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 3lzc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLHEIPKSEI LKELKRIGAK RVLIQSPEGL RREAEELAGF LEENNIEVFL DATA SEQUENCE HGEINYGACD PADREAKLVG CDALIHLGHS YMKLPLEVPT IFVPAFARVS DATA SEQUENCE VVEALKENIG EIKKLGRKII VTTTAQHIHQ LKEAKEFLES EGFEVSIGRG DATA SEQUENCE DSRISWPGQV LGCNYSVAKV RGEGILFIGS GIFHPLGLAV ATRKKVLAID DATA SEQUENCE PYTKAFSWID PERFIRKRWA QIAKAMDAKK FGVIVSIKKG QLRLAEAKRI DATA SEQUENCE VKLLKKHGRE ARLIVMNDVN YHKLEGFPFE AYVVVACPRV PLDDYGAWRK DATA SEQUENCE PVLTPKEVEI LLGLREEYEF DEILGGPRES DEPFGISIHS TR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.044 0.000 1.302 2 L N 0.595 121.740 121.223 -0.130 0.000 2.270 2 L HA 0.203 4.543 4.340 -0.000 0.000 0.210 2 L C 2.151 178.882 176.870 -0.232 0.000 1.104 2 L CA 2.020 56.694 54.840 -0.276 0.000 0.804 2 L CB -0.253 41.444 42.059 -0.602 0.000 0.937 2 L HN 0.764 nan 8.230 nan 0.000 0.450 3 H N -1.089 117.992 119.070 0.017 0.000 2.586 3 H HA 0.245 4.801 4.556 -0.000 0.000 0.273 3 H C -0.030 175.319 175.328 0.035 0.000 0.997 3 H CA 0.232 56.305 56.048 0.041 0.000 1.177 3 H CB 0.409 30.180 29.762 0.014 0.000 1.471 3 H HN 0.440 nan 8.280 nan 0.000 0.538 4 E N 0.164 120.427 120.200 0.104 0.000 2.355 4 E HA 0.386 4.736 4.350 -0.000 0.000 0.261 4 E C -0.466 176.146 176.600 0.020 0.000 0.943 4 E CA -0.945 55.485 56.400 0.050 0.000 0.806 4 E CB 1.072 30.788 29.700 0.026 0.000 1.286 4 E HN -0.046 nan 8.360 nan 0.000 0.424 5 I N 1.842 122.406 120.570 -0.011 0.000 2.505 5 I HA 0.142 4.312 4.170 -0.000 0.000 0.287 5 I C -1.843 174.239 176.117 -0.058 0.000 1.104 5 I CA -1.706 59.577 61.300 -0.028 0.000 1.387 5 I CB 0.548 38.521 38.000 -0.045 0.000 1.404 5 I HN 0.293 nan 8.210 nan 0.000 0.528 6 P HA 0.169 nan 4.420 nan 0.000 0.231 6 P C 0.302 177.548 177.300 -0.089 0.000 1.811 6 P CA -0.306 62.764 63.100 -0.050 0.000 1.051 6 P CB 0.138 31.837 31.700 -0.002 0.000 1.951 7 K N 0.295 120.569 120.400 -0.210 0.000 2.052 7 K HA -0.183 4.137 4.320 -0.000 0.000 0.215 7 K C 1.925 178.434 176.600 -0.152 0.000 1.053 7 K CA 2.056 58.124 56.287 -0.365 0.000 0.934 7 K CB -0.501 31.374 32.500 -1.042 0.000 0.717 7 K HN 0.237 nan 8.250 nan 0.000 0.450 8 S N 1.030 116.660 115.700 -0.117 0.000 2.368 8 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 8 S C 1.777 176.418 174.600 0.068 0.000 1.030 8 S CA 1.365 59.602 58.200 0.062 0.000 0.999 8 S CB -0.239 62.986 63.200 0.041 0.000 0.844 8 S HN 0.355 nan 8.310 nan 0.000 0.459 9 E N 0.995 121.213 120.200 0.030 0.000 2.051 9 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 9 E C 2.038 178.668 176.600 0.050 0.000 0.991 9 E CA 1.081 57.503 56.400 0.037 0.000 0.799 9 E CB -0.416 29.301 29.700 0.029 0.000 0.748 9 E HN 0.449 nan 8.360 nan 0.000 0.449 10 I N 0.993 121.594 120.570 0.051 0.000 2.127 10 I HA -0.285 3.884 4.170 -0.000 0.000 0.241 10 I C 2.570 178.737 176.117 0.083 0.000 1.075 10 I CA 0.758 62.096 61.300 0.062 0.000 1.334 10 I CB -0.191 37.843 38.000 0.057 0.000 1.040 10 I HN 0.104 nan 8.210 nan 0.000 0.405 11 L N 1.075 122.382 121.223 0.139 0.000 2.042 11 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 11 L C 2.414 179.330 176.870 0.077 0.000 1.076 11 L CA 1.958 56.884 54.840 0.143 0.000 0.749 11 L CB -0.676 41.536 42.059 0.256 0.000 0.893 11 L HN 0.125 nan 8.230 nan 0.000 0.432 12 K N -1.060 119.383 120.400 0.071 0.000 2.057 12 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 12 K C 1.928 178.545 176.600 0.029 0.000 1.050 12 K CA 1.292 57.605 56.287 0.044 0.000 0.935 12 K CB -0.006 32.518 32.500 0.040 0.000 0.715 12 K HN 0.298 nan 8.250 nan 0.000 0.439 13 E N 0.786 121.005 120.200 0.030 0.000 2.150 13 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 13 E C 2.037 178.645 176.600 0.013 0.000 0.985 13 E CA 0.749 57.160 56.400 0.019 0.000 0.814 13 E CB -0.032 29.682 29.700 0.023 0.000 0.752 13 E HN 0.372 nan 8.360 nan 0.000 0.466 14 L N 0.765 121.998 121.223 0.017 0.000 2.056 14 L HA -0.156 4.183 4.340 -0.000 0.000 0.207 14 L C 2.389 179.258 176.870 -0.003 0.000 1.078 14 L CA 0.960 55.803 54.840 0.004 0.000 0.749 14 L CB -0.365 41.697 42.059 0.005 0.000 0.901 14 L HN -0.033 nan 8.230 nan 0.000 0.433 15 K N 0.304 120.705 120.400 0.002 0.000 2.009 15 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 15 K C 2.087 178.684 176.600 -0.005 0.000 1.049 15 K CA 1.450 57.735 56.287 -0.004 0.000 0.929 15 K CB -0.572 31.928 32.500 0.001 0.000 0.714 15 K HN 0.234 nan 8.250 nan 0.000 0.440 16 R N 0.925 121.425 120.500 -0.001 0.000 2.117 16 R HA -0.087 4.253 4.340 -0.000 0.000 0.243 16 R C 2.296 178.592 176.300 -0.007 0.000 1.143 16 R CA 1.261 57.359 56.100 -0.004 0.000 0.968 16 R CB -0.212 30.087 30.300 -0.002 0.000 0.863 16 R HN 0.165 nan 8.270 nan 0.000 0.444 17 I N -0.285 120.281 120.570 -0.007 0.000 2.439 17 I HA -0.053 4.117 4.170 -0.000 0.000 0.251 17 I C 1.181 177.291 176.117 -0.012 0.000 1.139 17 I CA 1.128 62.423 61.300 -0.010 0.000 1.438 17 I CB -0.122 37.872 38.000 -0.010 0.000 1.085 17 I HN 0.615 nan 8.210 nan 0.000 0.427 18 G N 1.608 110.400 108.800 -0.014 0.000 2.182 18 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 18 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 18 G C 0.244 175.130 174.900 -0.024 0.000 1.042 18 G CA 0.076 45.165 45.100 -0.018 0.000 0.775 18 G HN 0.578 nan 8.290 nan 0.000 0.501 19 A N -0.813 121.991 122.820 -0.027 0.000 2.362 19 A HA 0.803 5.123 4.320 -0.000 0.000 0.276 19 A C 1.049 178.603 177.584 -0.050 0.000 1.153 19 A CA 1.310 53.324 52.037 -0.038 0.000 0.813 19 A CB 0.757 19.735 19.000 -0.037 0.000 1.081 19 A HN 1.649 nan 8.150 nan 0.000 0.507 20 K N 1.933 122.295 120.400 -0.062 0.000 2.380 20 K HA 0.313 4.633 4.320 -0.000 0.000 0.198 20 K C 0.675 177.206 176.600 -0.114 0.000 1.070 20 K CA 0.875 57.117 56.287 -0.074 0.000 1.040 20 K CB 0.331 32.795 32.500 -0.060 0.000 0.903 20 K HN 0.833 nan 8.250 nan 0.000 0.549 21 R N 0.212 120.628 120.500 -0.140 0.000 2.522 21 R HA 0.493 4.833 4.340 -0.000 0.000 0.283 21 R C -1.487 174.677 176.300 -0.226 0.000 1.074 21 R CA -0.330 55.625 56.100 -0.241 0.000 0.925 21 R CB 2.014 32.134 30.300 -0.300 0.000 1.205 21 R HN 0.194 nan 8.270 nan 0.000 0.436 22 V N 1.799 121.566 119.914 -0.245 0.000 2.914 22 V HA 0.698 4.817 4.120 -0.000 0.000 0.314 22 V C -1.397 174.611 176.094 -0.143 0.000 1.084 22 V CA -1.124 61.084 62.300 -0.154 0.000 0.963 22 V CB 1.895 33.666 31.823 -0.087 0.000 1.025 22 V HN 0.674 nan 8.190 nan 0.000 0.432 23 L N 3.890 125.079 121.223 -0.058 0.000 2.307 23 L HA 0.686 5.026 4.340 -0.000 0.000 0.284 23 L C -0.568 176.307 176.870 0.008 0.000 1.023 23 L CA -0.273 54.580 54.840 0.022 0.000 0.810 23 L CB 1.140 43.220 42.059 0.036 0.000 1.231 23 L HN 0.701 nan 8.230 nan 0.000 0.423 24 I N 4.899 125.494 120.570 0.042 0.000 2.330 24 I HA 0.333 4.502 4.170 -0.000 0.000 0.289 24 I C -0.118 176.018 176.117 0.032 0.000 1.001 24 I CA -0.502 60.806 61.300 0.014 0.000 1.193 24 I CB 1.295 39.303 38.000 0.014 0.000 1.345 24 I HN 0.604 nan 8.210 nan 0.000 0.461 25 Q N 4.468 124.256 119.800 -0.020 0.000 2.259 25 Q HA 0.507 4.847 4.340 -0.000 0.000 0.249 25 Q C -0.515 175.400 176.000 -0.142 0.000 0.914 25 Q CA -0.389 55.400 55.803 -0.022 0.000 0.904 25 Q CB 1.958 30.654 28.738 -0.070 0.000 1.213 25 Q HN 0.812 nan 8.270 nan 0.000 0.428 26 S N 1.678 117.307 115.700 -0.118 0.000 2.541 26 S HA 0.710 5.180 4.470 -0.000 0.000 0.271 26 S C -2.847 171.648 174.600 -0.174 0.000 1.133 26 S CA -1.385 56.711 58.200 -0.173 0.000 0.876 26 S CB 2.227 65.354 63.200 -0.121 0.000 1.105 26 S HN 0.354 nan 8.310 nan 0.000 0.470 27 P HA 0.457 nan 4.420 nan 0.000 0.281 27 P C 1.112 178.299 177.300 -0.189 0.000 1.281 27 P CA 0.002 62.970 63.100 -0.220 0.000 0.811 27 P CB 0.395 31.982 31.700 -0.189 0.000 1.154 28 E N 0.510 120.587 120.200 -0.205 0.000 2.070 28 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 28 E C 2.167 178.716 176.600 -0.085 0.000 1.004 28 E CA 2.151 58.474 56.400 -0.130 0.000 0.805 28 E CB -1.922 27.718 29.700 -0.100 0.000 0.744 28 E HN 0.707 nan 8.360 nan 0.000 0.451 29 G N -0.772 107.982 108.800 -0.077 0.000 2.679 29 G HA2 0.217 4.177 3.960 -0.000 0.000 0.212 29 G HA3 0.217 4.177 3.960 -0.000 0.000 0.212 29 G C 1.259 176.122 174.900 -0.061 0.000 1.137 29 G CA 0.708 45.775 45.100 -0.055 0.000 0.787 29 G HN 0.438 nan 8.290 nan 0.000 0.534 30 L N -0.067 121.107 121.223 -0.082 0.000 3.122 30 L HA 0.291 4.631 4.340 -0.000 0.000 0.274 30 L C 1.949 178.777 176.870 -0.069 0.000 1.222 30 L CA -0.553 54.241 54.840 -0.078 0.000 1.028 30 L CB 0.365 42.361 42.059 -0.105 0.000 1.386 30 L HN -0.078 nan 8.230 nan 0.000 0.578 31 R N 0.959 121.421 120.500 -0.063 0.000 2.096 31 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 31 R C 1.994 178.274 176.300 -0.034 0.000 1.139 31 R CA 1.489 57.558 56.100 -0.051 0.000 0.952 31 R CB -0.495 29.776 30.300 -0.048 0.000 0.854 31 R HN 0.429 nan 8.270 nan 0.000 0.436 32 R N 0.683 121.166 120.500 -0.028 0.000 2.092 32 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 32 R C 2.119 178.410 176.300 -0.016 0.000 1.119 32 R CA 1.124 57.214 56.100 -0.018 0.000 0.970 32 R CB -0.198 30.094 30.300 -0.015 0.000 0.864 32 R HN 0.208 nan 8.270 nan 0.000 0.440 33 E N 1.205 121.391 120.200 -0.025 0.000 2.110 33 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 33 E C 1.991 178.579 176.600 -0.020 0.000 0.988 33 E CA 1.339 57.724 56.400 -0.025 0.000 0.804 33 E CB -0.283 29.395 29.700 -0.036 0.000 0.745 33 E HN 0.352 nan 8.360 nan 0.000 0.458 34 A N 0.988 123.792 122.820 -0.027 0.000 1.892 34 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 34 A C 2.204 179.793 177.584 0.008 0.000 1.188 34 A CA 2.083 54.109 52.037 -0.017 0.000 0.631 34 A CB -0.521 18.463 19.000 -0.026 0.000 0.822 34 A HN 0.224 nan 8.150 nan 0.000 0.447 35 E N -0.069 120.136 120.200 0.009 0.000 2.158 35 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 35 E C 1.845 178.466 176.600 0.035 0.000 0.982 35 E CA 1.470 57.884 56.400 0.024 0.000 0.823 35 E CB -0.248 29.462 29.700 0.017 0.000 0.766 35 E HN 0.603 nan 8.360 nan 0.000 0.468 36 E N -0.000 120.216 120.200 0.027 0.000 2.051 36 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 36 E C 1.959 178.601 176.600 0.070 0.000 0.991 36 E CA 1.325 57.749 56.400 0.039 0.000 0.799 36 E CB -0.575 29.133 29.700 0.014 0.000 0.748 36 E HN 0.336 nan 8.360 nan 0.000 0.449 37 L N 0.364 121.617 121.223 0.051 0.000 2.046 37 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 37 L C 2.231 179.183 176.870 0.137 0.000 1.077 37 L CA 2.285 57.177 54.840 0.087 0.000 0.747 37 L CB -1.098 40.984 42.059 0.037 0.000 0.896 37 L HN 0.211 nan 8.230 nan 0.000 0.432 38 A N -0.301 122.569 122.820 0.084 0.000 1.865 38 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 38 A C 2.384 180.014 177.584 0.076 0.000 1.191 38 A CA 1.796 53.876 52.037 0.072 0.000 0.623 38 A CB -1.728 17.306 19.000 0.058 0.000 0.826 38 A HN 0.538 nan 8.150 nan 0.000 0.444 39 G N -1.268 107.581 108.800 0.083 0.000 2.440 39 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.218 39 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.218 39 G C 1.494 176.449 174.900 0.091 0.000 1.154 39 G CA 1.276 46.420 45.100 0.073 0.000 0.767 39 G HN 0.561 nan 8.290 nan 0.000 0.552 40 F N 1.114 121.064 119.950 -0.001 0.000 2.113 40 F HA 0.070 4.597 4.527 -0.000 0.000 0.297 40 F C 2.415 178.212 175.800 -0.005 0.000 1.103 40 F CA 1.167 59.166 58.000 -0.002 0.000 1.248 40 F CB -0.194 38.805 39.000 -0.001 0.000 0.999 40 F HN 0.040 nan 8.300 nan 0.000 0.475 41 L N 0.178 121.410 121.223 0.016 0.000 2.131 41 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 41 L C 2.385 179.163 176.870 -0.154 0.000 1.092 41 L CA 1.360 56.135 54.840 -0.109 0.000 0.759 41 L CB -0.747 41.333 42.059 0.035 0.000 0.903 41 L HN 0.230 nan 8.230 nan 0.000 0.435 42 E N 0.137 120.282 120.200 -0.092 0.000 2.150 42 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 42 E C 1.848 178.382 176.600 -0.111 0.000 0.985 42 E CA 0.801 57.154 56.400 -0.078 0.000 0.814 42 E CB 0.023 29.705 29.700 -0.030 0.000 0.752 42 E HN 0.540 nan 8.360 nan 0.000 0.466 43 E N 0.558 120.664 120.200 -0.157 0.000 2.333 43 E HA -0.069 4.281 4.350 -0.000 0.000 0.198 43 E C 0.876 177.347 176.600 -0.216 0.000 1.007 43 E CA 0.426 56.722 56.400 -0.172 0.000 0.845 43 E CB 0.109 29.694 29.700 -0.192 0.000 0.766 43 E HN 0.151 nan 8.360 nan 0.000 0.507 44 N N 0.855 119.393 118.700 -0.270 0.000 2.328 44 N HA 0.058 4.798 4.740 -0.000 0.000 0.247 44 N C -0.733 174.689 175.510 -0.147 0.000 1.165 44 N CA -0.014 52.894 53.050 -0.237 0.000 0.873 44 N CB 0.659 38.941 38.487 -0.341 0.000 1.125 44 N HN 0.088 nan 8.380 nan 0.000 0.513 45 N N 0.652 119.282 118.700 -0.116 0.000 2.776 45 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 45 N C -0.636 174.826 175.510 -0.079 0.000 1.111 45 N CA 0.790 53.791 53.050 -0.082 0.000 0.711 45 N CB -1.445 37.002 38.487 -0.068 0.000 1.065 45 N HN 0.444 nan 8.380 nan 0.000 0.556 46 I N 0.840 121.356 120.570 -0.090 0.000 2.378 46 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 46 I C 0.787 176.846 176.117 -0.096 0.000 0.992 46 I CA -0.588 60.659 61.300 -0.088 0.000 1.154 46 I CB 2.008 39.960 38.000 -0.080 0.000 1.315 46 I HN -0.019 nan 8.210 nan 0.000 0.448 47 E N 5.751 125.876 120.200 -0.124 0.000 2.290 47 E HA 0.317 4.667 4.350 -0.000 0.000 0.277 47 E C -1.344 175.112 176.600 -0.240 0.000 1.035 47 E CA -0.355 55.951 56.400 -0.156 0.000 0.873 47 E CB 1.142 30.728 29.700 -0.189 0.000 1.029 47 E HN 0.345 nan 8.360 nan 0.000 0.419 48 V N 6.523 126.351 119.914 -0.143 0.000 2.448 48 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 48 V C -0.435 175.709 176.094 0.084 0.000 1.025 48 V CA -0.594 61.646 62.300 -0.101 0.000 0.859 48 V CB 0.981 32.803 31.823 -0.003 0.000 0.988 48 V HN 0.578 nan 8.190 nan 0.000 0.431 49 F N 4.015 123.970 119.950 0.009 0.000 2.458 49 F HA 0.597 5.123 4.527 -0.001 0.000 0.330 49 F C 0.137 175.952 175.800 0.024 0.000 1.082 49 F CA -1.091 56.919 58.000 0.016 0.000 0.995 49 F CB 1.702 40.714 39.000 0.019 0.000 1.170 49 F HN 0.174 nan 8.300 nan 0.000 0.478 50 L N 2.254 123.612 121.223 0.225 0.000 2.325 50 L HA 0.297 4.637 4.340 -0.000 0.000 0.279 50 L C 0.098 177.071 176.870 0.172 0.000 1.054 50 L CA -0.646 54.280 54.840 0.144 0.000 0.804 50 L CB 1.206 43.313 42.059 0.079 0.000 1.200 50 L HN 0.626 nan 8.230 nan 0.000 0.436 51 H N 1.581 120.672 119.070 0.036 0.000 2.690 51 H HA 0.077 4.633 4.556 -0.001 0.000 0.314 51 H C 0.758 176.087 175.328 0.003 0.000 1.069 51 H CA -0.071 55.991 56.048 0.022 0.000 1.436 51 H CB 1.703 31.475 29.762 0.018 0.000 1.462 51 H HN 0.835 nan 8.280 nan 0.000 0.511 52 G N 4.616 113.284 108.800 -0.219 0.000 2.551 52 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 52 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 52 G C 0.342 175.073 174.900 -0.282 0.000 1.137 52 G CA -0.171 44.812 45.100 -0.195 0.000 0.798 52 G HN 0.589 nan 8.290 nan 0.000 0.536 53 E N 0.050 119.917 120.200 -0.555 0.000 2.422 53 E HA 0.158 4.508 4.350 -0.000 0.000 0.260 53 E C -0.156 176.316 176.600 -0.215 0.000 1.108 53 E CA -0.091 56.093 56.400 -0.360 0.000 0.943 53 E CB 1.341 30.801 29.700 -0.401 0.000 0.961 53 E HN 0.139 nan 8.360 nan 0.000 0.443 54 I N 2.373 122.895 120.570 -0.080 0.000 2.304 54 I HA 0.057 4.227 4.170 -0.000 0.000 0.291 54 I C 0.889 176.945 176.117 -0.101 0.000 1.018 54 I CA -0.338 60.898 61.300 -0.106 0.000 1.260 54 I CB 0.511 38.460 38.000 -0.086 0.000 1.390 54 I HN 0.252 nan 8.210 nan 0.000 0.475 55 N N 5.527 124.138 118.700 -0.148 0.000 2.529 55 N HA 0.113 4.853 4.740 -0.000 0.000 0.278 55 N C -0.659 174.734 175.510 -0.194 0.000 1.146 55 N CA 0.016 53.056 53.050 -0.018 0.000 0.980 55 N CB 0.991 39.516 38.487 0.063 0.000 1.124 55 N HN 0.464 nan 8.380 nan 0.000 0.458 56 Y N 0.927 121.292 120.300 0.108 0.000 2.682 56 Y HA 0.383 4.933 4.550 0.000 0.000 0.251 56 Y C 0.820 176.643 175.900 -0.128 0.000 1.172 56 Y CA -0.212 57.915 58.100 0.045 0.000 1.186 56 Y CB 0.799 39.267 38.460 0.013 0.000 1.216 56 Y HN 0.724 nan 8.280 nan 0.000 0.540 57 G N -0.891 107.815 108.800 -0.158 0.000 2.358 57 G HA2 0.338 4.298 3.960 -0.000 0.000 0.303 57 G HA3 0.338 4.298 3.960 -0.000 0.000 0.303 57 G C -0.033 174.820 174.900 -0.078 0.000 1.537 57 G CA -0.347 44.490 45.100 -0.438 0.000 0.928 57 G HN 0.063 nan 8.290 nan 0.000 0.656 58 A N -0.426 122.317 122.820 -0.129 0.000 2.209 58 A HA 0.139 4.459 4.320 -0.000 0.000 0.212 58 A C 2.485 179.987 177.584 -0.136 0.000 1.158 58 A CA 2.460 54.410 52.037 -0.146 0.000 0.742 58 A CB -1.082 17.825 19.000 -0.155 0.000 0.790 58 A HN 2.077 nan 8.150 nan 0.000 0.472 59 C N -1.735 117.501 119.300 -0.107 0.000 2.466 59 C HA 0.143 4.603 4.460 -0.000 0.000 0.283 59 C C 0.748 175.724 174.990 -0.023 0.000 1.472 59 C CA 0.624 59.592 59.018 -0.083 0.000 1.765 59 C CB -1.127 26.573 27.740 -0.066 0.000 1.724 59 C HN 0.540 nan 8.230 nan 0.000 0.560 60 D N 1.156 121.574 120.400 0.030 0.000 2.656 60 D HA 0.343 4.983 4.640 -0.000 0.000 0.303 60 D C -2.606 173.770 176.300 0.127 0.000 1.199 60 D CA -1.540 52.509 54.000 0.081 0.000 0.797 60 D CB 0.764 41.636 40.800 0.120 0.000 1.170 60 D HN 0.286 nan 8.370 nan 0.000 0.509 61 P HA 0.236 nan 4.420 nan 0.000 0.275 61 P C -0.145 177.178 177.300 0.038 0.000 1.228 61 P CA -0.419 62.727 63.100 0.077 0.000 0.786 61 P CB 1.504 33.218 31.700 0.023 0.000 0.927 62 A N 2.245 125.055 122.820 -0.017 0.000 2.988 62 A HA 0.082 4.401 4.320 -0.000 0.000 0.288 62 A C 1.234 178.745 177.584 -0.122 0.000 1.385 62 A CA -0.274 51.664 52.037 -0.165 0.000 1.001 62 A CB -1.015 17.647 19.000 -0.563 0.000 1.071 62 A HN 0.578 nan 8.150 nan 0.000 0.608 63 D N 0.113 120.485 120.400 -0.047 0.000 2.162 63 D HA -0.164 4.476 4.640 -0.000 0.000 0.203 63 D C 1.656 177.946 176.300 -0.016 0.000 0.967 63 D CA 0.603 54.587 54.000 -0.026 0.000 0.840 63 D CB -0.256 40.546 40.800 0.003 0.000 0.972 63 D HN 0.497 nan 8.370 nan 0.000 0.482 64 R N 0.647 121.142 120.500 -0.009 0.000 2.073 64 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 64 R C 2.289 178.588 176.300 -0.002 0.000 1.134 64 R CA 1.538 57.639 56.100 0.001 0.000 0.952 64 R CB -0.177 30.128 30.300 0.010 0.000 0.850 64 R HN 0.194 nan 8.270 nan 0.000 0.433 65 E N 0.750 120.938 120.200 -0.021 0.000 2.077 65 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 65 E C 1.979 178.578 176.600 -0.002 0.000 0.989 65 E CA 1.424 57.815 56.400 -0.016 0.000 0.800 65 E CB -0.264 29.397 29.700 -0.065 0.000 0.746 65 E HN 0.373 nan 8.360 nan 0.000 0.452 66 A N 1.370 124.174 122.820 -0.027 0.000 1.892 66 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 66 A C 2.085 179.684 177.584 0.024 0.000 1.188 66 A CA 1.698 53.737 52.037 0.003 0.000 0.631 66 A CB -0.430 18.556 19.000 -0.024 0.000 0.822 66 A HN 0.028 nan 8.150 nan 0.000 0.447 67 K N -0.460 119.948 120.400 0.014 0.000 2.032 67 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 67 K C 1.978 178.597 176.600 0.032 0.000 1.048 67 K CA 1.604 57.902 56.287 0.019 0.000 0.927 67 K CB -0.500 32.009 32.500 0.015 0.000 0.712 67 K HN 0.528 nan 8.250 nan 0.000 0.441 68 L N 0.841 122.084 121.223 0.034 0.000 2.127 68 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 68 L C 2.001 178.906 176.870 0.057 0.000 1.089 68 L CA 1.037 55.900 54.840 0.039 0.000 0.757 68 L CB -0.362 41.717 42.059 0.034 0.000 0.899 68 L HN 0.047 nan 8.230 nan 0.000 0.434 69 V N -3.384 116.582 119.914 0.088 0.000 3.421 69 V HA 0.488 4.608 4.120 -0.000 0.000 0.316 69 V C 1.182 177.385 176.094 0.182 0.000 1.347 69 V CA 0.193 62.581 62.300 0.147 0.000 1.183 69 V CB -0.486 31.462 31.823 0.207 0.000 1.092 69 V HN 0.471 nan 8.190 nan 0.000 0.433 70 G N -0.352 108.507 108.800 0.097 0.000 2.147 70 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 70 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 70 G C 0.146 175.053 174.900 0.012 0.000 1.005 70 G CA 0.002 45.137 45.100 0.059 0.000 0.713 70 G HN 0.706 nan 8.290 nan 0.000 0.515 71 C N 0.609 119.912 119.300 0.004 0.000 2.536 71 C HA 0.408 4.868 4.460 -0.000 0.000 0.396 71 C C 1.658 176.621 174.990 -0.046 0.000 1.279 71 C CA -0.203 58.777 59.018 -0.064 0.000 2.148 71 C CB 0.928 28.630 27.740 -0.064 0.000 2.584 71 C HN 0.511 nan 8.230 nan 0.000 0.579 72 D N 0.699 121.061 120.400 -0.063 0.000 2.234 72 D HA 0.134 4.774 4.640 -0.000 0.000 0.205 72 D C 0.665 176.945 176.300 -0.033 0.000 0.962 72 D CA 1.098 55.073 54.000 -0.042 0.000 0.855 72 D CB 0.308 41.079 40.800 -0.048 0.000 0.951 72 D HN 0.741 nan 8.370 nan 0.000 0.500 73 A N -0.107 122.687 122.820 -0.043 0.000 2.610 73 A HA 0.551 4.871 4.320 -0.000 0.000 0.291 73 A C -1.931 175.627 177.584 -0.044 0.000 1.086 73 A CA -0.650 51.368 52.037 -0.033 0.000 0.677 73 A CB 1.378 20.361 19.000 -0.027 0.000 1.278 73 A HN 0.050 nan 8.150 nan 0.000 0.414 74 L N 0.873 122.068 121.223 -0.046 0.000 2.322 74 L HA 0.780 5.120 4.340 -0.000 0.000 0.281 74 L C -1.157 175.662 176.870 -0.084 0.000 1.014 74 L CA -0.328 54.473 54.840 -0.064 0.000 0.815 74 L CB 1.100 43.115 42.059 -0.074 0.000 1.247 74 L HN 0.558 nan 8.230 nan 0.000 0.421 75 I N 4.384 124.912 120.570 -0.070 0.000 2.336 75 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 75 I C -0.852 175.211 176.117 -0.090 0.000 0.991 75 I CA -0.498 60.756 61.300 -0.077 0.000 1.227 75 I CB 1.154 39.131 38.000 -0.039 0.000 1.366 75 I HN 0.667 nan 8.210 nan 0.000 0.466 76 H N 6.873 125.784 119.070 -0.265 0.000 2.691 76 H HA 0.488 5.044 4.556 0.000 0.000 0.281 76 H C -1.017 174.240 175.328 -0.119 0.000 1.121 76 H CA -0.487 55.416 56.048 -0.241 0.000 1.254 76 H CB 0.622 30.081 29.762 -0.505 0.000 1.390 76 H HN 0.469 nan 8.280 nan 0.000 0.491 77 L N 4.577 125.629 121.223 -0.285 0.000 2.371 77 L HA 0.273 4.612 4.340 -0.000 0.000 0.272 77 L C 1.307 177.963 176.870 -0.355 0.000 1.124 77 L CA 0.516 55.227 54.840 -0.215 0.000 0.816 77 L CB 1.200 43.150 42.059 -0.180 0.000 1.129 77 L HN 1.093 nan 8.230 nan 0.000 0.448 78 G N 1.348 109.988 108.800 -0.268 0.000 2.195 78 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 78 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 78 G C 0.005 174.609 174.900 -0.492 0.000 0.984 78 G CA -0.052 44.782 45.100 -0.442 0.000 0.633 78 G HN 0.749 nan 8.290 nan 0.000 0.525 79 H N -0.294 118.913 119.070 0.227 0.000 2.946 79 H HA 0.718 5.274 4.556 -0.000 0.000 0.365 79 H C 0.126 175.649 175.328 0.324 0.000 1.197 79 H CA -0.323 55.895 56.048 0.283 0.000 1.131 79 H CB 1.838 31.836 29.762 0.394 0.000 1.849 79 H HN 0.425 nan 8.280 nan 0.000 0.555 80 S N 0.042 115.890 115.700 0.248 0.000 2.681 80 S HA 0.289 4.759 4.470 -0.000 0.000 0.299 80 S C -0.752 173.597 174.600 -0.418 0.000 1.113 80 S CA -0.939 57.246 58.200 -0.026 0.000 1.013 80 S CB 1.184 64.217 63.200 -0.278 0.000 1.076 80 S HN 0.620 nan 8.310 nan 0.000 0.534 81 Y N 2.686 122.375 120.300 -1.018 0.000 2.610 81 Y HA 0.387 4.937 4.550 -0.001 0.000 0.332 81 Y C 0.055 175.452 175.900 -0.839 0.000 1.201 81 Y CA -0.148 57.057 58.100 -1.493 0.000 1.465 81 Y CB 0.402 37.862 38.460 -1.666 0.000 1.283 81 Y HN 0.846 nan 8.280 nan 0.000 0.563 82 M N 5.087 123.890 119.600 -1.328 0.000 2.602 82 M HA 0.453 4.933 4.480 -0.000 0.000 0.312 82 M C -1.155 174.307 176.300 -1.396 0.000 1.181 82 M CA -1.117 53.564 55.300 -1.031 0.000 0.910 82 M CB 1.837 34.102 32.600 -0.557 0.000 1.723 82 M HN 0.577 nan 8.290 nan 0.000 0.459 83 K N 2.966 122.897 120.400 -0.781 0.000 2.395 83 K HA 0.374 4.694 4.320 -0.000 0.000 0.283 83 K C -1.819 174.573 176.600 -0.347 0.000 1.068 83 K CA 0.272 56.277 56.287 -0.470 0.000 1.039 83 K CB -0.020 32.397 32.500 -0.138 0.000 0.924 83 K HN 0.746 nan 8.250 nan 0.000 0.468 84 L N 6.028 127.088 121.223 -0.272 0.000 2.506 84 L HA 0.441 4.781 4.340 -0.000 0.000 0.257 84 L C -2.276 174.601 176.870 0.011 0.000 0.964 84 L CA -2.259 52.506 54.840 -0.124 0.000 0.836 84 L CB 2.297 44.262 42.059 -0.157 0.000 1.384 84 L HN 0.650 nan 8.230 nan 0.000 0.410 85 P HA 0.323 nan 4.420 nan 0.000 0.271 85 P C -1.364 175.972 177.300 0.060 0.000 1.216 85 P CA -0.104 63.025 63.100 0.049 0.000 0.776 85 P CB 1.049 32.765 31.700 0.027 0.000 0.881 86 L N 1.958 123.230 121.223 0.082 0.000 2.408 86 L HA 0.317 4.657 4.340 -0.000 0.000 0.268 86 L C 1.306 178.212 176.870 0.060 0.000 0.986 86 L CA -0.480 54.410 54.840 0.084 0.000 0.820 86 L CB 2.339 44.482 42.059 0.140 0.000 1.303 86 L HN 0.315 nan 8.230 nan 0.000 0.411 87 E N 1.106 121.330 120.200 0.041 0.000 2.385 87 E HA 0.023 4.372 4.350 -0.000 0.000 0.194 87 E C -0.058 176.558 176.600 0.025 0.000 1.013 87 E CA 0.464 56.881 56.400 0.029 0.000 0.866 87 E CB 0.793 30.505 29.700 0.020 0.000 0.832 87 E HN 0.439 nan 8.360 nan 0.000 0.500 88 V N -2.321 117.610 119.914 0.028 0.000 3.078 88 V HA 0.488 4.608 4.120 -0.000 0.000 0.311 88 V C -2.996 173.118 176.094 0.033 0.000 1.138 88 V CA -3.216 59.096 62.300 0.020 0.000 1.007 88 V CB 1.775 33.600 31.823 0.003 0.000 1.045 88 V HN -0.239 nan 8.190 nan 0.000 0.432 89 P HA 0.297 nan 4.420 nan 0.000 0.265 89 P C -0.445 176.876 177.300 0.034 0.000 1.193 89 P CA 0.623 63.747 63.100 0.040 0.000 0.765 89 P CB 0.318 32.029 31.700 0.019 0.000 0.823 90 T N 4.154 118.754 114.554 0.075 0.000 2.840 90 T HA 0.483 4.833 4.350 -0.000 0.000 0.287 90 T C 0.156 174.880 174.700 0.040 0.000 0.991 90 T CA -0.399 61.699 62.100 -0.004 0.000 0.964 90 T CB 0.517 69.336 68.868 -0.081 0.000 0.954 90 T HN 0.167 nan 8.240 nan 0.000 0.438 91 I N 3.760 124.308 120.570 -0.038 0.000 2.312 91 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 91 I C -0.537 175.560 176.117 -0.033 0.000 1.031 91 I CA -0.493 60.836 61.300 0.047 0.000 1.293 91 I CB 0.369 38.390 38.000 0.035 0.000 1.403 91 I HN 0.491 nan 8.210 nan 0.000 0.484 92 F N 5.659 125.708 119.950 0.165 0.000 2.385 92 F HA 0.395 4.922 4.527 0.001 0.000 0.336 92 F C 0.387 176.277 175.800 0.150 0.000 1.100 92 F CA -0.567 57.543 58.000 0.184 0.000 1.116 92 F CB 1.386 40.495 39.000 0.182 0.000 1.166 92 F HN 0.028 nan 8.300 nan 0.000 0.511 93 V N 4.494 124.571 119.914 0.271 0.000 2.383 93 V HA 0.236 4.356 4.120 -0.000 0.000 0.261 93 V C -2.291 173.850 176.094 0.080 0.000 0.987 93 V CA -1.625 60.767 62.300 0.152 0.000 0.853 93 V CB 0.328 32.190 31.823 0.064 0.000 1.095 93 V HN 0.509 nan 8.190 nan 0.000 0.461 94 P HA 0.279 nan 4.420 nan 0.000 0.270 94 P C -0.332 176.690 177.300 -0.464 0.000 1.223 94 P CA 0.143 63.166 63.100 -0.129 0.000 0.785 94 P CB 1.206 32.884 31.700 -0.037 0.000 0.923 95 A N 2.312 124.835 122.820 -0.496 0.000 2.292 95 A HA 0.656 4.976 4.320 -0.000 0.000 0.319 95 A C -0.954 176.278 177.584 -0.586 0.000 1.206 95 A CA -0.511 51.282 52.037 -0.406 0.000 0.835 95 A CB -0.086 18.800 19.000 -0.189 0.000 1.164 95 A HN 0.388 nan 8.150 nan 0.000 0.505 96 F N 2.014 121.944 119.950 -0.034 0.000 2.460 96 F HA 0.566 5.093 4.527 -0.000 0.000 0.341 96 F C 0.830 176.700 175.800 0.116 0.000 1.130 96 F CA -0.444 57.496 58.000 -0.099 0.000 0.962 96 F CB 1.787 40.446 39.000 -0.569 0.000 1.171 96 F HN 0.729 nan 8.300 nan 0.000 0.436 97 A N 3.487 126.485 122.820 0.297 0.000 2.406 97 A HA 0.328 4.647 4.320 -0.000 0.000 0.243 97 A C 1.428 179.227 177.584 0.359 0.000 1.082 97 A CA -0.296 51.910 52.037 0.281 0.000 0.786 97 A CB 0.522 19.646 19.000 0.206 0.000 1.029 97 A HN 0.988 nan 8.150 nan 0.000 0.495 98 R N 0.938 121.509 120.500 0.118 0.000 2.173 98 R HA 0.069 4.409 4.340 -0.000 0.000 0.208 98 R C 0.732 177.018 176.300 -0.024 0.000 1.035 98 R CA 0.551 56.562 56.100 -0.148 0.000 1.004 98 R CB -0.060 30.057 30.300 -0.305 0.000 0.917 98 R HN 0.640 nan 8.270 nan 0.000 0.462 99 V N 1.886 121.796 119.914 -0.007 0.000 2.644 99 V HA -0.076 4.044 4.120 -0.000 0.000 0.305 99 V C -0.152 175.849 176.094 -0.154 0.000 1.053 99 V CA 0.473 62.686 62.300 -0.146 0.000 1.186 99 V CB 1.032 32.587 31.823 -0.448 0.000 0.895 99 V HN 0.257 nan 8.190 nan 0.000 0.490 100 S N 4.924 120.526 115.700 -0.164 0.000 2.481 100 S HA 0.193 4.663 4.470 -0.000 0.000 0.276 100 S C 0.705 175.159 174.600 -0.243 0.000 1.247 100 S CA -0.254 57.839 58.200 -0.179 0.000 1.053 100 S CB 1.320 64.432 63.200 -0.147 0.000 0.925 100 S HN 0.748 nan 8.310 nan 0.000 0.491 101 V N 6.154 125.904 119.914 -0.274 0.000 2.719 101 V HA -0.063 4.057 4.120 -0.000 0.000 0.252 101 V C 2.176 178.086 176.094 -0.307 0.000 1.065 101 V CA 1.226 63.335 62.300 -0.319 0.000 1.086 101 V CB -0.213 31.407 31.823 -0.338 0.000 0.700 101 V HN 0.830 nan 8.190 nan 0.000 0.467 102 V N 0.132 119.854 119.914 -0.321 0.000 2.287 102 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 102 V C 2.466 178.276 176.094 -0.472 0.000 1.053 102 V CA 2.180 64.202 62.300 -0.463 0.000 1.027 102 V CB -0.675 30.850 31.823 -0.496 0.000 0.646 102 V HN 0.555 nan 8.190 nan 0.000 0.447 103 E N 0.704 120.708 120.200 -0.327 0.000 2.114 103 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 103 E C 2.201 178.678 176.600 -0.205 0.000 1.008 103 E CA 1.820 58.074 56.400 -0.243 0.000 0.810 103 E CB -0.651 28.947 29.700 -0.170 0.000 0.739 103 E HN 0.622 nan 8.360 nan 0.000 0.456 104 A N 0.185 122.883 122.820 -0.203 0.000 1.969 104 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 104 A C 2.134 179.636 177.584 -0.138 0.000 1.169 104 A CA 0.912 52.860 52.037 -0.149 0.000 0.635 104 A CB -0.440 18.462 19.000 -0.164 0.000 0.810 104 A HN 0.178 nan 8.150 nan 0.000 0.445 105 L N -0.744 120.361 121.223 -0.198 0.000 2.044 105 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 105 L C 2.530 179.374 176.870 -0.043 0.000 1.075 105 L CA 1.508 56.272 54.840 -0.127 0.000 0.747 105 L CB -0.568 41.404 42.059 -0.144 0.000 0.903 105 L HN 0.331 nan 8.230 nan 0.000 0.435 106 K N -0.096 120.192 120.400 -0.186 0.000 2.044 106 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 106 K C 2.087 178.701 176.600 0.022 0.000 1.049 106 K CA 1.297 57.572 56.287 -0.021 0.000 0.927 106 K CB -0.166 32.253 32.500 -0.135 0.000 0.713 106 K HN 0.216 nan 8.250 nan 0.000 0.443 107 E N 0.821 121.005 120.200 -0.027 0.000 2.130 107 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 107 E C 1.069 177.672 176.600 0.005 0.000 0.998 107 E CA 1.089 57.488 56.400 -0.002 0.000 0.806 107 E CB -0.037 29.661 29.700 -0.004 0.000 0.738 107 E HN 0.320 nan 8.360 nan 0.000 0.459 108 N N 0.334 119.024 118.700 -0.017 0.000 2.238 108 N HA 0.003 4.743 4.740 -0.000 0.000 0.222 108 N C 1.427 176.904 175.510 -0.056 0.000 1.133 108 N CA -0.106 52.897 53.050 -0.079 0.000 0.854 108 N CB 0.450 38.856 38.487 -0.135 0.000 1.041 108 N HN 0.084 nan 8.380 nan 0.000 0.510 109 I N 1.865 122.461 120.570 0.043 0.000 2.236 109 I HA -0.210 3.960 4.170 -0.000 0.000 0.249 109 I C 2.199 178.374 176.117 0.096 0.000 1.102 109 I CA 1.344 62.714 61.300 0.117 0.000 1.365 109 I CB -0.572 37.535 38.000 0.179 0.000 1.051 109 I HN 0.142 nan 8.210 nan 0.000 0.420 110 G N -0.220 108.604 108.800 0.041 0.000 2.491 110 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 110 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 110 G C 1.523 176.446 174.900 0.039 0.000 1.180 110 G CA 0.856 45.977 45.100 0.034 0.000 0.774 110 G HN 0.421 nan 8.290 nan 0.000 0.562 111 E N 0.524 120.688 120.200 -0.060 0.000 2.110 111 E HA -0.062 4.287 4.350 -0.000 0.000 0.193 111 E C 2.622 179.286 176.600 0.106 0.000 0.988 111 E CA 0.505 56.893 56.400 -0.021 0.000 0.804 111 E CB -0.239 29.177 29.700 -0.474 0.000 0.745 111 E HN 0.578 nan 8.360 nan 0.000 0.458 112 I N 0.887 121.459 120.570 0.004 0.000 2.361 112 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 112 I C 2.241 178.495 176.117 0.228 0.000 1.133 112 I CA 1.042 62.339 61.300 -0.006 0.000 1.413 112 I CB -0.240 37.671 38.000 -0.148 0.000 1.073 112 I HN 0.001 nan 8.210 nan 0.000 0.424 113 K N 1.290 121.898 120.400 0.347 0.000 2.147 113 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 113 K C 1.668 178.426 176.600 0.264 0.000 1.049 113 K CA 1.124 57.633 56.287 0.371 0.000 0.936 113 K CB -0.067 32.540 32.500 0.178 0.000 0.722 113 K HN 0.316 nan 8.250 nan 0.000 0.446 114 K N 0.689 121.245 120.400 0.259 0.000 2.589 114 K HA -0.025 4.295 4.320 -0.000 0.000 0.192 114 K C 1.294 178.053 176.600 0.266 0.000 1.029 114 K CA 0.420 56.831 56.287 0.208 0.000 1.031 114 K CB 0.082 32.667 32.500 0.142 0.000 0.821 114 K HN 0.147 nan 8.250 nan 0.000 0.502 115 L N -0.144 121.274 121.223 0.326 0.000 2.529 115 L HA 0.093 4.433 4.340 -0.000 0.000 0.223 115 L C 0.966 177.955 176.870 0.197 0.000 1.113 115 L CA 0.066 55.072 54.840 0.277 0.000 0.861 115 L CB 0.032 42.220 42.059 0.215 0.000 1.012 115 L HN 0.381 nan 8.230 nan 0.000 0.461 116 G N -0.165 108.756 108.800 0.200 0.000 2.422 116 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.607 116 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.607 116 G C 0.067 175.076 174.900 0.181 0.000 1.270 116 G CA -0.043 45.143 45.100 0.143 0.000 0.992 116 G HN 0.025 nan 8.290 nan 0.000 0.499 117 R N 0.277 120.836 120.500 0.098 0.000 2.080 117 R HA 0.122 4.462 4.340 -0.000 0.000 0.222 117 R C 1.200 177.595 176.300 0.158 0.000 1.107 117 R CA 1.352 57.487 56.100 0.058 0.000 0.980 117 R CB -0.120 30.172 30.300 -0.015 0.000 0.879 117 R HN 0.444 nan 8.270 nan 0.000 0.439 118 K N 2.127 122.602 120.400 0.126 0.000 2.264 118 K HA 0.225 4.545 4.320 -0.000 0.000 0.277 118 K C -0.658 176.014 176.600 0.121 0.000 1.067 118 K CA -0.411 55.946 56.287 0.118 0.000 0.900 118 K CB 0.659 33.202 32.500 0.072 0.000 1.124 118 K HN 0.241 nan 8.250 nan 0.000 0.469 119 I N 1.781 122.422 120.570 0.119 0.000 2.603 119 I HA 0.497 4.667 4.170 -0.000 0.000 0.300 119 I C -0.653 175.480 176.117 0.027 0.000 1.017 119 I CA -1.246 60.089 61.300 0.060 0.000 1.098 119 I CB 1.774 39.767 38.000 -0.012 0.000 1.279 119 I HN 0.402 nan 8.210 nan 0.000 0.437 120 I N 5.092 125.676 120.570 0.023 0.000 2.331 120 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 120 I C -0.486 175.637 176.117 0.010 0.000 0.998 120 I CA -0.806 60.510 61.300 0.026 0.000 1.267 120 I CB 1.748 39.773 38.000 0.042 0.000 1.386 120 I HN 0.337 nan 8.210 nan 0.000 0.476 121 V N 5.175 125.093 119.914 0.008 0.000 2.417 121 V HA 0.575 4.694 4.120 -0.000 0.000 0.291 121 V C 0.112 176.222 176.094 0.026 0.000 1.024 121 V CA -0.387 61.907 62.300 -0.010 0.000 0.861 121 V CB 1.825 33.621 31.823 -0.045 0.000 0.985 121 V HN 0.884 nan 8.190 nan 0.000 0.436 122 T N 0.541 115.118 114.554 0.037 0.000 2.903 122 T HA 0.823 5.173 4.350 -0.000 0.000 0.299 122 T C -0.562 174.139 174.700 0.002 0.000 1.093 122 T CA -0.616 61.539 62.100 0.093 0.000 1.002 122 T CB 2.287 71.285 68.868 0.218 0.000 1.127 122 T HN 0.700 nan 8.240 nan 0.000 0.488 123 T N 0.194 114.763 114.554 0.025 0.000 2.671 123 T HA 0.753 5.103 4.350 -0.000 0.000 0.300 123 T C -0.644 174.096 174.700 0.066 0.000 1.238 123 T CA -0.045 61.985 62.100 -0.118 0.000 1.020 123 T CB 1.354 70.145 68.868 -0.128 0.000 1.503 123 T HN 1.255 nan 8.240 nan 0.000 0.497 124 T N -0.504 114.091 114.554 0.070 0.000 2.937 124 T HA 0.714 5.064 4.350 -0.000 0.000 0.283 124 T C 1.667 176.457 174.700 0.150 0.000 1.012 124 T CA 0.004 62.167 62.100 0.106 0.000 0.997 124 T CB 0.906 69.826 68.868 0.088 0.000 1.136 124 T HN 0.783 nan 8.240 nan 0.000 0.551 125 A N 0.524 123.463 122.820 0.198 0.000 1.948 125 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 125 A C 2.350 180.026 177.584 0.154 0.000 1.177 125 A CA 2.032 54.250 52.037 0.301 0.000 0.636 125 A CB -1.208 18.021 19.000 0.382 0.000 0.815 125 A HN 0.991 nan 8.150 nan 0.000 0.449 126 Q N -1.834 117.976 119.800 0.017 0.000 2.435 126 Q HA -0.092 4.247 4.340 -0.000 0.000 0.207 126 Q C 0.699 176.629 176.000 -0.116 0.000 0.956 126 Q CA 1.304 57.051 55.803 -0.094 0.000 0.917 126 Q CB -0.227 28.387 28.738 -0.207 0.000 0.997 126 Q HN 0.793 nan 8.270 nan 0.000 0.497 127 H N -0.722 118.459 119.070 0.184 0.000 2.784 127 H HA 0.165 4.720 4.556 -0.000 0.000 0.273 127 H C 1.162 176.431 175.328 -0.098 0.000 1.112 127 H CA -0.315 55.737 56.048 0.006 0.000 1.162 127 H CB 0.625 30.318 29.762 -0.116 0.000 1.586 127 H HN 0.199 nan 8.280 nan 0.000 0.548 128 I N 2.570 123.234 120.570 0.156 0.000 2.361 128 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 128 I C 2.666 178.708 176.117 -0.125 0.000 1.133 128 I CA 1.420 62.743 61.300 0.039 0.000 1.413 128 I CB -0.198 37.782 38.000 -0.034 0.000 1.073 128 I HN 0.328 nan 8.210 nan 0.000 0.424 129 H N -0.535 118.367 119.070 -0.280 0.000 2.524 129 H HA 0.015 4.571 4.556 0.000 0.000 0.282 129 H C 1.284 176.371 175.328 -0.403 0.000 1.016 129 H CA 0.685 56.360 56.048 -0.621 0.000 1.270 129 H CB -0.581 28.773 29.762 -0.680 0.000 1.394 129 H HN 0.451 nan 8.280 nan 0.000 0.568 130 Q N 0.234 119.591 119.800 -0.738 0.000 2.403 130 Q HA 0.061 4.401 4.340 -0.000 0.000 0.203 130 Q C 1.979 177.805 176.000 -0.291 0.000 0.932 130 Q CA -0.122 55.386 55.803 -0.490 0.000 0.945 130 Q CB 0.238 28.688 28.738 -0.480 0.000 1.045 130 Q HN 0.318 nan 8.270 nan 0.000 0.511 131 L N 1.637 122.716 121.223 -0.241 0.000 2.131 131 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 131 L C 2.498 179.300 176.870 -0.114 0.000 1.092 131 L CA 2.347 57.104 54.840 -0.139 0.000 0.759 131 L CB -0.596 41.423 42.059 -0.067 0.000 0.903 131 L HN 0.089 nan 8.230 nan 0.000 0.435 132 K N -0.713 119.600 120.400 -0.146 0.000 2.026 132 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 132 K C 2.016 178.568 176.600 -0.080 0.000 1.048 132 K CA 1.782 58.005 56.287 -0.106 0.000 0.929 132 K CB -1.008 31.406 32.500 -0.143 0.000 0.713 132 K HN 0.455 nan 8.250 nan 0.000 0.439 133 E N 0.042 120.177 120.200 -0.109 0.000 2.058 133 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 133 E C 2.386 178.974 176.600 -0.021 0.000 0.997 133 E CA 1.486 57.842 56.400 -0.073 0.000 0.801 133 E CB -0.336 29.294 29.700 -0.117 0.000 0.746 133 E HN 0.592 nan 8.360 nan 0.000 0.450 134 A N 1.114 123.900 122.820 -0.057 0.000 1.883 134 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 134 A C 2.094 179.709 177.584 0.052 0.000 1.186 134 A CA 2.048 54.079 52.037 -0.010 0.000 0.624 134 A CB -0.554 18.396 19.000 -0.084 0.000 0.822 134 A HN 0.192 nan 8.150 nan 0.000 0.444 135 K N -0.701 119.702 120.400 0.005 0.000 2.009 135 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 135 K C 2.057 178.676 176.600 0.031 0.000 1.049 135 K CA 1.648 57.941 56.287 0.010 0.000 0.929 135 K CB -0.219 32.281 32.500 -0.000 0.000 0.714 135 K HN 0.347 nan 8.250 nan 0.000 0.440 136 E N 0.167 120.388 120.200 0.035 0.000 2.118 136 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 136 E C 1.806 178.450 176.600 0.072 0.000 0.992 136 E CA 1.145 57.569 56.400 0.040 0.000 0.804 136 E CB -0.238 29.480 29.700 0.031 0.000 0.741 136 E HN 0.400 nan 8.360 nan 0.000 0.458 137 F N 0.938 120.872 119.950 -0.028 0.000 2.113 137 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 137 F C 2.176 177.992 175.800 0.027 0.000 1.103 137 F CA 1.130 59.121 58.000 -0.015 0.000 1.248 137 F CB -0.444 38.531 39.000 -0.042 0.000 0.999 137 F HN -0.060 nan 8.300 nan 0.000 0.475 138 L N 0.152 121.292 121.223 -0.139 0.000 2.083 138 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 138 L C 2.406 179.279 176.870 0.006 0.000 1.083 138 L CA 1.591 56.340 54.840 -0.150 0.000 0.752 138 L CB -0.747 41.256 42.059 -0.093 0.000 0.899 138 L HN 0.203 nan 8.230 nan 0.000 0.433 139 E N -0.206 119.986 120.200 -0.014 0.000 2.072 139 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 139 E C 2.257 178.819 176.600 -0.063 0.000 0.985 139 E CA 1.480 57.880 56.400 -0.000 0.000 0.801 139 E CB -0.081 29.621 29.700 0.003 0.000 0.750 139 E HN 0.481 nan 8.360 nan 0.000 0.452 140 S N 0.727 116.362 115.700 -0.108 0.000 2.500 140 S HA -0.109 4.361 4.470 -0.000 0.000 0.239 140 S C 1.377 175.868 174.600 -0.183 0.000 0.989 140 S CA 0.789 58.916 58.200 -0.122 0.000 0.951 140 S CB 0.005 63.151 63.200 -0.090 0.000 0.759 140 S HN 0.146 nan 8.310 nan 0.000 0.523 141 E N 0.256 120.308 120.200 -0.246 0.000 2.501 141 E HA 0.259 4.609 4.350 -0.000 0.000 0.201 141 E C 1.158 177.611 176.600 -0.244 0.000 1.016 141 E CA 0.433 56.691 56.400 -0.236 0.000 0.920 141 E CB 0.481 30.008 29.700 -0.289 0.000 1.023 141 E HN 0.682 nan 8.360 nan 0.000 0.474 142 G N 1.343 110.031 108.800 -0.188 0.000 2.159 142 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.227 142 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.227 142 G C 0.061 174.795 174.900 -0.276 0.000 0.986 142 G CA -0.318 44.645 45.100 -0.227 0.000 0.651 142 G HN 0.167 nan 8.290 nan 0.000 0.523 143 F N 0.922 120.816 119.950 -0.093 0.000 2.406 143 F HA 0.539 5.066 4.527 -0.000 0.000 0.327 143 F C 1.025 176.798 175.800 -0.045 0.000 1.153 143 F CA -0.082 57.882 58.000 -0.061 0.000 1.218 143 F CB 0.760 39.723 39.000 -0.061 0.000 1.215 143 F HN 0.097 nan 8.300 nan 0.000 0.570 144 E N 1.079 121.381 120.200 0.170 0.000 2.146 144 E HA 0.415 4.765 4.350 -0.000 0.000 0.282 144 E C -1.545 175.119 176.600 0.107 0.000 0.989 144 E CA -0.525 55.936 56.400 0.101 0.000 0.799 144 E CB 1.139 30.877 29.700 0.063 0.000 1.088 144 E HN 0.364 nan 8.360 nan 0.000 0.397 145 V N 4.780 124.737 119.914 0.073 0.000 2.333 145 V HA 0.192 4.312 4.120 -0.000 0.000 0.274 145 V C -0.161 175.956 176.094 0.039 0.000 1.028 145 V CA -0.546 61.781 62.300 0.046 0.000 0.851 145 V CB 0.966 32.805 31.823 0.026 0.000 1.000 145 V HN 0.716 nan 8.190 nan 0.000 0.456 146 S N 6.056 121.779 115.700 0.039 0.000 2.462 146 S HA 0.812 5.281 4.470 -0.000 0.000 0.294 146 S C -0.727 173.897 174.600 0.040 0.000 1.144 146 S CA -0.646 57.578 58.200 0.040 0.000 1.088 146 S CB 1.431 64.656 63.200 0.042 0.000 1.009 146 S HN 0.484 nan 8.310 nan 0.000 0.484 147 I N 2.473 123.071 120.570 0.046 0.000 2.439 147 I HA 0.443 4.613 4.170 -0.000 0.000 0.285 147 I C 0.801 176.956 176.117 0.064 0.000 1.021 147 I CA -0.674 60.660 61.300 0.056 0.000 1.091 147 I CB 1.773 39.808 38.000 0.059 0.000 1.242 147 I HN 0.906 nan 8.210 nan 0.000 0.439 148 G N 4.565 113.406 108.800 0.069 0.000 2.527 148 G HA2 0.225 4.185 3.960 -0.000 0.000 0.248 148 G HA3 0.225 4.185 3.960 -0.000 0.000 0.248 148 G C 0.631 175.577 174.900 0.076 0.000 1.231 148 G CA -0.361 44.779 45.100 0.067 0.000 0.838 148 G HN 0.681 nan 8.290 nan 0.000 0.570 149 R N 0.885 121.425 120.500 0.065 0.000 2.119 149 R HA 0.183 4.523 4.340 -0.000 0.000 0.222 149 R C 1.544 177.878 176.300 0.057 0.000 1.088 149 R CA 0.765 56.906 56.100 0.067 0.000 0.984 149 R CB -0.282 30.049 30.300 0.052 0.000 0.884 149 R HN 0.965 nan 8.270 nan 0.000 0.447 150 G N 2.091 110.919 108.800 0.047 0.000 2.814 150 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.677 150 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.677 150 G C -0.739 174.167 174.900 0.009 0.000 1.429 150 G CA -0.166 44.952 45.100 0.031 0.000 0.868 150 G HN 0.411 nan 8.290 nan 0.000 0.553 151 D N -1.723 118.673 120.400 -0.006 0.000 2.496 151 D HA 0.540 5.180 4.640 -0.000 0.000 0.283 151 D C 1.893 178.164 176.300 -0.047 0.000 1.214 151 D CA 0.589 54.578 54.000 -0.019 0.000 1.089 151 D CB -0.057 40.733 40.800 -0.015 0.000 1.141 151 D HN 1.091 nan 8.370 nan 0.000 0.580 152 S N -1.859 113.807 115.700 -0.056 0.000 2.561 152 S HA -0.015 4.455 4.470 -0.000 0.000 0.225 152 S C 1.482 175.994 174.600 -0.146 0.000 0.977 152 S CA 0.018 58.167 58.200 -0.084 0.000 0.926 152 S CB -0.394 62.767 63.200 -0.065 0.000 0.769 152 S HN 0.408 nan 8.310 nan 0.000 0.533 153 R N 0.003 120.423 120.500 -0.134 0.000 2.276 153 R HA 0.294 4.634 4.340 -0.000 0.000 0.196 153 R C -0.204 175.986 176.300 -0.183 0.000 0.961 153 R CA 0.152 56.148 56.100 -0.173 0.000 1.024 153 R CB 0.071 30.296 30.300 -0.125 0.000 0.940 153 R HN 0.371 nan 8.270 nan 0.000 0.480 154 I N -0.014 120.468 120.570 -0.148 0.000 2.488 154 I HA 0.083 4.253 4.170 -0.000 0.000 0.299 154 I C 1.125 177.105 176.117 -0.230 0.000 0.984 154 I CA 0.217 61.433 61.300 -0.140 0.000 1.250 154 I CB 1.890 39.858 38.000 -0.053 0.000 1.389 154 I HN -0.082 nan 8.210 nan 0.000 0.488 155 S N 4.378 119.861 115.700 -0.362 0.000 2.470 155 S HA 0.170 4.640 4.470 -0.000 0.000 0.222 155 S C -0.195 173.957 174.600 -0.747 0.000 1.024 155 S CA 0.215 57.977 58.200 -0.731 0.000 0.931 155 S CB 0.373 62.761 63.200 -1.354 0.000 0.791 155 S HN 0.530 nan 8.310 nan 0.000 0.513 156 W N 0.860 122.155 121.300 -0.008 0.000 3.127 156 W HA 0.374 5.034 4.660 -0.001 0.000 0.330 156 W C -3.275 173.275 176.519 0.052 0.000 1.187 156 W CA -2.817 54.533 57.345 0.008 0.000 1.198 156 W CB -0.047 29.440 29.460 0.044 0.000 1.408 156 W HN -0.203 nan 8.180 nan 0.000 0.529 157 P HA 0.098 nan 4.420 nan 0.000 0.264 157 P C 0.866 178.292 177.300 0.211 0.000 1.183 157 P CA 2.153 65.372 63.100 0.199 0.000 0.763 157 P CB 0.363 32.165 31.700 0.170 0.000 0.807 158 G N 1.307 110.203 108.800 0.159 0.000 2.199 158 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 158 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 158 G C 0.185 175.183 174.900 0.163 0.000 0.982 158 G CA -0.180 45.005 45.100 0.142 0.000 0.632 158 G HN 0.671 nan 8.290 nan 0.000 0.529 159 Q N 0.881 120.805 119.800 0.205 0.000 2.274 159 Q HA 0.541 4.880 4.340 -0.000 0.000 0.256 159 Q C 0.395 176.475 176.000 0.134 0.000 0.927 159 Q CA -0.185 55.748 55.803 0.215 0.000 0.939 159 Q CB 1.539 30.480 28.738 0.338 0.000 1.201 159 Q HN 0.894 nan 8.270 nan 0.000 0.426 160 V N 2.417 122.398 119.914 0.112 0.000 2.612 160 V HA 0.654 4.774 4.120 -0.000 0.000 0.301 160 V C -0.586 175.479 176.094 -0.048 0.000 1.046 160 V CA -0.809 61.507 62.300 0.026 0.000 0.946 160 V CB 1.455 33.361 31.823 0.138 0.000 1.003 160 V HN 0.772 nan 8.190 nan 0.000 0.459 161 L N 2.823 123.970 121.223 -0.126 0.000 2.319 161 L HA 0.615 4.955 4.340 -0.000 0.000 0.267 161 L C 1.754 178.610 176.870 -0.024 0.000 1.011 161 L CA -0.262 54.574 54.840 -0.007 0.000 0.818 161 L CB 2.037 44.072 42.059 -0.041 0.000 1.316 161 L HN 0.844 nan 8.230 nan 0.000 0.432 162 G N -0.035 108.909 108.800 0.241 0.000 2.475 162 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 162 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 162 G C 1.039 176.077 174.900 0.230 0.000 1.125 162 G CA 1.205 46.467 45.100 0.270 0.000 0.755 162 G HN 0.801 nan 8.290 nan 0.000 0.565 163 C N -1.212 118.143 119.300 0.092 0.000 2.780 163 C HA 0.523 4.983 4.460 -0.000 0.000 0.287 163 C C 0.256 175.252 174.990 0.010 0.000 1.288 163 C CA -1.376 57.740 59.018 0.164 0.000 1.713 163 C CB -1.130 26.683 27.740 0.121 0.000 1.955 163 C HN 0.254 nan 8.230 nan 0.000 0.613 164 N N 0.279 118.791 118.700 -0.313 0.000 2.616 164 N HA 0.204 4.944 4.740 -0.000 0.000 0.281 164 N C -1.595 173.630 175.510 -0.476 0.000 1.145 164 N CA -0.143 52.755 53.050 -0.252 0.000 0.919 164 N CB 0.854 39.270 38.487 -0.118 0.000 1.509 164 N HN 0.420 nan 8.380 nan 0.000 0.537 165 Y N 1.333 121.637 120.300 0.006 0.000 2.734 165 Y HA 0.126 4.676 4.550 -0.000 0.000 0.278 165 Y C 1.980 177.885 175.900 0.008 0.000 1.108 165 Y CA -0.299 57.795 58.100 -0.011 0.000 1.211 165 Y CB 0.462 38.868 38.460 -0.090 0.000 1.182 165 Y HN 0.575 nan 8.280 nan 0.000 0.547 166 S N -1.227 114.525 115.700 0.086 0.000 2.423 166 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 166 S C 1.867 176.511 174.600 0.074 0.000 1.014 166 S CA 1.151 59.394 58.200 0.072 0.000 0.965 166 S CB -1.023 62.200 63.200 0.038 0.000 0.785 166 S HN 0.394 nan 8.310 nan 0.000 0.495 167 V N -1.007 118.956 119.914 0.082 0.000 3.241 167 V HA 0.336 4.456 4.120 -0.000 0.000 0.269 167 V C 2.149 178.299 176.094 0.093 0.000 1.151 167 V CA 1.048 63.400 62.300 0.087 0.000 1.158 167 V CB -1.385 30.499 31.823 0.102 0.000 0.764 167 V HN 0.560 nan 8.190 nan 0.000 0.508 168 A N -0.444 122.439 122.820 0.106 0.000 2.267 168 A HA 0.268 4.588 4.320 -0.000 0.000 0.213 168 A C 1.288 178.913 177.584 0.068 0.000 1.192 168 A CA -0.111 51.981 52.037 0.091 0.000 0.851 168 A CB -0.091 18.970 19.000 0.103 0.000 0.881 168 A HN 0.371 nan 8.150 nan 0.000 0.494 169 K N 1.506 121.947 120.400 0.067 0.000 2.737 169 K HA 0.275 4.595 4.320 -0.000 0.000 0.251 169 K C -0.202 176.426 176.600 0.047 0.000 1.280 169 K CA 0.182 56.501 56.287 0.054 0.000 1.219 169 K CB -1.049 31.483 32.500 0.054 0.000 1.587 169 K HN 0.434 nan 8.250 nan 0.000 0.279 170 V N -3.722 116.219 119.914 0.046 0.000 3.160 170 V HA 0.727 4.847 4.120 -0.000 0.000 0.310 170 V C 0.137 176.255 176.094 0.040 0.000 1.181 170 V CA -1.586 60.739 62.300 0.043 0.000 1.047 170 V CB 1.263 33.114 31.823 0.046 0.000 1.068 170 V HN 0.306 nan 8.190 nan 0.000 0.441 171 R N -0.126 120.397 120.500 0.038 0.000 2.489 171 R HA 0.735 5.075 4.340 -0.000 0.000 0.287 171 R C 0.482 176.807 176.300 0.041 0.000 1.053 171 R CA 0.358 56.480 56.100 0.037 0.000 1.036 171 R CB -0.164 30.156 30.300 0.033 0.000 0.966 171 R HN 2.678 nan 8.270 nan 0.000 0.432 172 G N 0.512 109.338 108.800 0.043 0.000 2.402 172 G HA2 0.301 4.261 3.960 -0.000 0.000 0.301 172 G HA3 0.301 4.261 3.960 -0.000 0.000 0.301 172 G C 0.096 175.028 174.900 0.054 0.000 1.615 172 G CA -0.102 45.029 45.100 0.050 0.000 0.889 172 G HN 0.573 nan 8.290 nan 0.000 0.647 173 E N -0.105 120.133 120.200 0.063 0.000 2.046 173 E HA 0.184 4.534 4.350 -0.000 0.000 0.190 173 E C 1.361 178.008 176.600 0.078 0.000 0.982 173 E CA 1.095 57.536 56.400 0.068 0.000 0.800 173 E CB 0.225 29.971 29.700 0.078 0.000 0.756 173 E HN 0.688 nan 8.360 nan 0.000 0.449 174 G N 0.122 108.975 108.800 0.087 0.000 2.672 174 G HA2 0.592 4.552 3.960 -0.000 0.000 0.292 174 G HA3 0.592 4.552 3.960 -0.000 0.000 0.292 174 G C -1.287 173.653 174.900 0.067 0.000 1.375 174 G CA -0.798 44.362 45.100 0.099 0.000 0.890 174 G HN -0.034 nan 8.290 nan 0.000 0.476 175 I N 0.739 121.344 120.570 0.058 0.000 2.378 175 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 175 I C -0.651 175.470 176.117 0.007 0.000 0.992 175 I CA -0.737 60.583 61.300 0.034 0.000 1.154 175 I CB 1.919 39.940 38.000 0.035 0.000 1.315 175 I HN 0.287 nan 8.210 nan 0.000 0.448 176 L N 7.605 128.817 121.223 -0.018 0.000 2.289 176 L HA 0.495 4.835 4.340 -0.000 0.000 0.285 176 L C -1.230 175.662 176.870 0.037 0.000 1.049 176 L CA 0.004 54.813 54.840 -0.051 0.000 0.804 176 L CB 1.024 43.003 42.059 -0.134 0.000 1.195 176 L HN 0.440 nan 8.230 nan 0.000 0.428 177 F N 6.430 126.325 119.950 -0.091 0.000 2.427 177 F HA 0.601 5.127 4.527 -0.000 0.000 0.348 177 F C -0.743 175.022 175.800 -0.058 0.000 1.125 177 F CA -0.779 57.192 58.000 -0.048 0.000 0.989 177 F CB 0.849 39.838 39.000 -0.018 0.000 1.165 177 F HN 0.349 nan 8.300 nan 0.000 0.442 178 I N 7.007 127.092 120.570 -0.808 0.000 2.291 178 I HA 0.682 4.851 4.170 -0.000 0.000 0.290 178 I C 0.448 175.937 176.117 -1.047 0.000 1.050 178 I CA -0.072 60.792 61.300 -0.727 0.000 1.245 178 I CB 0.304 38.022 38.000 -0.470 0.000 1.405 178 I HN 0.835 nan 8.210 nan 0.000 0.478 179 G N 3.496 111.882 108.800 -0.689 0.000 2.324 179 G HA2 0.263 4.223 3.960 -0.000 0.000 0.293 179 G HA3 0.263 4.223 3.960 -0.000 0.000 0.293 179 G C -1.448 173.615 174.900 0.272 0.000 1.297 179 G CA -0.682 44.293 45.100 -0.208 0.000 0.853 179 G HN 0.404 nan 8.290 nan 0.000 0.535 180 S N -0.983 114.967 115.700 0.418 0.000 2.690 180 S HA 0.923 5.393 4.470 -0.000 0.000 0.291 180 S C 0.627 175.457 174.600 0.383 0.000 1.138 180 S CA 0.596 59.016 58.200 0.366 0.000 1.013 180 S CB 1.140 64.527 63.200 0.312 0.000 1.053 180 S HN 2.570 nan 8.310 nan 0.000 0.539 181 G N 0.005 108.961 108.800 0.260 0.000 2.756 181 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.678 181 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.678 181 G C -0.083 174.909 174.900 0.153 0.000 1.349 181 G CA 0.026 45.252 45.100 0.211 0.000 0.847 181 G HN 0.773 nan 8.290 nan 0.000 0.548 182 I N -1.048 119.586 120.570 0.108 0.000 3.883 182 I HA 0.404 4.573 4.170 -0.000 0.000 0.305 182 I C 2.055 178.148 176.117 -0.040 0.000 1.247 182 I CA 0.506 61.820 61.300 0.022 0.000 1.350 182 I CB -0.228 37.790 38.000 0.030 0.000 1.194 182 I HN 0.619 nan 8.210 nan 0.000 0.441 183 F N 1.552 121.435 119.950 -0.112 0.000 2.095 183 F HA -0.281 4.246 4.527 0.000 0.000 0.298 183 F C 2.435 178.077 175.800 -0.264 0.000 1.104 183 F CA 2.463 60.349 58.000 -0.189 0.000 1.232 183 F CB -0.469 38.423 39.000 -0.181 0.000 0.987 183 F HN 0.240 nan 8.300 nan 0.000 0.475 184 H N -0.278 118.739 119.070 -0.088 0.000 2.270 184 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 184 H C -0.717 174.256 175.328 -0.592 0.000 1.077 184 H CA 2.354 58.252 56.048 -0.250 0.000 1.294 184 H CB -1.791 27.811 29.762 -0.267 0.000 1.371 184 H HN 0.208 nan 8.280 nan 0.000 0.491 185 P HA -0.147 nan 4.420 nan 0.000 0.218 185 P C 1.604 178.634 177.300 -0.450 0.000 1.149 185 P CA 0.963 63.721 63.100 -0.570 0.000 0.817 185 P CB 0.107 31.557 31.700 -0.415 0.000 0.785 186 L N 0.392 121.334 121.223 -0.469 0.000 2.056 186 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 186 L C 2.486 178.918 176.870 -0.730 0.000 1.078 186 L CA 2.320 56.854 54.840 -0.511 0.000 0.749 186 L CB -1.701 40.051 42.059 -0.512 0.000 0.901 186 L HN -0.047 nan 8.230 nan 0.000 0.433 187 G N -0.268 107.935 108.800 -0.995 0.000 2.442 187 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 187 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 187 G C 1.636 175.532 174.900 -1.674 0.000 1.141 187 G CA 1.157 45.355 45.100 -1.504 0.000 0.763 187 G HN 0.425 nan 8.290 nan 0.000 0.554 188 L N 0.502 120.938 121.223 -1.310 0.000 1.994 188 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 188 L C 3.461 180.025 176.870 -0.509 0.000 1.071 188 L CA 1.268 55.586 54.840 -0.871 0.000 0.745 188 L CB -0.457 41.346 42.059 -0.426 0.000 0.892 188 L HN 0.325 nan 8.230 nan 0.000 0.431 189 A N -0.630 121.962 122.820 -0.380 0.000 1.908 189 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 189 A C 2.258 179.744 177.584 -0.163 0.000 1.181 189 A CA 1.956 53.873 52.037 -0.200 0.000 0.627 189 A CB -0.891 18.026 19.000 -0.139 0.000 0.818 189 A HN 0.242 nan 8.150 nan 0.000 0.445 190 V N -0.536 119.243 119.914 -0.225 0.000 2.515 190 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 190 V C 2.865 178.955 176.094 -0.006 0.000 1.058 190 V CA 1.842 64.121 62.300 -0.034 0.000 1.064 190 V CB -0.877 31.005 31.823 0.099 0.000 0.675 190 V HN 0.617 nan 8.190 nan 0.000 0.461 191 A N 0.090 122.776 122.820 -0.222 0.000 2.081 191 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 191 A C 2.235 179.787 177.584 -0.053 0.000 1.158 191 A CA 1.585 53.549 52.037 -0.121 0.000 0.724 191 A CB -0.313 18.517 19.000 -0.284 0.000 0.826 191 A HN 0.603 nan 8.150 nan 0.000 0.463 192 T N -5.353 109.150 114.554 -0.084 0.000 2.975 192 T HA 0.212 4.562 4.350 -0.000 0.000 0.257 192 T C 0.813 175.514 174.700 0.002 0.000 1.003 192 T CA 0.330 62.414 62.100 -0.027 0.000 0.932 192 T CB -0.099 68.748 68.868 -0.034 0.000 1.087 192 T HN 0.448 nan 8.240 nan 0.000 0.512 193 R N 0.860 121.361 120.500 0.001 0.000 3.847 193 R HA -0.145 4.194 4.340 -0.000 0.000 0.304 193 R C -0.415 175.902 176.300 0.028 0.000 1.203 193 R CA 0.869 56.985 56.100 0.028 0.000 0.835 193 R CB -1.746 28.584 30.300 0.050 0.000 1.253 193 R HN 0.512 nan 8.270 nan 0.000 0.516 194 K N 1.009 121.419 120.400 0.016 0.000 2.139 194 K HA 0.475 4.795 4.320 -0.000 0.000 0.243 194 K C 0.412 177.044 176.600 0.054 0.000 0.983 194 K CA -0.147 56.161 56.287 0.036 0.000 0.890 194 K CB 0.784 33.305 32.500 0.035 0.000 1.090 194 K HN 0.100 nan 8.250 nan 0.000 0.445 195 K N 1.048 121.503 120.400 0.092 0.000 2.447 195 K HA 0.181 4.501 4.320 -0.000 0.000 0.281 195 K C -0.347 176.354 176.600 0.169 0.000 1.031 195 K CA -0.032 56.353 56.287 0.163 0.000 1.019 195 K CB 0.021 32.648 32.500 0.210 0.000 0.918 195 K HN 0.362 nan 8.250 nan 0.000 0.476 196 V N 3.126 123.142 119.914 0.170 0.000 2.487 196 V HA 0.493 4.613 4.120 -0.000 0.000 0.298 196 V C -0.786 175.309 176.094 0.001 0.000 1.028 196 V CA -0.936 61.405 62.300 0.069 0.000 0.860 196 V CB 1.423 33.238 31.823 -0.013 0.000 0.991 196 V HN 0.822 nan 8.190 nan 0.000 0.427 197 L N 5.275 126.381 121.223 -0.194 0.000 2.305 197 L HA 0.910 5.250 4.340 -0.000 0.000 0.284 197 L C 0.137 176.874 176.870 -0.222 0.000 1.013 197 L CA -0.209 54.311 54.840 -0.533 0.000 0.819 197 L CB 1.233 42.680 42.059 -1.019 0.000 1.227 197 L HN 0.721 nan 8.230 nan 0.000 0.417 198 A N 6.627 129.374 122.820 -0.122 0.000 2.276 198 A HA 0.772 5.092 4.320 -0.000 0.000 0.316 198 A C -0.625 176.988 177.584 0.050 0.000 1.229 198 A CA -0.401 51.690 52.037 0.089 0.000 0.851 198 A CB 0.250 19.347 19.000 0.162 0.000 1.165 198 A HN 0.721 nan 8.150 nan 0.000 0.513 199 I N 2.503 123.091 120.570 0.031 0.000 2.410 199 I HA 0.203 4.373 4.170 -0.000 0.000 0.286 199 I C -0.682 175.412 176.117 -0.038 0.000 1.009 199 I CA -0.602 60.694 61.300 -0.007 0.000 1.111 199 I CB 1.881 39.836 38.000 -0.075 0.000 1.262 199 I HN 0.637 nan 8.210 nan 0.000 0.443 200 D N 9.058 129.469 120.400 0.018 0.000 2.317 200 D HA 0.182 4.822 4.640 -0.000 0.000 0.252 200 D C -1.854 174.414 176.300 -0.053 0.000 1.174 200 D CA -1.786 52.231 54.000 0.029 0.000 0.866 200 D CB 2.071 42.937 40.800 0.110 0.000 1.127 200 D HN 0.207 nan 8.370 nan 0.000 0.467 201 P HA -0.043 nan 4.420 nan 0.000 0.229 201 P C 0.648 177.757 177.300 -0.319 0.000 1.160 201 P CA 0.799 63.693 63.100 -0.343 0.000 0.777 201 P CB 0.108 31.437 31.700 -0.618 0.000 0.814 202 Y N 0.321 120.593 120.300 -0.047 0.000 2.177 202 Y HA -0.081 4.468 4.550 -0.000 0.000 0.291 202 Y C 2.670 178.564 175.900 -0.010 0.000 1.117 202 Y CA 1.922 60.015 58.100 -0.012 0.000 1.114 202 Y CB -1.380 37.093 38.460 0.022 0.000 1.017 202 Y HN -0.009 nan 8.280 nan 0.000 0.505 203 T N -2.808 111.845 114.554 0.165 0.000 3.081 203 T HA 0.087 4.436 4.350 -0.000 0.000 0.255 203 T C 0.861 175.594 174.700 0.054 0.000 1.113 203 T CA 0.611 62.768 62.100 0.095 0.000 1.082 203 T CB -0.248 68.670 68.868 0.083 0.000 0.939 203 T HN 0.280 nan 8.240 nan 0.000 0.506 204 K N 0.089 120.508 120.400 0.032 0.000 3.349 204 K HA -0.140 4.180 4.320 -0.000 0.000 0.310 204 K C 0.402 177.047 176.600 0.076 0.000 1.267 204 K CA 0.273 56.575 56.287 0.024 0.000 0.920 204 K CB -2.226 30.283 32.500 0.015 0.000 1.240 204 K HN 0.712 nan 8.250 nan 0.000 0.453 205 A N 0.778 123.639 122.820 0.068 0.000 2.332 205 A HA 0.611 4.931 4.320 -0.000 0.000 0.258 205 A C 0.118 177.767 177.584 0.107 0.000 1.087 205 A CA -0.199 51.873 52.037 0.058 0.000 0.802 205 A CB 0.113 19.110 19.000 -0.004 0.000 1.042 205 A HN 0.358 nan 8.150 nan 0.000 0.489 206 F N -0.283 119.654 119.950 -0.022 0.000 2.611 206 F HA 0.848 5.375 4.527 -0.000 0.000 0.324 206 F C -0.262 175.501 175.800 -0.062 0.000 1.061 206 F CA -0.773 57.182 58.000 -0.074 0.000 0.954 206 F CB 1.618 40.544 39.000 -0.123 0.000 1.301 206 F HN 0.565 nan 8.300 nan 0.000 0.482 207 S N 0.931 116.634 115.700 0.004 0.000 2.562 207 S HA 0.460 4.930 4.470 -0.000 0.000 0.274 207 S C -2.351 172.232 174.600 -0.027 0.000 1.160 207 S CA -0.565 57.611 58.200 -0.040 0.000 0.933 207 S CB 0.523 63.703 63.200 -0.033 0.000 1.100 207 S HN 0.682 nan 8.310 nan 0.000 0.468 208 W N 4.965 126.353 121.300 0.147 0.000 2.335 208 W HA 0.483 5.143 4.660 0.000 0.000 0.307 208 W C 0.098 176.647 176.519 0.050 0.000 1.117 208 W CA -0.847 56.566 57.345 0.113 0.000 1.228 208 W CB 0.655 30.189 29.460 0.122 0.000 1.240 208 W HN 0.406 nan 8.180 nan 0.000 0.468 209 I N 3.408 124.104 120.570 0.209 0.000 2.517 209 I HA -0.045 4.125 4.170 -0.000 0.000 0.285 209 I C 0.044 176.222 176.117 0.102 0.000 1.106 209 I CA -0.017 61.338 61.300 0.092 0.000 1.402 209 I CB 0.278 38.275 38.000 -0.005 0.000 1.399 209 I HN 0.420 nan 8.210 nan 0.000 0.535 210 D N 9.268 129.714 120.400 0.075 0.000 2.460 210 D HA 0.366 5.006 4.640 -0.000 0.000 0.232 210 D C -1.525 174.806 176.300 0.052 0.000 1.079 210 D CA -1.548 52.491 54.000 0.066 0.000 0.864 210 D CB 1.454 42.295 40.800 0.067 0.000 1.048 210 D HN 0.271 nan 8.370 nan 0.000 0.523 211 P HA 0.025 nan 4.420 nan 0.000 0.245 211 P C 1.054 178.427 177.300 0.122 0.000 1.212 211 P CA 0.452 63.601 63.100 0.082 0.000 0.774 211 P CB 0.295 32.033 31.700 0.063 0.000 0.999 212 E N 1.204 121.453 120.200 0.081 0.000 2.058 212 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 212 E C 2.395 179.031 176.600 0.061 0.000 0.997 212 E CA 2.322 58.761 56.400 0.064 0.000 0.801 212 E CB -1.618 28.109 29.700 0.044 0.000 0.746 212 E HN 0.383 nan 8.360 nan 0.000 0.450 213 R N -0.447 120.095 120.500 0.070 0.000 2.120 213 R HA 0.075 4.415 4.340 -0.000 0.000 0.234 213 R C 2.222 178.569 176.300 0.078 0.000 1.123 213 R CA 1.791 57.929 56.100 0.063 0.000 0.975 213 R CB -1.330 29.007 30.300 0.063 0.000 0.866 213 R HN 0.696 nan 8.270 nan 0.000 0.446 214 F N 0.706 120.635 119.950 -0.035 0.000 2.149 214 F HA 0.123 4.650 4.527 -0.000 0.000 0.294 214 F C 2.026 177.756 175.800 -0.117 0.000 1.095 214 F CA 1.159 59.123 58.000 -0.062 0.000 1.276 214 F CB -0.027 38.930 39.000 -0.071 0.000 1.023 214 F HN 0.090 nan 8.300 nan 0.000 0.480 215 I N 0.232 120.641 120.570 -0.270 0.000 2.252 215 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 215 I C 2.574 178.593 176.117 -0.164 0.000 1.102 215 I CA 1.211 62.241 61.300 -0.451 0.000 1.385 215 I CB -0.587 37.327 38.000 -0.143 0.000 1.064 215 I HN 0.059 nan 8.210 nan 0.000 0.414 216 R N 1.029 121.527 120.500 -0.004 0.000 2.081 216 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 216 R C 2.324 178.633 176.300 0.015 0.000 1.131 216 R CA 1.373 57.522 56.100 0.082 0.000 0.960 216 R CB -0.108 30.211 30.300 0.032 0.000 0.856 216 R HN 0.291 nan 8.270 nan 0.000 0.436 217 K N -0.242 120.096 120.400 -0.104 0.000 2.103 217 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 217 K C 2.029 178.517 176.600 -0.187 0.000 1.048 217 K CA 1.078 57.289 56.287 -0.127 0.000 0.930 217 K CB 0.043 32.458 32.500 -0.143 0.000 0.716 217 K HN 0.033 nan 8.250 nan 0.000 0.444 218 R N -0.435 119.838 120.500 -0.378 0.000 2.119 218 R HA -0.078 4.262 4.340 -0.000 0.000 0.222 218 R C 1.827 177.986 176.300 -0.235 0.000 1.088 218 R CA 0.984 56.844 56.100 -0.401 0.000 0.984 218 R CB -0.604 29.274 30.300 -0.703 0.000 0.884 218 R HN 0.366 nan 8.270 nan 0.000 0.447 219 W N 1.147 122.365 121.300 -0.137 0.000 2.381 219 W HA -0.063 4.597 4.660 -0.000 0.000 0.301 219 W C 2.478 178.972 176.519 -0.042 0.000 1.205 219 W CA 1.307 58.619 57.345 -0.055 0.000 1.285 219 W CB -0.451 28.978 29.460 -0.052 0.000 1.133 219 W HN 0.137 nan 8.180 nan 0.000 0.521 220 A N 0.070 122.988 122.820 0.163 0.000 1.873 220 A HA -0.352 3.968 4.320 -0.000 0.000 0.218 220 A C 1.852 179.469 177.584 0.055 0.000 1.193 220 A CA 2.309 54.399 52.037 0.088 0.000 0.629 220 A CB -1.205 17.821 19.000 0.044 0.000 0.826 220 A HN 0.343 nan 8.150 nan 0.000 0.447 221 Q N -0.055 119.752 119.800 0.011 0.000 2.152 221 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 221 Q C 1.731 177.738 176.000 0.012 0.000 0.985 221 Q CA 2.072 57.873 55.803 -0.004 0.000 0.863 221 Q CB -0.489 28.222 28.738 -0.045 0.000 0.904 221 Q HN 0.725 nan 8.270 nan 0.000 0.422 222 I N -0.112 120.464 120.570 0.010 0.000 2.315 222 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 222 I C 2.234 178.401 176.117 0.084 0.000 1.117 222 I CA 0.758 62.076 61.300 0.030 0.000 1.404 222 I CB -0.560 37.431 38.000 -0.016 0.000 1.071 222 I HN 0.303 nan 8.210 nan 0.000 0.419 223 A N 1.453 124.339 122.820 0.110 0.000 1.873 223 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 223 A C 2.297 179.926 177.584 0.074 0.000 1.193 223 A CA 1.934 54.033 52.037 0.104 0.000 0.629 223 A CB -0.563 18.495 19.000 0.098 0.000 0.826 223 A HN 0.369 nan 8.150 nan 0.000 0.447 224 K N -0.355 120.079 120.400 0.057 0.000 2.152 224 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 224 K C 1.914 178.538 176.600 0.039 0.000 1.048 224 K CA 1.132 57.444 56.287 0.042 0.000 0.933 224 K CB -0.308 32.212 32.500 0.033 0.000 0.721 224 K HN 0.454 nan 8.250 nan 0.000 0.447 225 A N 1.058 123.910 122.820 0.054 0.000 2.238 225 A HA 0.095 4.415 4.320 -0.000 0.000 0.208 225 A C 2.397 180.054 177.584 0.121 0.000 1.177 225 A CA 0.936 53.012 52.037 0.066 0.000 0.804 225 A CB -0.683 18.384 19.000 0.112 0.000 0.823 225 A HN 0.315 nan 8.150 nan 0.000 0.482 226 M N -0.684 118.976 119.600 0.101 0.000 2.374 226 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 226 M C 1.382 177.741 176.300 0.098 0.000 1.067 226 M CA 2.524 57.888 55.300 0.106 0.000 1.103 226 M CB -1.348 31.306 32.600 0.089 0.000 1.402 226 M HN 0.552 nan 8.290 nan 0.000 0.444 227 D N 0.758 121.202 120.400 0.075 0.000 2.277 227 D HA 0.457 5.097 4.640 -0.000 0.000 0.209 227 D C 1.244 177.581 176.300 0.063 0.000 0.970 227 D CA 0.810 54.846 54.000 0.060 0.000 0.874 227 D CB -0.222 40.600 40.800 0.037 0.000 0.982 227 D HN 0.737 nan 8.370 nan 0.000 0.504 228 A N 0.405 123.252 122.820 0.044 0.000 2.586 228 A HA 0.376 4.696 4.320 -0.000 0.000 0.231 228 A C 1.390 179.048 177.584 0.123 0.000 1.055 228 A CA 1.032 53.058 52.037 -0.018 0.000 0.756 228 A CB 0.195 19.017 19.000 -0.297 0.000 0.988 228 A HN 0.274 nan 8.150 nan 0.000 0.509 229 K N 1.299 121.752 120.400 0.087 0.000 2.474 229 K HA 0.214 4.534 4.320 -0.000 0.000 0.204 229 K C 0.492 177.217 176.600 0.209 0.000 1.220 229 K CA 0.621 57.006 56.287 0.163 0.000 0.966 229 K CB 0.316 32.873 32.500 0.094 0.000 1.049 229 K HN 0.638 nan 8.250 nan 0.000 0.554 230 K N 0.404 120.869 120.400 0.109 0.000 2.307 230 K HA 0.590 4.910 4.320 -0.000 0.000 0.263 230 K C -1.644 174.978 176.600 0.037 0.000 0.973 230 K CA -0.692 55.694 56.287 0.164 0.000 0.846 230 K CB 1.043 33.624 32.500 0.135 0.000 1.100 230 K HN 0.166 nan 8.250 nan 0.000 0.438 231 F N -0.028 119.915 119.950 -0.012 0.000 2.529 231 F HA 0.362 4.889 4.527 -0.000 0.000 0.320 231 F C 0.817 176.253 175.800 -0.606 0.000 1.118 231 F CA -0.653 57.208 58.000 -0.232 0.000 0.915 231 F CB 2.207 41.110 39.000 -0.162 0.000 1.161 231 F HN 0.553 nan 8.300 nan 0.000 0.445 232 G N 2.661 111.023 108.800 -0.729 0.000 2.319 232 G HA2 0.537 4.497 3.960 -0.000 0.000 0.308 232 G HA3 0.537 4.497 3.960 -0.000 0.000 0.308 232 G C -1.478 173.341 174.900 -0.136 0.000 1.117 232 G CA -0.480 44.141 45.100 -0.797 0.000 0.903 232 G HN 0.450 nan 8.290 nan 0.000 0.436 233 V N 4.636 124.459 119.914 -0.151 0.000 2.334 233 V HA 0.348 4.468 4.120 -0.000 0.000 0.281 233 V C -0.018 176.066 176.094 -0.018 0.000 1.016 233 V CA -0.503 61.775 62.300 -0.037 0.000 0.832 233 V CB 1.062 32.847 31.823 -0.064 0.000 0.999 233 V HN 0.614 nan 8.190 nan 0.000 0.439 234 I N 6.229 126.818 120.570 0.032 0.000 2.354 234 I HA 0.527 4.696 4.170 -0.000 0.000 0.292 234 I C -0.051 176.079 176.117 0.021 0.000 0.989 234 I CA -0.695 60.631 61.300 0.044 0.000 1.188 234 I CB 1.841 39.899 38.000 0.097 0.000 1.342 234 I HN 0.503 nan 8.210 nan 0.000 0.457 235 V N 2.386 122.310 119.914 0.017 0.000 2.881 235 V HA 0.696 4.816 4.120 -0.000 0.000 0.316 235 V C -0.195 175.913 176.094 0.023 0.000 1.070 235 V CA -0.531 61.776 62.300 0.012 0.000 0.976 235 V CB 1.818 33.642 31.823 0.002 0.000 1.038 235 V HN 0.709 nan 8.190 nan 0.000 0.446 236 S N 1.985 117.697 115.700 0.019 0.000 2.454 236 S HA 0.529 4.999 4.470 -0.000 0.000 0.306 236 S C 0.539 175.151 174.600 0.019 0.000 1.100 236 S CA -0.565 57.650 58.200 0.024 0.000 1.087 236 S CB 1.159 64.373 63.200 0.024 0.000 1.019 236 S HN 1.099 nan 8.310 nan 0.000 0.480 237 I N 1.564 122.149 120.570 0.025 0.000 3.564 237 I HA 0.294 4.464 4.170 -0.000 0.000 0.294 237 I C 0.438 176.569 176.117 0.023 0.000 1.289 237 I CA -0.327 60.986 61.300 0.022 0.000 1.325 237 I CB -0.386 37.630 38.000 0.025 0.000 1.039 237 I HN 0.395 nan 8.210 nan 0.000 0.474 238 K N 2.286 122.702 120.400 0.027 0.000 2.511 238 K HA -0.013 4.307 4.320 -0.000 0.000 0.280 238 K C 0.966 177.574 176.600 0.012 0.000 1.008 238 K CA 0.127 56.432 56.287 0.029 0.000 1.050 238 K CB 0.779 33.300 32.500 0.035 0.000 0.889 238 K HN 0.207 nan 8.250 nan 0.000 0.484 239 K N 1.682 122.088 120.400 0.009 0.000 2.059 239 K HA -0.189 4.130 4.320 -0.000 0.000 0.212 239 K C 1.671 178.256 176.600 -0.025 0.000 1.050 239 K CA 1.888 58.170 56.287 -0.007 0.000 0.927 239 K CB -0.132 32.363 32.500 -0.008 0.000 0.714 239 K HN 0.851 nan 8.250 nan 0.000 0.447 240 G N -0.615 108.163 108.800 -0.037 0.000 3.141 240 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.218 240 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.218 240 G C 0.750 175.625 174.900 -0.041 0.000 1.170 240 G CA -0.126 44.939 45.100 -0.058 0.000 0.769 240 G HN 0.311 nan 8.290 nan 0.000 0.546 241 Q N -0.879 118.908 119.800 -0.021 0.000 2.214 241 Q HA 0.235 4.575 4.340 -0.000 0.000 0.229 241 Q C -0.011 175.983 176.000 -0.010 0.000 0.835 241 Q CA -0.484 55.311 55.803 -0.014 0.000 0.953 241 Q CB 0.890 29.625 28.738 -0.004 0.000 1.131 241 Q HN 0.306 nan 8.270 nan 0.000 0.501 242 L N 2.136 123.353 121.223 -0.010 0.000 2.433 242 L HA 0.113 4.453 4.340 -0.000 0.000 0.284 242 L C -0.321 176.542 176.870 -0.012 0.000 1.120 242 L CA 0.683 55.519 54.840 -0.007 0.000 0.879 242 L CB 0.153 42.210 42.059 -0.004 0.000 1.232 242 L HN -0.071 nan 8.230 nan 0.000 0.454 243 R N 4.458 124.951 120.500 -0.012 0.000 3.752 243 R HA 0.131 4.471 4.340 -0.000 0.000 0.291 243 R C 0.912 177.201 176.300 -0.018 0.000 1.433 243 R CA -0.465 55.625 56.100 -0.017 0.000 1.518 243 R CB 0.368 30.656 30.300 -0.020 0.000 1.413 243 R HN 0.614 nan 8.270 nan 0.000 0.676 244 L N 1.260 122.474 121.223 -0.015 0.000 1.994 244 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 244 L C 2.138 178.996 176.870 -0.019 0.000 1.071 244 L CA 2.222 57.053 54.840 -0.015 0.000 0.745 244 L CB -0.485 41.568 42.059 -0.010 0.000 0.892 244 L HN 0.451 nan 8.230 nan 0.000 0.431 245 A N -0.859 121.950 122.820 -0.018 0.000 1.902 245 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 245 A C 2.244 179.812 177.584 -0.027 0.000 1.181 245 A CA 1.789 53.814 52.037 -0.020 0.000 0.623 245 A CB -0.718 18.271 19.000 -0.018 0.000 0.818 245 A HN 0.580 nan 8.150 nan 0.000 0.443 246 E N 0.216 120.399 120.200 -0.029 0.000 2.204 246 E HA 0.032 4.382 4.350 -0.000 0.000 0.194 246 E C 1.811 178.385 176.600 -0.044 0.000 0.989 246 E CA 1.369 57.747 56.400 -0.037 0.000 0.824 246 E CB -0.364 29.315 29.700 -0.036 0.000 0.756 246 E HN 0.461 nan 8.360 nan 0.000 0.477 247 A N 0.825 123.622 122.820 -0.038 0.000 1.872 247 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 247 A C 2.057 179.613 177.584 -0.047 0.000 1.187 247 A CA 1.517 53.529 52.037 -0.042 0.000 0.614 247 A CB -0.390 18.590 19.000 -0.033 0.000 0.826 247 A HN 0.197 nan 8.150 nan 0.000 0.442 248 K N -0.369 120.008 120.400 -0.038 0.000 2.113 248 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 248 K C 2.315 178.889 176.600 -0.043 0.000 1.047 248 K CA 1.599 57.864 56.287 -0.037 0.000 0.928 248 K CB -0.185 32.298 32.500 -0.028 0.000 0.716 248 K HN 0.340 nan 8.250 nan 0.000 0.446 249 R N 0.358 120.831 120.500 -0.045 0.000 2.073 249 R HA -0.090 4.249 4.340 -0.000 0.000 0.234 249 R C 2.155 178.414 176.300 -0.069 0.000 1.134 249 R CA 1.252 57.322 56.100 -0.051 0.000 0.952 249 R CB -0.304 29.966 30.300 -0.050 0.000 0.850 249 R HN 0.172 nan 8.270 nan 0.000 0.433 250 I N 0.652 121.173 120.570 -0.082 0.000 2.454 250 I HA -0.189 3.981 4.170 -0.000 0.000 0.254 250 I C 2.370 178.413 176.117 -0.123 0.000 1.156 250 I CA 1.072 62.304 61.300 -0.113 0.000 1.433 250 I CB -0.878 37.055 38.000 -0.112 0.000 1.082 250 I HN -0.028 nan 8.210 nan 0.000 0.432 251 V N 1.489 121.348 119.914 -0.092 0.000 2.270 251 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 251 V C 3.084 179.134 176.094 -0.073 0.000 1.043 251 V CA 2.499 64.748 62.300 -0.086 0.000 1.014 251 V CB -1.216 30.569 31.823 -0.063 0.000 0.645 251 V HN 0.493 nan 8.190 nan 0.000 0.447 252 K N -0.068 120.299 120.400 -0.056 0.000 2.063 252 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 252 K C 2.089 178.668 176.600 -0.035 0.000 1.048 252 K CA 2.164 58.428 56.287 -0.037 0.000 0.928 252 K CB -1.098 31.384 32.500 -0.029 0.000 0.713 252 K HN 0.365 nan 8.250 nan 0.000 0.442 253 L N 0.378 121.565 121.223 -0.060 0.000 1.989 253 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 253 L C 2.568 179.394 176.870 -0.074 0.000 1.071 253 L CA 1.650 56.449 54.840 -0.068 0.000 0.749 253 L CB -0.306 41.670 42.059 -0.140 0.000 0.890 253 L HN 0.446 nan 8.230 nan 0.000 0.431 254 L N -0.766 120.367 121.223 -0.150 0.000 2.012 254 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 254 L C 2.609 179.436 176.870 -0.073 0.000 1.073 254 L CA 1.750 56.472 54.840 -0.198 0.000 0.748 254 L CB -0.531 41.339 42.059 -0.317 0.000 0.891 254 L HN 0.248 nan 8.230 nan 0.000 0.431 255 K N 0.168 120.543 120.400 -0.042 0.000 2.057 255 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 255 K C 2.495 179.105 176.600 0.015 0.000 1.049 255 K CA 1.849 58.133 56.287 -0.006 0.000 0.931 255 K CB -0.322 32.173 32.500 -0.008 0.000 0.714 255 K HN 0.268 nan 8.250 nan 0.000 0.440 256 K N 0.868 121.290 120.400 0.037 0.000 2.281 256 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 256 K C 1.171 177.790 176.600 0.030 0.000 1.046 256 K CA 1.808 58.124 56.287 0.048 0.000 0.938 256 K CB -0.782 31.774 32.500 0.093 0.000 0.737 256 K HN 0.342 nan 8.250 nan 0.000 0.458 257 H N -1.799 117.236 119.070 -0.059 0.000 2.507 257 H HA 0.387 4.942 4.556 -0.000 0.000 0.294 257 H C 1.526 176.831 175.328 -0.039 0.000 1.064 257 H CA 0.290 56.306 56.048 -0.052 0.000 1.138 257 H CB 0.481 30.200 29.762 -0.071 0.000 1.515 257 H HN 0.585 nan 8.280 nan 0.000 0.547 258 G N 0.398 109.219 108.800 0.035 0.000 2.268 258 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.240 258 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.240 258 G C 0.670 175.595 174.900 0.042 0.000 1.010 258 G CA -0.142 44.973 45.100 0.026 0.000 0.618 258 G HN 0.322 nan 8.290 nan 0.000 0.516 259 R N 1.697 122.223 120.500 0.043 0.000 2.694 259 R HA 0.543 4.883 4.340 -0.000 0.000 0.268 259 R C 0.633 176.977 176.300 0.072 0.000 1.061 259 R CA 0.105 56.250 56.100 0.074 0.000 1.133 259 R CB 0.342 30.655 30.300 0.022 0.000 1.020 259 R HN 0.511 nan 8.270 nan 0.000 0.475 260 E N 0.510 120.788 120.200 0.130 0.000 2.331 260 E HA 0.472 4.822 4.350 -0.000 0.000 0.272 260 E C -0.898 175.787 176.600 0.141 0.000 1.036 260 E CA -0.363 56.108 56.400 0.119 0.000 0.864 260 E CB 1.452 31.230 29.700 0.130 0.000 1.035 260 E HN 0.580 nan 8.360 nan 0.000 0.408 261 A N 2.923 125.786 122.820 0.071 0.000 2.488 261 A HA 0.614 4.934 4.320 -0.000 0.000 0.298 261 A C -1.023 176.539 177.584 -0.037 0.000 1.044 261 A CA -0.712 51.334 52.037 0.015 0.000 0.693 261 A CB 1.651 20.623 19.000 -0.047 0.000 1.272 261 A HN 0.492 nan 8.150 nan 0.000 0.402 262 R N 1.482 121.885 120.500 -0.161 0.000 2.621 262 R HA 0.669 5.009 4.340 -0.000 0.000 0.292 262 R C -1.876 174.286 176.300 -0.229 0.000 0.969 262 R CA -0.576 55.414 56.100 -0.183 0.000 0.887 262 R CB 1.273 31.453 30.300 -0.200 0.000 1.180 262 R HN 0.770 nan 8.270 nan 0.000 0.450 263 L N 5.513 126.658 121.223 -0.129 0.000 2.281 263 L HA 0.535 4.875 4.340 -0.000 0.000 0.285 263 L C -0.875 175.939 176.870 -0.094 0.000 1.074 263 L CA -0.176 54.604 54.840 -0.100 0.000 0.817 263 L CB 0.507 42.532 42.059 -0.057 0.000 1.168 263 L HN 0.662 nan 8.230 nan 0.000 0.434 264 I N 5.452 125.971 120.570 -0.086 0.000 2.378 264 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 264 I C -0.665 175.456 176.117 0.006 0.000 0.992 264 I CA -0.830 60.442 61.300 -0.046 0.000 1.154 264 I CB 1.868 39.843 38.000 -0.042 0.000 1.315 264 I HN 0.196 nan 8.210 nan 0.000 0.448 265 V N 7.349 127.278 119.914 0.025 0.000 2.350 265 V HA 0.472 4.592 4.120 -0.000 0.000 0.276 265 V C 0.223 176.348 176.094 0.050 0.000 1.028 265 V CA -0.246 62.074 62.300 0.033 0.000 0.860 265 V CB 1.078 32.917 31.823 0.027 0.000 0.990 265 V HN 0.685 nan 8.190 nan 0.000 0.453 266 M N 2.959 122.589 119.600 0.049 0.000 2.819 266 M HA 0.558 5.038 4.480 -0.000 0.000 0.300 266 M C 0.598 176.924 176.300 0.044 0.000 1.237 266 M CA -0.790 54.541 55.300 0.052 0.000 0.813 266 M CB 1.476 34.112 32.600 0.060 0.000 1.755 266 M HN 0.439 nan 8.290 nan 0.000 0.484 267 N N 0.353 119.079 118.700 0.043 0.000 2.429 267 N HA 0.074 4.814 4.740 -0.000 0.000 0.220 267 N C -0.632 174.903 175.510 0.042 0.000 1.024 267 N CA 0.743 53.819 53.050 0.043 0.000 1.105 267 N CB 0.288 38.803 38.487 0.047 0.000 1.376 267 N HN 0.573 nan 8.380 nan 0.000 0.565 268 D N 1.044 121.467 120.400 0.038 0.000 2.348 268 D HA 0.111 4.751 4.640 -0.000 0.000 0.253 268 D C -0.580 175.740 176.300 0.034 0.000 1.161 268 D CA -0.023 53.993 54.000 0.027 0.000 0.876 268 D CB 1.431 42.240 40.800 0.017 0.000 1.160 268 D HN -0.039 nan 8.370 nan 0.000 0.459 269 V N 5.349 125.294 119.914 0.052 0.000 2.385 269 V HA 0.248 4.368 4.120 -0.000 0.000 0.269 269 V C 0.547 176.725 176.094 0.139 0.000 1.043 269 V CA -0.409 61.958 62.300 0.112 0.000 0.906 269 V CB 0.346 32.261 31.823 0.153 0.000 0.995 269 V HN 0.596 nan 8.190 nan 0.000 0.467 270 N N 3.620 122.345 118.700 0.042 0.000 2.484 270 N HA 0.145 4.885 4.740 -0.000 0.000 0.269 270 N C 0.232 175.456 175.510 -0.478 0.000 1.237 270 N CA -0.715 52.264 53.050 -0.119 0.000 0.838 270 N CB 1.731 40.165 38.487 -0.087 0.000 1.593 270 N HN 0.295 nan 8.380 nan 0.000 0.485 271 Y N 1.368 120.990 120.300 -1.129 0.000 2.145 271 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 271 Y C 2.652 178.227 175.900 -0.541 0.000 1.145 271 Y CA 2.455 59.813 58.100 -1.237 0.000 1.148 271 Y CB -0.546 37.054 38.460 -1.433 0.000 0.981 271 Y HN 0.915 nan 8.280 nan 0.000 0.507 272 H N 0.432 119.262 119.070 -0.401 0.000 2.357 272 H HA -0.200 4.356 4.556 -0.000 0.000 0.296 272 H C 1.910 177.022 175.328 -0.361 0.000 1.108 272 H CA 2.547 58.408 56.048 -0.312 0.000 1.273 272 H CB -0.152 29.508 29.762 -0.170 0.000 1.367 272 H HN 0.355 nan 8.280 nan 0.000 0.498 273 K N -0.258 119.919 120.400 -0.371 0.000 2.280 273 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 273 K C 1.710 178.055 176.600 -0.425 0.000 1.047 273 K CA 1.256 57.331 56.287 -0.355 0.000 0.942 273 K CB 0.161 32.559 32.500 -0.170 0.000 0.739 273 K HN 0.372 nan 8.250 nan 0.000 0.457 274 L N 0.343 121.261 121.223 -0.509 0.000 2.585 274 L HA 0.057 4.397 4.340 -0.000 0.000 0.226 274 L C 1.653 178.253 176.870 -0.450 0.000 1.113 274 L CA 0.083 54.715 54.840 -0.346 0.000 0.876 274 L CB -0.118 41.721 42.059 -0.368 0.000 1.072 274 L HN 0.130 nan 8.230 nan 0.000 0.468 275 E N 1.188 120.971 120.200 -0.695 0.000 2.147 275 E HA -0.217 4.132 4.350 -0.000 0.000 0.199 275 E C 2.088 178.513 176.600 -0.292 0.000 1.005 275 E CA 1.461 57.548 56.400 -0.520 0.000 0.810 275 E CB -0.154 29.280 29.700 -0.443 0.000 0.736 275 E HN 0.582 nan 8.360 nan 0.000 0.460 276 G N 0.100 108.668 108.800 -0.387 0.000 2.744 276 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.211 276 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.211 276 G C 0.429 175.174 174.900 -0.258 0.000 1.143 276 G CA -0.306 44.598 45.100 -0.327 0.000 0.788 276 G HN 0.020 nan 8.290 nan 0.000 0.534 277 F N 0.455 120.334 119.950 -0.118 0.000 2.406 277 F HA 0.251 4.778 4.527 -0.000 0.000 0.327 277 F C -0.673 174.948 175.800 -0.298 0.000 1.153 277 F CA -2.246 55.635 58.000 -0.198 0.000 1.218 277 F CB 1.558 40.551 39.000 -0.012 0.000 1.215 277 F HN -0.097 nan 8.300 nan 0.000 0.570 278 P HA -0.021 nan 4.420 nan 0.000 0.245 278 P C -0.355 176.749 177.300 -0.327 0.000 1.206 278 P CA 0.521 63.416 63.100 -0.343 0.000 0.781 278 P CB -0.077 31.387 31.700 -0.393 0.000 0.994 279 F N 1.098 121.042 119.950 -0.010 0.000 2.518 279 F HA 0.115 4.642 4.527 -0.000 0.000 0.359 279 F C 1.704 177.358 175.800 -0.244 0.000 1.118 279 F CA 0.022 57.890 58.000 -0.221 0.000 1.287 279 F CB 0.016 38.729 39.000 -0.479 0.000 1.132 279 F HN -0.152 nan 8.300 nan 0.000 0.587 280 E N 0.989 121.108 120.200 -0.135 0.000 2.452 280 E HA 0.442 4.792 4.350 -0.000 0.000 0.197 280 E C 0.059 176.512 176.600 -0.246 0.000 1.022 280 E CA 0.155 56.472 56.400 -0.138 0.000 0.890 280 E CB 0.473 30.096 29.700 -0.127 0.000 0.918 280 E HN 0.596 nan 8.360 nan 0.000 0.496 281 A N 0.302 122.800 122.820 -0.537 0.000 2.612 281 A HA 0.634 4.954 4.320 -0.000 0.000 0.293 281 A C -1.984 175.197 177.584 -0.672 0.000 1.075 281 A CA -0.682 51.038 52.037 -0.528 0.000 0.680 281 A CB 0.857 19.464 19.000 -0.654 0.000 1.279 281 A HN 0.105 nan 8.150 nan 0.000 0.411 282 Y N -0.525 119.761 120.300 -0.024 0.000 2.499 282 Y HA 0.597 5.147 4.550 0.000 0.000 0.347 282 Y C -0.187 175.748 175.900 0.058 0.000 0.987 282 Y CA -0.794 57.346 58.100 0.066 0.000 1.044 282 Y CB 2.621 41.205 38.460 0.207 0.000 1.245 282 Y HN 0.447 nan 8.280 nan 0.000 0.461 283 V N 3.563 123.610 119.914 0.223 0.000 2.407 283 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 283 V C -0.751 175.364 176.094 0.034 0.000 1.018 283 V CA -0.919 61.436 62.300 0.091 0.000 0.842 283 V CB 1.341 33.200 31.823 0.060 0.000 0.996 283 V HN 0.513 nan 8.190 nan 0.000 0.426 284 V N 5.937 125.823 119.914 -0.047 0.000 2.385 284 V HA 0.280 4.400 4.120 -0.000 0.000 0.269 284 V C 0.157 176.216 176.094 -0.058 0.000 1.043 284 V CA -0.315 61.948 62.300 -0.060 0.000 0.906 284 V CB 1.614 33.353 31.823 -0.141 0.000 0.995 284 V HN 0.642 nan 8.190 nan 0.000 0.467 285 V N 5.480 125.373 119.914 -0.034 0.000 2.204 285 V HA 0.758 4.878 4.120 -0.000 0.000 0.264 285 V C 0.503 176.582 176.094 -0.025 0.000 1.106 285 V CA 0.730 63.008 62.300 -0.038 0.000 0.947 285 V CB -0.044 31.757 31.823 -0.036 0.000 1.164 285 V HN 1.037 nan 8.190 nan 0.000 0.461 286 A N 1.421 124.225 122.820 -0.026 0.000 1.729 286 A HA 0.386 4.706 4.320 -0.000 0.000 0.168 286 A C 0.030 177.607 177.584 -0.012 0.000 1.446 286 A CA 0.227 52.256 52.037 -0.014 0.000 2.617 286 A CB 0.440 19.437 19.000 -0.005 0.000 2.901 286 A HN 0.513 nan 8.150 nan 0.000 1.227 287 C N 2.900 122.193 119.300 -0.012 0.000 2.246 287 C HA 0.616 5.076 4.460 -0.000 0.000 0.329 287 C C -1.270 173.714 174.990 -0.010 0.000 1.221 287 C CA -1.458 57.558 59.018 -0.003 0.000 1.697 287 C CB 0.563 28.296 27.740 -0.012 0.000 2.312 287 C HN 0.476 nan 8.230 nan 0.000 0.509 288 P HA -0.109 nan 4.420 nan 0.000 0.223 288 P C 1.648 178.978 177.300 0.049 0.000 1.144 288 P CA 1.653 64.754 63.100 0.002 0.000 0.783 288 P CB -0.043 31.660 31.700 0.005 0.000 0.771 289 R N 0.441 120.963 120.500 0.037 0.000 2.152 289 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 289 R C 2.347 178.584 176.300 -0.106 0.000 1.117 289 R CA 1.780 57.811 56.100 -0.114 0.000 0.981 289 R CB -2.091 28.048 30.300 -0.268 0.000 0.870 289 R HN 0.178 nan 8.270 nan 0.000 0.451 290 V N 0.953 120.816 119.914 -0.085 0.000 2.237 290 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 290 V C -0.457 175.529 176.094 -0.180 0.000 1.046 290 V CA 2.284 64.529 62.300 -0.092 0.000 1.007 290 V CB -0.668 31.116 31.823 -0.065 0.000 0.638 290 V HN 0.458 nan 8.190 nan 0.000 0.445 291 P HA 0.011 nan 4.420 nan 0.000 0.219 291 P C 1.794 179.048 177.300 -0.077 0.000 1.154 291 P CA 1.104 64.035 63.100 -0.283 0.000 0.826 291 P CB 0.006 31.544 31.700 -0.269 0.000 0.795 292 L N -1.019 120.231 121.223 0.045 0.000 2.418 292 L HA 0.029 4.368 4.340 -0.000 0.000 0.218 292 L C 1.103 178.186 176.870 0.355 0.000 1.125 292 L CA 1.130 56.125 54.840 0.259 0.000 0.835 292 L CB -0.371 41.906 42.059 0.364 0.000 0.953 292 L HN -0.075 nan 8.230 nan 0.000 0.454 293 D N -0.731 119.787 120.400 0.197 0.000 2.623 293 D HA 0.033 4.673 4.640 -0.000 0.000 0.252 293 D C -0.168 176.282 176.300 0.250 0.000 1.294 293 D CA -0.249 53.871 54.000 0.201 0.000 0.824 293 D CB 0.187 40.942 40.800 -0.074 0.000 1.070 293 D HN -0.018 nan 8.370 nan 0.000 0.487 294 D N -0.442 120.076 120.400 0.197 0.000 2.401 294 D HA -0.060 4.580 4.640 -0.000 0.000 0.254 294 D C 0.822 177.338 176.300 0.360 0.000 1.192 294 D CA 0.294 54.441 54.000 0.244 0.000 0.885 294 D CB 0.449 41.342 40.800 0.156 0.000 1.147 294 D HN 0.255 nan 8.370 nan 0.000 0.478 295 Y N 2.150 122.499 120.300 0.080 0.000 2.457 295 Y HA 0.121 4.671 4.550 0.000 0.000 0.292 295 Y C 1.984 177.920 175.900 0.059 0.000 1.125 295 Y CA 0.127 58.264 58.100 0.062 0.000 1.254 295 Y CB 0.704 39.192 38.460 0.046 0.000 1.012 295 Y HN 0.666 nan 8.280 nan 0.000 0.555 296 G N -1.819 107.119 108.800 0.231 0.000 3.784 296 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.220 296 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.220 296 G C 0.880 175.839 174.900 0.098 0.000 0.895 296 G CA -0.015 45.167 45.100 0.137 0.000 0.939 296 G HN 0.270 nan 8.290 nan 0.000 0.708 297 A N -0.216 122.680 122.820 0.127 0.000 2.014 297 A HA 0.311 4.631 4.320 -0.000 0.000 0.218 297 A C 0.807 178.300 177.584 -0.152 0.000 1.163 297 A CA 0.636 52.681 52.037 0.013 0.000 0.652 297 A CB -0.359 18.646 19.000 0.008 0.000 0.808 297 A HN 0.432 nan 8.150 nan 0.000 0.449 298 W N 0.562 121.754 121.300 -0.179 0.000 2.388 298 W HA 0.445 5.105 4.660 -0.000 0.000 0.308 298 W C 0.862 177.074 176.519 -0.512 0.000 1.263 298 W CA -0.657 56.441 57.345 -0.412 0.000 1.286 298 W CB 0.596 29.965 29.460 -0.153 0.000 1.294 298 W HN 0.067 nan 8.180 nan 0.000 0.493 299 R N 2.114 122.094 120.500 -0.868 0.000 2.300 299 R HA 0.158 4.498 4.340 -0.000 0.000 0.199 299 R C 0.072 176.278 176.300 -0.157 0.000 0.920 299 R CA 0.232 56.080 56.100 -0.421 0.000 1.046 299 R CB -0.013 30.070 30.300 -0.362 0.000 0.984 299 R HN 0.375 nan 8.270 nan 0.000 0.493 300 K N 0.663 121.024 120.400 -0.066 0.000 2.340 300 K HA 0.407 4.727 4.320 -0.000 0.000 0.244 300 K C -2.682 174.062 176.600 0.240 0.000 0.973 300 K CA -2.177 54.232 56.287 0.204 0.000 0.828 300 K CB 1.732 34.509 32.500 0.461 0.000 1.226 300 K HN -0.266 nan 8.250 nan 0.000 0.437 301 P HA -0.025 nan 4.420 nan 0.000 0.266 301 P C -1.159 176.211 177.300 0.118 0.000 1.215 301 P CA -0.181 62.972 63.100 0.090 0.000 0.763 301 P CB 0.577 32.295 31.700 0.029 0.000 0.806 302 V N 6.168 126.095 119.914 0.022 0.000 2.487 302 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 302 V C -0.936 175.070 176.094 -0.147 0.000 1.028 302 V CA -0.685 61.550 62.300 -0.108 0.000 0.860 302 V CB 0.952 32.438 31.823 -0.561 0.000 0.991 302 V HN 0.310 nan 8.190 nan 0.000 0.427 303 L N 5.093 126.264 121.223 -0.087 0.000 2.323 303 L HA 0.676 5.016 4.340 -0.000 0.000 0.265 303 L C 0.403 177.206 176.870 -0.112 0.000 1.012 303 L CA -0.726 54.063 54.840 -0.084 0.000 0.820 303 L CB 2.649 44.697 42.059 -0.019 0.000 1.334 303 L HN 0.758 nan 8.230 nan 0.000 0.427 304 T N -2.696 111.777 114.554 -0.134 0.000 2.849 304 T HA 0.285 4.635 4.350 -0.000 0.000 0.284 304 T C -2.093 172.520 174.700 -0.145 0.000 1.004 304 T CA -1.636 60.375 62.100 -0.148 0.000 1.021 304 T CB 1.469 70.220 68.868 -0.194 0.000 1.013 304 T HN 0.299 nan 8.240 nan 0.000 0.527 305 P HA -0.072 nan 4.420 nan 0.000 0.215 305 P C 1.655 178.852 177.300 -0.172 0.000 1.153 305 P CA 1.011 64.030 63.100 -0.135 0.000 0.853 305 P CB 0.061 31.694 31.700 -0.111 0.000 0.788 306 K N 0.213 120.489 120.400 -0.205 0.000 2.074 306 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 306 K C 1.876 178.295 176.600 -0.302 0.000 1.048 306 K CA 1.594 57.724 56.287 -0.262 0.000 0.926 306 K CB -0.770 31.520 32.500 -0.351 0.000 0.713 306 K HN 0.385 nan 8.250 nan 0.000 0.444 307 E N 0.489 120.505 120.200 -0.306 0.000 2.274 307 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 307 E C 2.013 178.494 176.600 -0.198 0.000 0.996 307 E CA 0.352 56.581 56.400 -0.286 0.000 0.840 307 E CB 0.079 29.640 29.700 -0.231 0.000 0.772 307 E HN -0.006 nan 8.360 nan 0.000 0.491 308 V N 1.531 121.341 119.914 -0.175 0.000 2.307 308 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 308 V C 1.957 177.934 176.094 -0.195 0.000 1.045 308 V CA 1.860 64.057 62.300 -0.172 0.000 1.024 308 V CB -0.390 31.316 31.823 -0.195 0.000 0.651 308 V HN 0.223 nan 8.190 nan 0.000 0.449 309 E N 0.116 120.199 120.200 -0.196 0.000 2.097 309 E HA -0.232 4.117 4.350 -0.000 0.000 0.196 309 E C 2.122 178.631 176.600 -0.152 0.000 1.000 309 E CA 1.689 57.977 56.400 -0.186 0.000 0.804 309 E CB -0.268 29.335 29.700 -0.161 0.000 0.740 309 E HN 0.564 nan 8.360 nan 0.000 0.454 310 I N 0.684 121.162 120.570 -0.153 0.000 2.226 310 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 310 I C 2.469 178.559 176.117 -0.045 0.000 1.100 310 I CA 0.575 61.813 61.300 -0.103 0.000 1.374 310 I CB -0.234 37.642 38.000 -0.207 0.000 1.057 310 I HN 0.158 nan 8.210 nan 0.000 0.413 311 L N 1.175 122.354 121.223 -0.072 0.000 2.017 311 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 311 L C 2.040 178.892 176.870 -0.028 0.000 1.073 311 L CA 1.872 56.700 54.840 -0.020 0.000 0.745 311 L CB -0.564 41.484 42.059 -0.019 0.000 0.894 311 L HN 0.153 nan 8.230 nan 0.000 0.432 312 L N 0.280 121.434 121.223 -0.114 0.000 2.675 312 L HA 0.181 4.521 4.340 -0.000 0.000 0.238 312 L C 1.324 178.155 176.870 -0.064 0.000 1.155 312 L CA 0.437 55.188 54.840 -0.147 0.000 0.881 312 L CB -1.356 40.436 42.059 -0.446 0.000 1.008 312 L HN 0.578 nan 8.230 nan 0.000 0.443 313 G N 0.405 109.194 108.800 -0.019 0.000 2.246 313 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.273 313 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.273 313 G C 0.375 175.280 174.900 0.009 0.000 1.055 313 G CA -0.001 45.115 45.100 0.026 0.000 0.851 313 G HN 0.225 nan 8.290 nan 0.000 0.500 314 L N -1.035 120.163 121.223 -0.042 0.000 2.664 314 L HA 0.451 4.791 4.340 -0.000 0.000 0.233 314 L C 1.638 178.490 176.870 -0.030 0.000 1.113 314 L CA 0.680 55.493 54.840 -0.044 0.000 0.896 314 L CB -0.002 41.993 42.059 -0.107 0.000 1.163 314 L HN 0.384 nan 8.230 nan 0.000 0.497 315 R N -0.799 119.687 120.500 -0.023 0.000 2.854 315 R HA 0.299 4.639 4.340 -0.000 0.000 0.271 315 R C 0.468 176.802 176.300 0.056 0.000 0.994 315 R CA -0.341 55.755 56.100 -0.007 0.000 0.945 315 R CB 2.266 32.531 30.300 -0.058 0.000 1.194 315 R HN -0.086 nan 8.270 nan 0.000 0.476 316 E N 0.657 120.907 120.200 0.082 0.000 2.399 316 E HA 0.065 4.415 4.350 -0.000 0.000 0.205 316 E C -0.693 176.043 176.600 0.227 0.000 0.906 316 E CA 0.374 56.862 56.400 0.146 0.000 0.998 316 E CB 0.825 30.583 29.700 0.097 0.000 1.002 316 E HN 0.497 nan 8.360 nan 0.000 0.501 317 E N -0.084 120.218 120.200 0.170 0.000 2.266 317 E HA 0.176 4.526 4.350 -0.000 0.000 0.268 317 E C -1.572 175.123 176.600 0.158 0.000 0.879 317 E CA -0.842 55.689 56.400 0.220 0.000 0.762 317 E CB 1.693 31.487 29.700 0.157 0.000 1.199 317 E HN 0.063 nan 8.360 nan 0.000 0.422 318 Y N 1.960 122.324 120.300 0.106 0.000 2.610 318 Y HA -0.020 4.530 4.550 -0.000 0.000 0.332 318 Y C -0.041 175.873 175.900 0.023 0.000 1.201 318 Y CA 0.960 59.045 58.100 -0.025 0.000 1.465 318 Y CB 0.517 38.956 38.460 -0.035 0.000 1.283 318 Y HN 0.442 nan 8.280 nan 0.000 0.563 319 E N 5.570 125.483 120.200 -0.479 0.000 2.272 319 E HA 0.161 4.511 4.350 -0.000 0.000 0.269 319 E C -1.583 174.856 176.600 -0.269 0.000 0.877 319 E CA -1.064 55.229 56.400 -0.178 0.000 0.755 319 E CB 1.807 31.440 29.700 -0.112 0.000 1.192 319 E HN 0.561 nan 8.360 nan 0.000 0.422 320 F N 2.018 121.968 119.950 -0.001 0.000 2.484 320 F HA 0.036 4.563 4.527 -0.000 0.000 0.360 320 F C 0.483 176.292 175.800 0.015 0.000 1.101 320 F CA 0.093 58.148 58.000 0.091 0.000 1.251 320 F CB 0.618 39.696 39.000 0.130 0.000 1.132 320 F HN 0.352 nan 8.300 nan 0.000 0.570 321 D N 5.099 125.358 120.400 -0.234 0.000 2.339 321 D HA 0.166 4.806 4.640 -0.000 0.000 0.241 321 D C -0.961 175.432 176.300 0.155 0.000 1.183 321 D CA -0.008 53.944 54.000 -0.080 0.000 0.859 321 D CB 0.404 41.087 40.800 -0.196 0.000 1.067 321 D HN 0.547 nan 8.370 nan 0.000 0.484 322 E N 2.726 123.051 120.200 0.208 0.000 2.207 322 E HA 0.411 4.761 4.350 -0.000 0.000 0.270 322 E C -0.240 176.423 176.600 0.105 0.000 0.927 322 E CA -0.947 55.593 56.400 0.232 0.000 0.799 322 E CB 2.058 31.899 29.700 0.236 0.000 1.172 322 E HN 0.458 nan 8.360 nan 0.000 0.404 323 I N 3.777 124.395 120.570 0.079 0.000 2.301 323 I HA 0.186 4.356 4.170 -0.000 0.000 0.292 323 I C -0.340 175.786 176.117 0.014 0.000 1.046 323 I CA -0.194 61.123 61.300 0.028 0.000 1.282 323 I CB 0.134 38.139 38.000 0.009 0.000 1.409 323 I HN 0.254 nan 8.210 nan 0.000 0.484 324 L N 5.672 126.900 121.223 0.009 0.000 2.331 324 L HA 0.693 5.033 4.340 -0.000 0.000 0.275 324 L C 0.724 177.583 176.870 -0.017 0.000 1.022 324 L CA -0.494 54.347 54.840 0.002 0.000 0.812 324 L CB 1.738 43.806 42.059 0.015 0.000 1.257 324 L HN 0.631 nan 8.230 nan 0.000 0.435 325 G N 0.449 109.233 108.800 -0.027 0.000 2.753 325 G HA2 0.651 4.611 3.960 -0.000 0.000 0.285 325 G HA3 0.651 4.611 3.960 -0.000 0.000 0.285 325 G C -0.298 174.588 174.900 -0.024 0.000 1.344 325 G CA -0.273 44.804 45.100 -0.037 0.000 1.050 325 G HN 0.713 nan 8.290 nan 0.000 0.532 326 G N -1.218 107.567 108.800 -0.025 0.000 2.583 326 G HA2 0.615 4.575 3.960 -0.000 0.000 0.280 326 G HA3 0.615 4.575 3.960 -0.000 0.000 0.280 326 G C -2.710 172.182 174.900 -0.013 0.000 1.376 326 G CA -1.192 43.900 45.100 -0.014 0.000 1.043 326 G HN 0.482 nan 8.290 nan 0.000 0.538 327 P HA 0.176 nan 4.420 nan 0.000 0.268 327 P C -0.456 176.841 177.300 -0.005 0.000 1.204 327 P CA 0.052 63.151 63.100 -0.002 0.000 0.768 327 P CB 0.592 32.293 31.700 0.003 0.000 0.842 328 R N 3.062 123.558 120.500 -0.006 0.000 2.255 328 R HA 0.149 4.488 4.340 -0.000 0.000 0.326 328 R C 0.912 177.213 176.300 0.001 0.000 0.986 328 R CA -0.289 55.806 56.100 -0.008 0.000 0.847 328 R CB 0.546 30.833 30.300 -0.021 0.000 1.111 328 R HN 0.472 nan 8.270 nan 0.000 0.452 329 E N 1.284 121.487 120.200 0.004 0.000 2.112 329 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 329 E C 0.357 176.961 176.600 0.006 0.000 0.979 329 E CA 0.974 57.377 56.400 0.006 0.000 0.814 329 E CB 0.291 29.994 29.700 0.006 0.000 0.762 329 E HN 0.656 nan 8.360 nan 0.000 0.460 330 S N -0.065 115.635 115.700 0.001 0.000 2.811 330 S HA 0.422 4.892 4.470 -0.000 0.000 0.311 330 S C -1.110 173.483 174.600 -0.012 0.000 1.152 330 S CA -1.105 57.094 58.200 -0.001 0.000 0.864 330 S CB 2.191 65.386 63.200 -0.008 0.000 1.226 330 S HN -0.201 nan 8.310 nan 0.000 0.541 331 D N 0.837 121.231 120.400 -0.010 0.000 2.269 331 D HA 0.510 5.150 4.640 -0.000 0.000 0.244 331 D C -0.531 175.725 176.300 -0.074 0.000 0.992 331 D CA -0.465 53.516 54.000 -0.031 0.000 0.894 331 D CB 1.126 41.956 40.800 0.051 0.000 1.248 331 D HN 0.462 nan 8.370 nan 0.000 0.468 332 E N 1.355 121.429 120.200 -0.211 0.000 2.373 332 E HA 0.256 4.606 4.350 -0.000 0.000 0.263 332 E C -1.967 174.647 176.600 0.024 0.000 1.073 332 E CA -1.483 54.809 56.400 -0.181 0.000 0.894 332 E CB 0.185 29.591 29.700 -0.489 0.000 1.008 332 E HN 0.212 nan 8.360 nan 0.000 0.420 333 P HA 0.141 nan 4.420 nan 0.000 0.274 333 P C -0.496 176.883 177.300 0.131 0.000 1.246 333 P CA -0.220 62.921 63.100 0.067 0.000 0.795 333 P CB 0.319 32.078 31.700 0.097 0.000 1.006 334 F N 0.640 120.711 119.950 0.201 0.000 2.541 334 F HA 0.560 5.087 4.527 -0.000 0.000 0.351 334 F C 1.433 177.218 175.800 -0.024 0.000 1.209 334 F CA 0.599 58.587 58.000 -0.019 0.000 1.277 334 F CB -0.169 38.604 39.000 -0.377 0.000 1.632 334 F HN 0.543 nan 8.300 nan 0.000 0.619 335 G N 1.281 110.323 108.800 0.402 0.000 2.345 335 G HA2 0.219 4.179 3.960 -0.000 0.000 0.285 335 G HA3 0.219 4.179 3.960 -0.000 0.000 0.285 335 G C -0.957 174.136 174.900 0.321 0.000 1.297 335 G CA -0.950 44.340 45.100 0.318 0.000 0.875 335 G HN 0.501 nan 8.290 nan 0.000 0.506 336 I N -0.391 120.311 120.570 0.220 0.000 2.836 336 I HA 0.626 4.796 4.170 -0.000 0.000 0.285 336 I C 0.455 176.682 176.117 0.184 0.000 1.174 336 I CA 0.173 61.597 61.300 0.206 0.000 1.405 336 I CB 1.326 39.413 38.000 0.145 0.000 1.385 336 I HN 0.846 nan 8.210 nan 0.000 0.594 337 S N 6.438 122.272 115.700 0.223 0.000 2.634 337 S HA 0.775 5.245 4.470 -0.000 0.000 0.296 337 S C -0.707 173.997 174.600 0.173 0.000 1.104 337 S CA -0.872 57.415 58.200 0.145 0.000 0.920 337 S CB 2.222 65.529 63.200 0.179 0.000 1.111 337 S HN 0.850 nan 8.310 nan 0.000 0.493 338 I N 1.237 121.786 120.570 -0.035 0.000 2.569 338 I HA 0.559 4.729 4.170 -0.000 0.000 0.290 338 I C -1.424 174.542 176.117 -0.251 0.000 1.088 338 I CA -0.413 60.890 61.300 0.005 0.000 1.047 338 I CB 1.554 39.550 38.000 -0.007 0.000 1.237 338 I HN 0.824 nan 8.210 nan 0.000 0.421 339 H N 4.429 123.522 119.070 0.038 0.000 2.895 339 H HA 0.710 5.266 4.556 -0.000 0.000 0.373 339 H C -1.112 174.232 175.328 0.026 0.000 1.174 339 H CA -0.731 55.284 56.048 -0.056 0.000 1.144 339 H CB 2.320 31.974 29.762 -0.180 0.000 1.793 339 H HN 0.679 nan 8.280 nan 0.000 0.551 340 S N -0.093 115.678 115.700 0.119 0.000 2.625 340 S HA 0.472 4.942 4.470 -0.000 0.000 0.271 340 S C -0.189 174.463 174.600 0.087 0.000 1.161 340 S CA -0.613 57.647 58.200 0.099 0.000 0.820 340 S CB 2.537 65.767 63.200 0.049 0.000 1.137 340 S HN 0.580 nan 8.310 nan 0.000 0.470 341 T N 0.301 114.899 114.554 0.074 0.000 3.361 341 T HA 0.538 4.888 4.350 -0.000 0.000 0.241 341 T C 0.983 175.705 174.700 0.037 0.000 0.998 341 T CA 0.863 62.998 62.100 0.057 0.000 1.215 341 T CB -0.387 68.518 68.868 0.062 0.000 1.196 341 T HN 1.019 nan 8.240 nan 0.000 0.376 342 R N 0.000 120.522 120.500 0.036 0.000 2.786 342 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 342 R CA 0.000 56.115 56.100 0.025 0.000 0.921 342 R CB 0.000 30.313 30.300 0.021 0.000 0.687 342 R HN 0.000 nan 8.270 nan 0.000 0.535