HA -0.088 4.233 4.320 0.001 0.000 0.207 179 K C 1.762 178.293 176.600 -0.116 0.000 1.049 179 K CA 0.976 57.151 56.287 -0.187 0.000 0.931 179 K CB 0.136 32.523 32.500 -0.190 0.000 0.714 179 K HN 0.148 nan 8.250 nan 0.000 0.440 180 E N 0.368 120.557 120.200 -0.018 0.000 2.106 180 E HA -0.127 4.224 4.350 0.001 0.000 0.192 180 E C 2.041 178.674 176.600 0.055 0.000 0.984 180 E CA 0.837 57.317 56.400 0.133 0.000 0.806 180 E CB -0.109 29.756 29.700 0.275 0.000 0.750 180 E HN 0.317 nan 8.360 nan 0.000 0.458 181 L N 0.623 121.822 121.223 -0.040 0.000 2.027 181 L HA -0.222 4.119 4.340 0.001 0.000 0.206 181 L C 2.677 179.367 176.870 -0.301 0.000 1.074 181 L CA 1.290 56.106 54.840 -0.041 0.000 0.745 181 L CB -0.427 41.697 42.059 0.109 0.000 0.898 181 L HN 0.113 nan 8.230 nan 0.000 0.433 182 Q N -0.003 119.372 119.800 -0.708 0.000 2.002 182 Q HA -0.281 4.060 4.340 0.001 0.000 0.204 182 Q C 2.278 177.385 176.000 -1.489 0.000 0.988 182 Q CA 1.949 56.990 55.803 -1.270 0.000 0.843 182 Q CB -0.186 27.964 28.738 -0.981 0.000 0.908 182 Q HN 0.278 nan 8.270 nan 0.000 0.420 183 K N 0.177 120.166 120.400 -0.686 0.000 2.034 183 K HA -0.246 4.075 4.320 0.001 0.000 0.214 183 K C 1.969 178.444 176.600 -0.209 0.000 1.051 183 K CA 1.685 57.797 56.287 -0.292 0.000 0.931 183 K CB -0.342 32.223 32.500 0.109 0.000 0.715 183 K HN 0.153 nan 8.250 nan 0.000 0.446 184 F N 1.137 120.899 119.950 -0.313 0.000 2.120 184 F HA -0.267 4.261 4.527 0.001 0.000 0.300 184 F C 2.106 177.691 175.800 -0.358 0.000 1.095 184 F CA 1.840 59.554 58.000 -0.475 0.000 1.249 184 F CB -0.451 38.143 39.000 -0.678 0.000 0.995 184 F HN 0.163 nan 8.300 nan 0.000 0.480 185 A N 0.286 122.945 122.820 -0.268 0.000 1.858 185 A HA -0.157 4.164 4.320 0.001 0.000 0.216 185 A C 2.039 179.557 177.584 -0.110 0.000 1.190 185 A CA 1.862 53.783 52.037 -0.194 0.000 0.617 185 A CB -1.433 17.492 19.000 -0.125 0.000 0.827 185 A HN 0.407 nan 8.150 nan 0.000 0.443 186 F N 0.360 120.255 119.950 -0.091 0.000 2.102 186 F HA -0.098 4.430 4.527 0.001 0.000 0.298 186 F C 2.378 178.161 175.800 -0.027 0.000 1.105 186 F CA 1.227 59.219 58.000 -0.014 0.000 1.239 186 F CB -1.309 37.655 39.000 -0.060 0.000 0.991 186 F HN 0.308 nan 8.300 nan 0.000 0.474 187 E N -0.462 119.794 120.200 0.093 0.000 2.072 187 E HA -0.119 4.232 4.350 0.001 0.000 0.191 187 E C 0.754 177.284 176.600 -0.118 0.000 0.985 187 E CA 0.599 57.008 56.400 0.015 0.000 0.801 187 E CB -0.114 29.622 29.700 0.060 0.000 0.750 187 E HN 0.260 nan 8.360 nan 0.000 0.452 188 Q N 1.732 121.337 119.800 -0.326 0.000 2.293 188 Q HA 0.101 4.441 4.340 0.001 0.000 0.251 188 Q C -0.735 175.103 176.000 -0.270 0.000 0.930 188 Q CA 0.032 55.582 55.803 -0.423 0.000 0.893 188 Q CB 0.708 28.889 28.738 -0.928 0.000 1.215 188 Q HN 0.049 nan 8.270 nan 0.000 0.425 189 D N 1.449 121.731 120.400 -0.197 0.000 2.389 189 D HA 0.040 4.681 4.640 0.001 0.000 0.247 189 D C 0.022 176.222 176.300 -0.166 0.000 1.128 189 D CA 0.185 54.101 54.000 -0.139 0.000 0.884 189 D CB 0.192 40.944 40.800 -0.079 0.000 1.194 189 D HN 0.484 nan 8.370 nan 0.000 0.441 190 N N -0.261 118.323 118.700 -0.194 0.000 2.735 190 N HA -0.182 4.559 4.740 0.001 0.000 0.248 190 N C -1.198 174.088 175.510 -0.374 0.000 1.083 190 N CA 0.450 53.382 53.050 -0.198 0.000 0.703 190 N CB -1.154 37.334 38.487 0.003 0.000 1.005 190 N HN 0.270 nan 8.380 nan 0.000 0.550 191 C N 0.753 119.648 119.300 -0.675 0.000 2.441 191 C HA 0.622 5.083 4.460 0.001 0.000 0.318 191 C C -0.515 174.096 174.990 -0.633 0.000 1.222 191 C CA -0.774 57.989 59.018 -0.425 0.000 1.474 191 C CB 0.277 27.921 27.740 -0.161 0.000 2.125 191 C HN 0.314 nan 8.230 nan 0.000 0.479 192 Y N 1.433 121.890 120.300 0.262 0.000 2.425 192 Y HA 0.590 5.141 4.550 0.001 0.000 0.344 192 Y C -0.237 175.904 175.900 0.402 0.000 0.969 192 Y CA -0.875 57.452 58.100 0.377 0.000 1.052 192 Y CB 1.032 39.572 38.460 0.134 0.000 1.215 192 Y HN 0.645 nan 8.280 nan 0.000 0.451 193 F N 2.605 122.889 119.950 0.556 0.000 2.377 193 F HA 0.735 5.263 4.527 0.001 0.000 0.328 193 F C -0.817 175.112 175.800 0.215 0.000 1.094 193 F CA -1.097 57.042 58.000 0.231 0.000 1.093 193 F CB 0.955 39.998 39.000 0.071 0.000 1.214 193 F HN 0.177 nan 8.300 nan 0.000 0.518 194 V N 4.768 124.118 119.914 -0.940 0.000 2.419 194 V HA 0.187 4.307 4.120 0.001 0.000 0.287 194 V C 0.044 175.711 176.094 -0.711 0.000 1.017 194 V CA -0.885 61.049 62.300 -0.609 0.000 0.844 194 V CB 1.116 32.601 31.823 -0.564 0.000 1.011 194 V HN 0.940 nan 8.190 nan 0.000 0.429 195 T N 3.394 117.725 114.554 -0.372 0.000 2.906 195 T HA 0.312 4.662 4.350 0.001 0.000 0.320 195 T C 0.964 175.749 174.700 0.142 0.000 1.088 195 T CA 0.685 62.764 62.100 -0.035 0.000 1.120 195 T CB 1.025 69.993 68.868 0.167 0.000 1.000 195 T HN 1.009 nan 8.240 nan 0.000 0.550 196 A N 3.492 126.382 122.820 0.117 0.000 2.564 196 A HA 0.484 4.805 4.320 0.001 0.000 0.279 196 A C 0.992 178.559 177.584 -0.028 0.000 1.232 196 A CA -0.451 51.554 52.037 -0.053 0.000 0.950 196 A CB 0.107 19.007 19.000 -0.167 0.000 1.138 196 A HN 0.732 nan 8.150 nan 0.000 0.526 197 S N -0.551 115.185 115.700 0.059 0.000 2.566 197 S HA 0.382 4.853 4.470 0.001 0.000 0.280 197 S C 1.638 176.266 174.600 0.046 0.000 1.343 197 S CA 0.866 59.103 58.200 0.062 0.000 1.036 197 S CB 0.661 63.914 63.200 0.089 0.000 0.866 197 S HN 1.640 nan 8.310 nan 0.000 0.526 198 G N 0.940 109.770 108.800 0.050 0.000 2.412 198 G HA2 -0.274 3.686 3.960 0.001 0.000 0.252 198 G HA3 -0.274 3.686 3.960 0.001 0.000 0.252 198 G C 0.140 175.065 174.900 0.043 0.000 1.038 198 G CA 0.286 45.415 45.100 0.049 0.000 0.628 198 G HN 0.619 nan 8.290 nan 0.000 0.531 199 L N 2.361 123.596 121.223 0.021 0.000 2.490 199 L HA 0.406 4.747 4.340 0.001 0.000 0.274 199 L C 1.404 178.337 176.870 0.105 0.000 1.201 199 L CA 0.676 55.521 54.840 0.009 0.000 0.869 199 L CB 0.308 42.297 42.059 -0.118 0.000 1.123 199 L HN 0.507 nan 8.230 nan 0.000 0.484 200 T N -0.571 113.984 114.554 0.002 0.000 2.937 200 T HA 0.646 4.997 4.350 0.001 0.000 0.283 200 T C -0.086 174.359 174.700 -0.425 0.000 1.012 200 T CA -0.911 61.123 62.100 -0.109 0.000 0.997 200 T CB 1.906 70.718 68.868 -0.093 0.000 1.136 200 T HN 0.803 nan 8.240 nan 0.000 0.551 201 C N 0.538 119.403 119.300 -0.725 0.000 2.848 201 C HA 0.774 5.235 4.460 0.001 0.000 0.317 201 C C 0.218 174.934 174.990 -0.457 0.000 1.260 201 C CA -1.206 57.282 59.018 -0.882 0.000 1.656 201 C CB 0.517 27.210 27.740 -1.746 0.000 2.174 201 C HN 0.904 nan 8.230 nan 0.000 0.479 202 N N 1.417 119.895 118.700 -0.370 0.000 2.263 202 N HA 0.280 5.020 4.740 0.001 0.000 0.239 202 N C -1.659 173.783 175.510 -0.113 0.000 1.317 202 N CA -1.587 51.328 53.050 -0.224 0.000 0.909 202 N CB -0.110 38.193 38.487 -0.308 0.000 1.171 202 N HN 0.506 nan 8.380 nan 0.000 0.492 203 P HA -0.114 nan 4.420 nan 0.000 0.218 203 P C 0.294 177.626 177.300 0.053 0.000 1.148 203 P CA 1.151 64.277 63.100 0.044 0.000 0.822 203 P CB 0.025 31.784 31.700 0.097 0.000 0.784 204 D N -1.245 119.181 120.400 0.044 0.000 2.384 204 D HA -0.043 4.598 4.640 0.001 0.000 0.222 204 D C 1.453 177.819 176.300 0.110 0.000 0.976 204 D CA 1.058 55.110 54.000 0.088 0.000 0.915 204 D CB -1.342 39.383 40.800 -0.125 0.000 0.896 204 D HN 0.204 nan 8.370 nan 0.000 0.523 205 G N 0.115 108.917 108.800 0.003 0.000 2.166 205 G HA2 -0.341 3.619 3.960 0.001 0.000 0.260 205 G HA3 -0.341 3.619 3.960 0.001 0.000 0.260 205 G C 0.668 175.620 174.900 0.086 0.000 0.986 205 G CA 0.627 45.739 45.100 0.019 0.000 0.683 205 G HN 0.559 nan 8.290 nan 0.000 0.527 206 I N -1.713 118.846 120.570 -0.018 0.000 4.770 206 I HA 0.315 4.486 4.170 0.001 0.000 0.327 206 I C 0.538 176.669 176.117 0.023 0.000 1.271 206 I CA -0.306 61.014 61.300 0.034 0.000 1.320 206 I CB 0.759 38.670 38.000 -0.148 0.000 1.319 206 I HN 0.222 nan 8.210 nan 0.000 0.462 207 H N 2.065 121.113 119.070 -0.037 0.000 2.488 207 H HA 0.445 5.002 4.556 0.001 0.000 0.322 207 H C -0.213 174.962 175.328 -0.255 0.000 1.078 207 H CA -0.804 55.184 56.048 -0.100 0.000 1.260 207 H CB 1.358 31.020 29.762 -0.166 0.000 1.425 207 H HN 0.055 nan 8.280 nan 0.000 0.471 208 I N 3.642 124.213 120.570 0.001 0.000 2.683 208 I HA -0.087 4.083 4.170 0.001 0.000 0.286 208 I C 0.329 176.319 176.117 -0.211 0.000 1.175 208 I CA -0.049 61.173 61.300 -0.129 0.000 1.429 208 I CB 0.186 38.155 38.000 -0.052 0.000 1.371 208 I HN 0.706 nan 8.210 nan 0.000 0.569 209 D N 4.984 125.230 120.400 -0.256 0.000 2.377 209 D HA 0.277 4.918 4.640 0.001 0.000 0.245 209 D C 0.981 177.176 176.300 -0.176 0.000 1.196 209 D CA -0.317 53.523 54.000 -0.266 0.000 0.962 209 D CB 0.775 41.437 40.800 -0.231 0.000 1.127 209 D HN 0.536 nan 8.370 nan 0.000 0.471 210 A N 0.734 123.452 122.820 -0.170 0.000 1.873 210 A HA -0.211 4.110 4.320 0.001 0.000 0.218 210 A C 2.206 179.773 177.584 -0.027 0.000 1.193 210 A CA 1.521 53.506 52.037 -0.086 0.000 0.629 210 A CB -0.914 18.053 19.000 -0.055 0.000 0.826 210 A HN 0.651 nan 8.150 nan 0.000 0.447 211 I N 0.263 120.824 120.570 -0.016 0.000 2.118 211 I HA -0.232 3.939 4.170 0.001 0.000 0.241 211 I C 2.616 178.750 176.117 0.029 0.000 1.070 211 I CA 2.167 63.481 61.300 0.022 0.000 1.327 211 I CB -1.605 36.406 38.000 0.018 0.000 1.034 211 I HN 0.271 nan 8.210 nan 0.000 0.405 212 S N 0.008 115.704 115.700 -0.007 0.000 2.402 212 S HA -0.207 4.264 4.470 0.001 0.000 0.229 212 S C 1.869 176.493 174.600 0.040 0.000 1.021 212 S CA 0.979 59.178 58.200 -0.002 0.000 0.974 212 S CB -0.212 62.954 63.200 -0.056 0.000 0.800 212 S HN 0.388 nan 8.310 nan 0.000 0.484 213 Q N 1.188 121.004 119.800 0.026 0.000 2.230 213 Q HA 0.085 4.426 4.340 0.001 0.000 0.202 213 Q C 2.093 178.164 176.000 0.118 0.000 0.963 213 Q CA 1.101 56.951 55.803 0.078 0.000 0.866 213 Q CB -0.029 28.705 28.738 -0.007 0.000 0.931 213 Q HN 0.161 nan 8.270 nan 0.000 0.452 214 R N 0.031 120.588 120.500 0.094 0.000 2.073 214 R HA -0.001 4.339 4.340 0.001 0.000 0.229 214 R C 1.976 178.355 176.300 0.130 0.000 1.120 214 R CA 1.259 57.424 56.100 0.109 0.000 0.967 214 R CB -0.188 30.194 30.300 0.138 0.000 0.862 214 R HN 0.304 nan 8.270 nan 0.000 0.436 215 K N -0.357 120.128 120.400 0.142 0.000 2.097 215 K HA -0.105 4.216 4.320 0.001 0.000 0.205 215 K C 1.967 178.730 176.600 0.273 0.000 1.050 215 K CA 0.950 57.334 56.287 0.161 0.000 0.938 215 K CB -0.281 32.299 32.500 0.133 0.000 0.718 215 K HN -0.007 nan 8.250 nan 0.000 0.442 216 F N 1.824 121.829 119.950 0.093 0.000 2.161 216 F HA -0.101 4.426 4.527 0.001 0.000 0.300 216 F C 2.165 178.101 175.800 0.227 0.000 1.089 216 F CA 1.331 59.419 58.000 0.148 0.000 1.282 216 F CB -0.893 38.154 39.000 0.079 0.000 1.010 216 F HN 0.029 nan 8.300 nan 0.000 0.485 217 G N 0.123 109.051 108.800 0.213 0.000 2.408 217 G HA2 -0.188 3.773 3.960 0.001 0.000 0.217 217 G HA3 -0.188 3.773 3.960 0.001 0.000 0.217 217 G C 1.893 176.971 174.900 0.298 0.000 1.150 217 G CA 0.805 45.996 45.100 0.151 0.000 0.776 217 G HN 0.403 nan 8.290 nan 0.000 0.542 218 L N -0.152 121.208 121.223 0.229 0.000 2.046 218 L HA -0.070 4.271 4.340 0.001 0.000 0.208 218 L C 3.186 180.231 176.870 0.293 0.000 1.077 218 L CA 1.130 56.101 54.840 0.219 0.000 0.747 218 L CB -0.383 41.756 42.059 0.133 0.000 0.896 218 L HN 0.178 nan 8.230 nan 0.000 0.432 219 R N -1.202 119.467 120.500 0.281 0.000 2.120 219 R HA -0.189 4.151 4.340 0.001 0.000 0.234 219 R C 2.251 178.694 176.300 0.238 0.000 1.123 219 R CA 1.396 57.638 56.100 0.237 0.000 0.975 219 R CB -0.487 29.959 30.300 0.243 0.000 0.866 219 R HN 0.256 nan 8.270 nan 0.000 0.446 220 Y N -0.128 120.271 120.300 0.165 0.000 2.145 220 Y HA -0.225 4.326 4.550 0.001 0.000 0.286 220 Y C 2.068 178.285 175.900 0.529 0.000 1.145 220 Y CA 1.532 59.774 58.100 0.236 0.000 1.148 220 Y CB -0.406 38.126 38.460 0.119 0.000 0.981 220 Y HN -0.006 nan 8.280 nan 0.000 0.507 221 F N 0.654 120.933 119.950 0.548 0.000 2.186 221 F HA -0.166 4.361 4.527 0.001 0.000 0.299 221 F C 2.349 178.317 175.800 0.280 0.000 1.090 221 F CA 1.518 59.669 58.000 0.251 0.000 1.307 221 F CB -0.053 38.816 39.000 -0.218 0.000 1.019 221 F HN 0.001 nan 8.300 nan 0.000 0.489 222 E N 0.942 121.262 120.200 0.199 0.000 2.085 222 E HA -0.208 4.142 4.350 0.001 0.000 0.194 222 E C 2.047 178.654 176.600 0.011 0.000 0.994 222 E CA 1.643 58.086 56.400 0.071 0.000 0.801 222 E CB -0.502 29.272 29.700 0.123 0.000 0.743 222 E HN 0.414 nan 8.360 nan 0.000 0.453 223 A N -0.411 122.452 122.820 0.071 0.000 1.897 223 A HA -0.036 4.285 4.320 0.001 0.000 0.215 223 A C 2.173 179.716 177.584 -0.067 0.000 1.181 223 A CA 1.172 53.207 52.037 -0.002 0.000 0.620 223 A CB -0.846 18.197 19.000 0.073 0.000 0.821 223 A HN 0.443 nan 8.150 nan 0.000 0.443 224 F N -0.564 119.384 119.950 -0.002 0.000 2.084 224 F HA -0.108 4.420 4.527 0.001 0.000 0.296 224 F C 1.900 177.640 175.800 -0.101 0.000 1.111 224 F CA 1.829 59.865 58.000 0.061 0.000 1.224 224 F CB -0.569 38.669 39.000 0.397 0.000 0.991 224 F HN 0.236 nan 8.300 nan 0.000 0.471 225 F N 1.654 121.267 119.950 -0.562 0.000 2.161 225 F HA -0.198 4.329 4.527 0.001 0.000 0.300 225 F C 1.970 177.455 175.800 -0.525 0.000 1.089 225 F CA 1.941 59.504 58.000 -0.729 0.000 1.282 225 F CB -0.563 37.852 39.000 -0.974 0.000 1.010 225 F HN 0.054 nan 8.300 nan 0.000 0.485 226 N N 0.128 118.585 118.700 -0.405 0.000 2.236 226 N HA 0.063 4.804 4.740 0.001 0.000 0.196 226 N C -0.182 175.050 175.510 -0.464 0.000 1.114 226 N CA 0.087 52.898 53.050 -0.398 0.000 0.859 226 N CB 0.162 38.527 38.487 -0.205 0.000 0.982 226 N HN 0.197 nan 8.380 nan 0.000 0.493 227 R N 1.178 121.298 120.500 -0.632 0.000 3.251 227 R HA -0.209 4.131 4.340 0.001 0.000 0.249 227 R C -0.444 175.244 176.300 -1.020 0.000 0.949 227 R CA 0.909 56.389 56.100 -1.033 0.000 0.645 227 R CB -1.432 28.488 30.300 -0.634 0.000 1.065 227 R HN 0.494 nan 8.270 nan 0.000 0.452 228 K N -1.136 118.807 120.400 -0.761 0.000 2.439 228 K HA 0.452 4.773 4.320 0.001 0.000 0.260 228 K C -0.860 175.663 176.600 -0.128 0.000 1.032 228 K CA -1.189 54.884 56.287 -0.357 0.000 0.882 228 K CB 1.416 33.814 32.500 -0.169 0.000 1.420 228 K HN -0.015 nan 8.250 nan 0.000 0.455 229 H N 0.449 119.655 119.070 0.227 0.000 2.562 229 H HA 0.245 4.802 4.556 0.001 0.000 0.314 229 H C -0.631 174.815 175.328 0.197 0.000 1.079 229 H CA -0.676 55.553 56.048 0.302 0.000 1.349 229 H CB 1.511 31.518 29.762 0.409 0.000 1.432 229 H HN 0.246 nan 8.280 nan 0.000 0.479 230 V N 6.556 126.637 119.914 0.278 0.000 2.284 230 V HA 0.030 4.151 4.120 0.001 0.000 0.260 230 V C 1.512 177.729 176.094 0.205 0.000 1.084 230 V CA -0.026 62.381 62.300 0.178 0.000 0.894 230 V CB -0.206 31.680 31.823 0.105 0.000 1.119 230 V HN 0.656 nan 8.190 nan 0.000 0.484 231 L N 2.148 123.516 121.223 0.241 0.000 2.492 231 L HA 0.262 4.602 4.340 0.001 0.000 0.223 231 L C 0.662 177.644 176.870 0.187 0.000 1.132 231 L CA 0.689 55.685 54.840 0.260 0.000 0.850 231 L CB 0.052 42.251 42.059 0.234 0.000 0.966 231 L HN 0.534 nan 8.230 nan 0.000 0.454 232 E N -0.611 119.677 120.200 0.146 0.000 2.369 232 E HA 0.364 4.714 4.350 0.001 0.000 0.270 232 E C -2.484 174.183 176.600 0.112 0.000 0.909 232 E CA -1.968 54.503 56.400 0.118 0.000 0.775 232 E CB 1.783 31.539 29.700 0.094 0.000 1.270 232 E HN -0.214 nan 8.360 nan 0.000 0.445 233 P HA 0.093 nan 4.420 nan 0.000 0.271 233 P C -0.684 176.669 177.300 0.089 0.000 1.218 233 P CA -0.537 62.625 63.100 0.104 0.000 0.780 233 P CB 0.535 32.291 31.700 0.093 0.000 0.901 234 L N 3.422 124.701 121.223 0.093 0.000 2.485 234 L HA -0.062 4.278 4.340 0.001 0.000 0.275 234 L C 2.092 178.999 176.870 0.061 0.000 1.207 234 L CA 0.367 55.253 54.840 0.076 0.000 0.855 234 L CB -0.553 41.555 42.059 0.081 0.000 1.114 234 L HN 0.367 nan 8.230 nan 0.000 0.485 235 I N 1.686 122.285 120.570 0.049 0.000 2.202 235 I HA -0.162 4.009 4.170 0.001 0.000 0.242 235 I C 1.188 177.325 176.117 0.032 0.000 1.091 235 I CA 1.524 62.848 61.300 0.039 0.000 1.368 235 I CB -1.317 36.702 38.000 0.033 0.000 1.058 235 I HN 0.816 nan 8.210 nan 0.000 0.410 236 N N 1.251 119.967 118.700 0.027 0.000 2.375 236 N HA -0.025 4.716 4.740 0.001 0.000 0.220 236 N C 1.115 176.633 175.510 0.013 0.000 1.170 236 N CA 0.028 53.088 53.050 0.016 0.000 0.833 236 N CB -0.301 38.190 38.487 0.007 0.000 1.069 236 N HN 0.490 nan 8.380 nan 0.000 0.479 237 E N 1.006 121.223 120.200 0.028 0.000 2.065 237 E HA -0.279 4.072 4.350 0.001 0.000 0.201 237 E C 1.184 177.790 176.600 0.010 0.000 1.016 237 E CA 1.662 58.081 56.400 0.032 0.000 0.818 237 E CB -0.115 29.618 29.700 0.055 0.000 0.749 237 E HN 0.605 nan 8.360 nan 0.000 0.453 238 N N -0.506 118.204 118.700 0.016 0.000 2.058 238 N HA -0.206 4.535 4.740 0.001 0.000 0.191 238 N C 1.890 177.391 175.510 -0.016 0.000 1.037 238 N CA 1.069 54.127 53.050 0.012 0.000 0.848 238 N CB -0.071 38.432 38.487 0.027 0.000 1.021 238 N HN 0.053 nan 8.380 nan 0.000 0.422 239 E N 1.231 121.423 120.200 -0.014 0.000 2.150 239 E HA -0.108 4.243 4.350 0.001 0.000 0.193 239 E C 1.786 178.347 176.600 -0.064 0.000 0.985 239 E CA 0.609 56.992 56.400 -0.027 0.000 0.814 239 E CB -0.236 29.456 29.700 -0.013 0.000 0.752 239 E HN 0.185 nan 8.360 nan 0.000 0.466 240 L N 0.006 121.191 121.223 -0.065 0.000 2.083 240 L HA -0.090 4.251 4.340 0.001 0.000 0.209 240 L C 2.183 178.946 176.870 -0.178 0.000 1.083 240 L CA 1.447 56.233 54.840 -0.090 0.000 0.752 240 L CB -0.382 41.645 42.059 -0.053 0.000 0.899 240 L HN 0.259 nan 8.230 nan 0.000 0.433 241 L N -1.077 120.010 121.223 -0.227 0.000 2.027 241 L HA -0.185 4.155 4.340 0.001 0.000 0.206 241 L C 2.248 178.665 176.870 -0.755 0.000 1.074 241 L CA 0.998 55.537 54.840 -0.501 0.000 0.745 241 L CB -0.683 41.140 42.059 -0.393 0.000 0.898 241 L HN 0.312 nan 8.230 nan 0.000 0.433 242 N N 0.112 118.604 118.700 -0.347 0.000 2.205 242 N HA -0.185 4.555 4.740 0.001 0.000 0.186 242 N C 1.767 177.214 175.510 -0.105 0.000 1.015 242 N CA 1.106 54.084 53.050 -0.121 0.000 0.862 242 N CB -0.272 38.225 38.487 0.017 0.000 0.986 242 N HN 0.136 nan 8.380 nan 0.000 0.429 243 L N 1.615 122.754 121.223 -0.140 0.000 2.083 243 L HA -0.070 4.271 4.340 0.001 0.000 0.209 243 L C 1.517 178.327 176.870 -0.101 0.000 1.083 243 L CA 1.484 56.268 54.840 -0.094 0.000 0.752 243 L CB -0.619 41.385 42.059 -0.093 0.000 0.899 243 L HN 0.248 nan 8.230 nan 0.000 0.433 244 N N -2.423 116.163 118.700 -0.191 0.000 2.376 244 N HA -0.134 4.607 4.740 0.001 0.000 0.177 244 N C 1.645 177.176 175.510 0.036 0.000 1.024 244 N CA 0.660 53.633 53.050 -0.128 0.000 0.893 244 N CB -0.067 38.297 38.487 -0.206 0.000 0.980 244 N HN 0.432 nan 8.380 nan 0.000 0.439 245 Y N 0.938 121.249 120.300 0.019 0.000 2.314 245 Y HA 0.016 4.566 4.550 0.001 0.000 0.293 245 Y C 2.569 178.489 175.900 0.033 0.000 1.129 245 Y CA 0.108 58.238 58.100 0.049 0.000 1.201 245 Y CB 0.098 38.582 38.460 0.039 0.000 0.999 245 Y HN 0.106 nan 8.280 nan 0.000 0.541 246 A N 0.460 123.366 122.820 0.142 0.000 2.066 246 A HA -0.073 4.248 4.320 0.001 0.000 0.218 246 A C 1.319 178.890 177.584 -0.022 0.000 1.157 246 A CA -0.077 51.989 52.037 0.048 0.000 0.670 246 A CB -0.376 18.639 19.000 0.024 0.000 0.804 246 A HN 0.158 nan 8.150 nan 0.000 0.453 247 R N 1.446 121.939 120.500 -0.011 0.000 2.538 247 R HA -0.027 4.313 4.340 0.001 0.000 0.273 247 R C -0.758 175.440 176.300 -0.171 0.000 0.967 247 R CA 0.885 56.956 56.100 -0.048 0.000 1.101 247 R CB -0.093 30.212 30.300 0.009 0.000 0.908 247 R HN 0.291 nan 8.270 nan 0.000 0.411 248 T N 5.545 120.010 114.554 -0.149 0.000 2.869 248 T HA 0.157 4.507 4.350 0.001 0.000 0.295 248 T C -0.110 174.485 174.700 -0.175 0.000 0.987 248 T CA -0.380 61.593 62.100 -0.212 0.000 1.109 248 T CB 0.393 69.199 68.868 -0.103 0.000 0.932 248 T HN 0.405 nan 8.240 nan 0.000 0.518 249 H N 1.596 120.652 119.070 -0.024 0.000 2.551 249 H HA 0.290 4.847 4.556 0.001 0.000 0.358 249 H C 0.878 176.185 175.328 -0.035 0.000 1.151 249 H CA -0.290 55.734 56.048 -0.040 0.000 1.374 249 H CB 0.519 30.209 29.762 -0.119 0.000 1.473 249 H HN 0.500 nan 8.280 nan 0.000 0.574 250 T N 1.338 115.964 114.554 0.120 0.000 2.766 250 T HA 0.010 4.360 4.350 0.001 0.000 0.295 250 T C 1.687 176.412 174.700 0.042 0.000 1.024 250 T CA -0.553 61.581 62.100 0.056 0.000 1.018 250 T CB 1.225 70.118 68.868 0.041 0.000 1.002 250 T HN 0.544 nan 8.240 nan 0.000 0.532 251 K N 0.532 120.946 120.400 0.024 0.000 2.057 251 K HA -0.075 4.246 4.320 0.001 0.000 0.207 251 K C 2.400 179.014 176.600 0.023 0.000 1.049 251 K CA 1.204 57.500 56.287 0.015 0.000 0.931 251 K CB -0.466 32.038 32.500 0.006 0.000 0.714 251 K HN 0.621 nan 8.250 nan 0.000 0.440 252 A N 1.317 124.154 122.820 0.028 0.000 1.933 252 A HA -0.203 4.118 4.320 0.001 0.000 0.218 252 A C 1.795 179.415 177.584 0.060 0.000 1.175 252 A CA 1.702 53.765 52.037 0.044 0.000 0.628 252 A CB -0.424 18.594 19.000 0.031 0.000 0.814 252 A HN 0.474 nan 8.150 nan 0.000 0.444 253 E N 0.257 120.472 120.200 0.026 0.000 2.015 253 E HA -0.214 4.137 4.350 0.001 0.000 0.191 253 E C 1.982 178.579 176.600 -0.004 0.000 0.991 253 E CA 1.471 57.869 56.400 -0.005 0.000 0.802 253 E CB -0.289 29.376 29.700 -0.058 0.000 0.759 253 E HN 0.835 nan 8.360 nan 0.000 0.447 254 K N 0.796 121.178 120.400 -0.031 0.000 2.360 254 K HA -0.069 4.252 4.320 0.001 0.000 0.201 254 K C 1.892 178.503 176.600 0.017 0.000 1.046 254 K CA 1.100 57.358 56.287 -0.048 0.000 0.945 254 K CB -0.117 32.368 32.500 -0.025 0.000 0.750 254 K HN 0.147 nan 8.250 nan 0.000 0.464 255 I N 0.236 120.842 120.570 0.059 0.000 2.716 255 I HA -0.158 4.012 4.170 0.001 0.000 0.259 255 I C 2.182 178.395 176.117 0.161 0.000 1.172 255 I CA 0.618 61.969 61.300 0.084 0.000 1.478 255 I CB -0.082 37.960 38.000 0.070 0.000 1.104 255 I HN 0.134 nan 8.210 nan 0.000 0.439 256 Y N 2.221 122.542 120.300 0.035 0.000 2.220 256 Y HA -0.179 4.372 4.550 0.001 0.000 0.291 256 Y C 2.432 178.367 175.900 0.059 0.000 1.129 256 Y CA 1.801 59.933 58.100 0.053 0.000 1.161 256 Y CB -0.042 38.438 38.460 0.033 0.000 0.997 256 Y HN 0.147 nan 8.280 nan 0.000 0.522 257 I N -1.553 119.091 120.570 0.123 0.000 2.454 257 I HA -0.163 4.008 4.170 0.001 0.000 0.254 257 I C 1.854 177.980 176.117 0.015 0.000 1.156 257 I CA 1.523 62.851 61.300 0.047 0.000 1.433 257 I CB -0.325 37.693 38.000 0.030 0.000 1.082 257 I HN 0.004 nan 8.210 nan 0.000 0.432 258 K N 1.553 121.997 120.400 0.073 0.000 2.137 258 K HA 0.178 4.498 4.320 0.001 0.000 0.202 258 K C 1.150 177.891 176.600 0.235 0.000 1.052 258 K CA 0.505 56.897 56.287 0.175 0.000 0.961 258 K CB -0.169 32.456 32.500 0.208 0.000 0.741 258 K HN 0.374 nan 8.250 nan 0.000 0.452 262 F N 2.771 122.560 119.950 -0.269 0.000 2.128 262 F HA 0.216 4.743 4.527 0.001 0.000 0.295 262 F C 2.118 177.745 175.800 -0.289 0.000 1.100 262 F CA 2.098 59.880 58.000 -0.364 0.000 1.260 262 F CB -0.396 38.056 39.000 -0.913 0.000 1.009 262 F HN -0.008 nan 8.300 nan 0.000 0.476 263 A N 0.561 123.089 122.820 -0.486 0.000 1.986 263 A HA -0.155 4.166 4.320 0.001 0.000 0.220 263 A C 2.144 179.504 177.584 -0.374 0.000 1.171 263 A CA 1.876 53.636 52.037 -0.461 0.000 0.640 263 A CB -1.219 17.620 19.000 -0.268 0.000 0.811 263 A HN 0.501 nan 8.150 nan 0.000 0.451 264 L N -1.469 119.585 121.223 -0.282 0.000 2.592 264 L HA 0.221 4.562 4.340 0.001 0.000 0.227 264 L C 1.599 178.350 176.870 -0.199 0.000 1.127 264 L CA 0.440 55.157 54.840 -0.205 0.000 0.884 264 L CB -0.176 41.797 42.059 -0.143 0.000 1.065 264 L HN 0.573 nan 8.230 nan 0.000 0.457 265 G N 0.494 109.131 108.800 -0.272 0.000 2.143 265 G HA2 -0.311 3.650 3.960 0.001 0.000 0.248 265 G HA3 -0.311 3.650 3.960 0.001 0.000 0.248 265 G C 0.923 175.767 174.900 -0.093 0.000 0.991 265 G CA 0.410 45.388 45.100 -0.202 0.000 0.689 265 G HN 0.403 nan 8.290 nan 0.000 0.522 266 K N -0.306 120.052 120.400 -0.071 0.000 2.432 266 K HA 0.298 4.619 4.320 0.001 0.000 0.196 266 K C 1.368 177.985 176.600 0.027 0.000 1.038 266 K CA 1.296 57.571 56.287 -0.020 0.000 0.986 266 K CB 0.122 32.611 32.500 -0.018 0.000 0.782 266 K HN 0.834 nan 8.250 nan 0.000 0.485 267 I N -4.628 115.985 120.570 0.072 0.000 3.102 267 I HA 0.321 4.491 4.170 0.001 0.000 0.310 267 I C -0.356 175.902 176.117 0.235 0.000 1.246 267 I CA -1.156 60.224 61.300 0.134 0.000 0.979 267 I CB 1.966 40.057 38.000 0.151 0.000 1.267 267 I HN -0.312 nan 8.210 nan 0.000 0.451 268 S N 0.829 116.653 115.700 0.205 0.000 2.614 268 S HA 0.206 4.677 4.470 0.001 0.000 0.265 268 S C 0.572 175.347 174.600 0.290 0.000 1.303 268 S CA 0.008 58.356 58.200 0.248 0.000 1.000 268 S CB 0.499 63.789 63.200 0.150 0.000 0.935 268 S HN 0.713 nan 8.310 nan 0.000 0.551 269 Y N 1.635 122.030 120.300 0.159 0.000 2.263 269 Y HA -0.068 4.482 4.550 0.001 0.000 0.292 269 Y C 1.886 177.754 175.900 -0.054 0.000 1.130 269 Y CA 2.037 60.069 58.100 -0.114 0.000 1.179 269 Y CB -0.125 38.303 38.460 -0.053 0.000 0.998 269 Y HN 0.702 nan 8.280 nan 0.000 0.532 270 D N 0.176 120.589 120.400 0.021 0.000 2.144 270 D HA -0.187 4.453 4.640 0.001 0.000 0.200 270 D C 1.860 178.096 176.300 -0.108 0.000 0.978 270 D CA 1.430 55.388 54.000 -0.072 0.000 0.833 270 D CB -0.214 40.602 40.800 0.027 0.000 0.961 270 D HN 0.579 nan 8.370 nan 0.000 0.470 271 E N -0.335 119.850 120.200 -0.025 0.000 2.150 271 E HA -0.138 4.213 4.350 0.001 0.000 0.193 271 E C 1.904 178.492 176.600 -0.020 0.000 0.985 271 E CA 0.321 56.717 56.400 -0.007 0.000 0.814 271 E CB -0.108 29.623 29.700 0.052 0.000 0.752 271 E HN 0.282 nan 8.360 nan 0.000 0.466 272 F N 0.456 120.258 119.950 -0.246 0.000 2.163 272 F HA -0.141 4.386 4.527 0.001 0.000 0.297 272 F C 2.182 177.757 175.800 -0.376 0.000 1.094 272 F CA 1.471 59.277 58.000 -0.322 0.000 1.290 272 F CB -0.149 38.496 39.000 -0.591 0.000 1.017 272 F HN -0.043 nan 8.300 nan 0.000 0.483 273 T N -0.678 113.485 114.554 -0.651 0.000 2.674 273 T HA -0.227 4.124 4.350 0.001 0.000 0.265 273 T C 2.160 176.614 174.700 -0.410 0.000 1.039 273 T CA 1.659 63.360 62.100 -0.665 0.000 1.150 273 T CB -0.635 67.910 68.868 -0.539 0.000 0.864 273 T HN 0.329 nan 8.240 nan 0.000 0.427 274 S N 0.552 116.092 115.700 -0.267 0.000 2.374 274 S HA -0.174 4.297 4.470 0.001 0.000 0.227 274 S C 2.058 176.558 174.600 -0.166 0.000 1.037 274 S CA 1.184 59.281 58.200 -0.172 0.000 1.024 274 S CB -0.348 62.786 63.200 -0.109 0.000 0.861 274 S HN 0.339 nan 8.310 nan 0.000 0.456 275 E N 0.277 120.371 120.200 -0.177 0.000 2.150 275 E HA 0.049 4.400 4.350 0.001 0.000 0.193 275 E C 0.810 177.299 176.600 -0.185 0.000 0.985 275 E CA 0.162 56.481 56.400 -0.136 0.000 0.814 275 E CB -0.346 29.312 29.700 -0.070 0.000 0.752 275 E HN 0.368 nan 8.360 nan 0.000 0.466 279 I N 2.464 122.993 120.570 -0.069 0.000 2.353 279 I HA -0.204 3.967 4.170 0.001 0.000 0.248 279 I C 2.266 178.354 176.117 -0.049 0.000 1.119 279 I CA 1.152 62.419 61.300 -0.054 0.000 1.417 279 I CB -0.192 37.774 38.000 -0.056 0.000 1.078 279 I HN 0.317 nan 8.210 nan 0.000 0.421 280 N N 1.357 120.019 118.700 -0.062 0.000 2.171 280 N HA -0.155 4.586 4.740 0.001 0.000 0.184 280 N C 1.443 176.927 175.510 -0.043 0.000 1.021 280 N CA 1.303 54.321 53.050 -0.053 0.000 0.854 280 N CB -0.054 38.394 38.487 -0.065 0.000 0.994 280 N HN 0.297 nan 8.380 nan 0.000 0.426 281 N N 1.468 120.140 118.700 -0.046 0.000 2.331 281 N HA -0.098 4.643 4.740 0.001 0.000 0.180 281 N C 0.189 175.680 175.510 -0.031 0.000 1.019 281 N CA 0.326 53.353 53.050 -0.038 0.000 0.881 281 N CB -0.769 37.694 38.487 -0.041 0.000 0.972 281 N HN 0.383 nan 8.380 nan 0.000 0.435 282 D N 0.763 121.144 120.400 -0.032 0.000 2.548 282 D HA -0.092 4.549 4.640 0.001 0.000 0.231 282 D C 1.219 177.506 176.300 -0.022 0.000 1.142 282 D CA 0.174 54.158 54.000 -0.027 0.000 0.866 282 D CB 1.002 41.786 40.800 -0.026 0.000 1.190 282 D HN -0.034 nan 8.370 nan 0.000 0.469 283 L N 2.506 123.717 121.223 -0.019 0.000 1.984 283 L HA 0.094 4.434 4.340 0.001 0.000 0.207 283 L C 1.175 178.036 176.870 -0.016 0.000 1.111 283 L CA 0.879 55.709 54.840 -0.017 0.000 0.770 283 L CB -0.225 41.825 42.059 -0.016 0.000 0.900 283 L HN 0.504 nan 8.230 nan 0.000 0.441 284 E N 0.000 120.190 120.200 -0.016 0.000 2.725 284 E HA 0.000 4.351 4.350 0.001 0.000 0.291 284 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 284 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 284 E HN 0.000 nan 8.360 nan 0.000 0.440