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 3ld8_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LAVSAGEKVT MScRSSQSLY YSGIKKNLLA WYQLKPGQSP DATA SEQUENCE KLLIYYASTL FTGVPDRFTG SGSGTDYTLT ITSVQAEDMG QYFcQQGISN DATA SEQUENCE PYTFGAGTKL EIKRADAKPT VSIFPPSSEQ LGTGSATLVc FVNNFYPKDI DATA SEQUENCE NVKWKVDGSE KRDGVLQSVT DQDSKDSTYS LSSTLSLTKA DYERHNLYTc DATA SEQUENCE EVTHKTSTAA IVKTLNR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.285 176.300 -0.024 0.000 2.045 1 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 1 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 2 I N 1.201 121.754 120.570 -0.029 0.000 2.692 2 I HA 0.189 4.362 4.170 0.004 0.000 0.284 2 I C 0.104 176.223 176.117 0.004 0.000 1.159 2 I CA -0.047 61.249 61.300 -0.006 0.000 1.423 2 I CB 0.834 38.831 38.000 -0.005 0.000 1.380 2 I HN 0.167 nan 8.210 nan 0.000 0.580 3 V N 7.012 126.938 119.914 0.019 0.000 2.384 3 V HA 0.397 4.519 4.120 0.004 0.000 0.287 3 V C 0.009 176.125 176.094 0.038 0.000 1.020 3 V CA -0.750 61.567 62.300 0.029 0.000 0.850 3 V CB 1.352 33.193 31.823 0.030 0.000 0.987 3 V HN 0.491 nan 8.190 nan 0.000 0.436 4 M N 3.675 123.300 119.600 0.043 0.000 2.113 4 M HA 0.412 4.895 4.480 0.004 0.000 0.352 4 M C -0.020 176.314 176.300 0.057 0.000 1.170 4 M CA -0.033 55.292 55.300 0.042 0.000 1.053 4 M CB 0.946 33.564 32.600 0.030 0.000 1.601 4 M HN 0.514 nan 8.290 nan 0.000 0.459 5 T N 4.185 118.774 114.554 0.059 0.000 2.791 5 T HA 0.408 4.761 4.350 0.004 0.000 0.288 5 T C -0.052 174.692 174.700 0.074 0.000 0.999 5 T CA -0.546 61.592 62.100 0.063 0.000 0.952 5 T CB 1.188 70.091 68.868 0.059 0.000 0.938 5 T HN 0.482 nan 8.240 nan 0.000 0.444 6 Q N 1.807 121.650 119.800 0.072 0.000 2.241 6 Q HA 0.357 4.699 4.340 0.004 0.000 0.254 6 Q C 1.168 177.222 176.000 0.089 0.000 0.917 6 Q CA -0.445 55.414 55.803 0.093 0.000 0.919 6 Q CB 1.712 30.497 28.738 0.079 0.000 1.237 6 Q HN 0.717 nan 8.270 nan 0.000 0.434 7 S N 2.858 118.627 115.700 0.115 0.000 2.548 7 S HA -0.116 4.356 4.470 0.004 0.000 0.252 7 S C -1.620 173.017 174.600 0.061 0.000 1.076 7 S CA 1.271 59.525 58.200 0.090 0.000 1.395 7 S CB -0.519 62.742 63.200 0.101 0.000 1.230 7 S HN 0.657 nan 8.310 nan 0.000 0.418 8 P HA 0.424 nan 4.420 nan 0.000 0.305 8 P C 0.053 177.375 177.300 0.037 0.000 1.378 8 P CA -0.307 62.817 63.100 0.039 0.000 0.926 8 P CB 1.888 33.607 31.700 0.031 0.000 1.051 9 S N 1.644 117.363 115.700 0.031 0.000 2.420 9 S HA -0.042 4.431 4.470 0.004 0.000 0.237 9 S C 0.809 175.425 174.600 0.028 0.000 1.023 9 S CA 0.905 59.119 58.200 0.024 0.000 0.991 9 S CB -0.854 62.362 63.200 0.026 0.000 0.792 9 S HN 0.757 nan 8.310 nan 0.000 0.488 10 S N 0.175 115.896 115.700 0.036 0.000 2.552 10 S HA 0.694 5.167 4.470 0.004 0.000 0.272 10 S C -1.395 173.230 174.600 0.043 0.000 1.150 10 S CA -1.046 57.182 58.200 0.047 0.000 0.849 10 S CB 1.507 64.738 63.200 0.052 0.000 1.113 10 S HN 0.915 nan 8.310 nan 0.000 0.458 11 L N -1.652 119.600 121.223 0.048 0.000 2.622 11 L HA 1.093 5.436 4.340 0.004 0.000 0.258 11 L C -0.757 176.142 176.870 0.048 0.000 0.996 11 L CA -1.105 53.757 54.840 0.037 0.000 0.858 11 L CB 1.120 43.190 42.059 0.017 0.000 1.449 11 L HN 1.242 nan 8.230 nan 0.000 0.411 12 A N 0.975 123.822 122.820 0.045 0.000 2.365 12 A HA 1.014 5.336 4.320 0.004 0.000 0.318 12 A C -0.552 177.053 177.584 0.035 0.000 1.091 12 A CA -0.129 51.943 52.037 0.059 0.000 0.763 12 A CB 1.748 20.797 19.000 0.082 0.000 1.248 12 A HN 2.005 nan 8.150 nan 0.000 0.442 13 V N -1.123 118.810 119.914 0.032 0.000 3.188 13 V HA 0.850 4.972 4.120 0.004 0.000 0.305 13 V C -0.256 175.840 176.094 0.002 0.000 1.232 13 V CA -0.668 61.634 62.300 0.004 0.000 1.043 13 V CB 1.382 33.191 31.823 -0.024 0.000 1.068 13 V HN 0.833 nan 8.190 nan 0.000 0.439 14 S N 1.060 116.751 115.700 -0.016 0.000 2.651 14 S HA 0.848 5.320 4.470 0.004 0.000 0.291 14 S C 0.392 174.969 174.600 -0.039 0.000 1.141 14 S CA -0.029 58.153 58.200 -0.029 0.000 1.027 14 S CB 1.585 64.766 63.200 -0.033 0.000 1.043 14 S HN 1.655 nan 8.310 nan 0.000 0.530 15 A N 0.646 123.440 122.820 -0.045 0.000 2.498 15 A HA 0.516 4.838 4.320 0.004 0.000 0.239 15 A C 1.503 179.058 177.584 -0.048 0.000 1.068 15 A CA 0.402 52.411 52.037 -0.046 0.000 0.766 15 A CB -1.045 17.929 19.000 -0.044 0.000 1.003 15 A HN 1.792 nan 8.150 nan 0.000 0.497 16 G N 1.006 109.773 108.800 -0.055 0.000 2.284 16 G HA2 -0.220 3.742 3.960 0.004 0.000 0.247 16 G HA3 -0.220 3.742 3.960 0.004 0.000 0.247 16 G C 0.234 175.097 174.900 -0.060 0.000 1.012 16 G CA 0.598 45.665 45.100 -0.054 0.000 0.618 16 G HN 0.882 nan 8.290 nan 0.000 0.521 17 E N 0.325 120.489 120.200 -0.061 0.000 2.622 17 E HA 0.537 4.889 4.350 0.004 0.000 0.255 17 E C 0.139 176.688 176.600 -0.084 0.000 1.313 17 E CA -0.435 55.928 56.400 -0.062 0.000 1.011 17 E CB 0.772 30.441 29.700 -0.051 0.000 1.173 17 E HN 0.261 nan 8.360 nan 0.000 0.601 18 K N 0.634 120.985 120.400 -0.083 0.000 2.259 18 K HA 0.505 4.827 4.320 0.004 0.000 0.249 18 K C -1.661 174.875 176.600 -0.106 0.000 0.942 18 K CA -0.583 55.640 56.287 -0.106 0.000 0.816 18 K CB 1.991 34.435 32.500 -0.093 0.000 1.155 18 K HN 0.254 nan 8.250 nan 0.000 0.428 19 V N 2.064 121.894 119.914 -0.140 0.000 2.971 19 V HA 0.554 4.676 4.120 0.004 0.000 0.309 19 V C -1.555 174.439 176.094 -0.166 0.000 1.130 19 V CA -0.241 61.978 62.300 -0.136 0.000 0.964 19 V CB 2.551 34.287 31.823 -0.144 0.000 1.029 19 V HN 0.937 nan 8.190 nan 0.000 0.427 20 T N 7.589 122.062 114.554 -0.136 0.000 2.886 20 T HA 0.684 5.037 4.350 0.004 0.000 0.292 20 T C -0.647 173.982 174.700 -0.118 0.000 1.012 20 T CA -0.482 61.533 62.100 -0.142 0.000 0.982 20 T CB 1.375 70.188 68.868 -0.092 0.000 1.018 20 T HN 0.841 nan 8.240 nan 0.000 0.451 21 M N 0.642 120.155 119.600 -0.146 0.000 2.572 21 M HA 0.828 5.311 4.480 0.004 0.000 0.299 21 M C -0.610 175.720 176.300 0.050 0.000 1.205 21 M CA -0.983 54.284 55.300 -0.056 0.000 0.876 21 M CB 2.255 34.809 32.600 -0.076 0.000 1.728 21 M HN 0.483 nan 8.290 nan 0.000 0.458 22 S N 0.324 116.126 115.700 0.170 0.000 2.607 22 S HA 0.810 5.282 4.470 0.004 0.000 0.303 22 S C -1.514 173.309 174.600 0.373 0.000 1.086 22 S CA -0.497 57.866 58.200 0.270 0.000 0.995 22 S CB 1.941 65.234 63.200 0.155 0.000 1.084 22 S HN 0.941 nan 8.310 nan 0.000 0.507 23 c N 4.458 123.282 118.600 0.373 0.000 2.607 23 c HA 0.679 5.251 4.570 0.004 0.000 0.350 23 c C -1.137 173.096 174.090 0.238 0.000 1.101 23 c CA -0.525 55.938 56.329 0.224 0.000 1.282 23 c CB 0.104 42.607 42.510 -0.011 0.000 1.825 23 c HN 1.026 nan 8.230 nan 0.000 0.460 24 R N 4.093 124.689 120.500 0.161 0.000 2.711 24 R HA 0.687 5.029 4.340 0.004 0.000 0.284 24 R C -0.505 175.875 176.300 0.134 0.000 0.968 24 R CA -0.480 55.713 56.100 0.155 0.000 0.924 24 R CB 2.242 32.599 30.300 0.095 0.000 1.162 24 R HN 0.697 nan 8.270 nan 0.000 0.465 25 S N 0.363 116.156 115.700 0.155 0.000 2.565 25 S HA 0.093 4.565 4.470 0.004 0.000 0.290 25 S C 1.089 175.737 174.600 0.080 0.000 1.150 25 S CA -0.688 57.585 58.200 0.122 0.000 1.058 25 S CB 1.689 64.995 63.200 0.176 0.000 1.032 25 S HN 0.724 nan 8.310 nan 0.000 0.510 26 S N 1.602 117.337 115.700 0.059 0.000 2.522 26 S HA 0.110 4.583 4.470 0.004 0.000 0.227 26 S C 0.330 174.957 174.600 0.045 0.000 0.986 26 S CA 0.096 58.322 58.200 0.044 0.000 0.929 26 S CB -0.130 63.090 63.200 0.033 0.000 0.769 26 S HN 0.732 nan 8.310 nan 0.000 0.529 27 Q N 0.197 120.031 119.800 0.058 0.000 2.511 27 Q HA 0.475 4.817 4.340 0.004 0.000 0.289 27 Q C -1.235 174.820 176.000 0.092 0.000 1.021 27 Q CA -0.666 55.174 55.803 0.061 0.000 0.785 27 Q CB 1.688 30.456 28.738 0.050 0.000 1.472 27 Q HN 0.129 nan 8.270 nan 0.000 0.411 28 S N 0.528 116.286 115.700 0.096 0.000 2.549 28 S HA 0.132 4.604 4.470 0.004 0.000 0.286 28 S C 0.407 175.111 174.600 0.173 0.000 1.314 28 S CA -0.077 58.206 58.200 0.138 0.000 1.062 28 S CB 0.102 63.382 63.200 0.134 0.000 0.865 28 S HN 0.502 nan 8.310 nan 0.000 0.498 29 L N 4.731 126.097 121.223 0.240 0.000 2.791 29 L HA 0.265 4.607 4.340 0.004 0.000 0.239 29 L C -0.269 176.747 176.870 0.243 0.000 1.203 29 L CA -0.301 54.664 54.840 0.208 0.000 1.002 29 L CB -0.247 41.924 42.059 0.186 0.000 1.295 29 L HN 0.666 nan 8.230 nan 0.000 0.504 30 Y N 0.814 121.199 120.300 0.141 0.000 2.393 30 Y HA 0.173 4.726 4.550 0.004 0.000 0.338 30 Y C -0.639 175.353 175.900 0.154 0.000 1.029 30 Y CA -0.651 57.523 58.100 0.123 0.000 1.239 30 Y CB 0.412 38.920 38.460 0.079 0.000 1.170 30 Y HN 0.064 nan 8.280 nan 0.000 0.515 31 Y N 6.787 126.674 120.300 -0.688 0.000 2.345 31 Y HA 0.418 4.971 4.550 0.004 0.000 0.331 31 Y C -0.047 175.378 175.900 -0.792 0.000 0.959 31 Y CA -1.333 56.445 58.100 -0.537 0.000 1.204 31 Y CB 0.380 38.663 38.460 -0.295 0.000 1.135 31 Y HN 0.709 nan 8.280 nan 0.000 0.477 32 S N 3.179 118.333 115.700 -0.910 0.000 2.617 32 S HA 0.514 4.986 4.470 0.004 0.000 0.255 32 S C 1.342 175.409 174.600 -0.889 0.000 1.318 32 S CA 0.176 57.965 58.200 -0.686 0.000 0.978 32 S CB 0.574 63.634 63.200 -0.234 0.000 0.961 32 S HN 1.785 nan 8.310 nan 0.000 0.582 33 G N 0.421 108.928 108.800 -0.489 0.000 2.609 33 G HA2 -0.288 3.674 3.960 0.004 0.000 0.235 33 G HA3 -0.288 3.674 3.960 0.004 0.000 0.235 33 G C 0.620 175.294 174.900 -0.377 0.000 1.177 33 G CA 0.523 45.371 45.100 -0.419 0.000 0.707 33 G HN 0.829 nan 8.290 nan 0.000 0.513 34 I N 0.631 120.866 120.570 -0.559 0.000 4.035 34 I HA 0.258 4.431 4.170 0.004 0.000 0.321 34 I C 0.778 176.722 176.117 -0.288 0.000 1.289 34 I CA 0.737 61.850 61.300 -0.312 0.000 1.236 34 I CB 0.104 37.986 38.000 -0.197 0.000 1.076 34 I HN 0.255 nan 8.210 nan 0.000 0.418 35 K N 1.931 122.108 120.400 -0.373 0.000 3.150 35 K HA -0.160 4.163 4.320 0.004 0.000 0.267 35 K C -0.854 175.679 176.600 -0.111 0.000 1.028 35 K CA 0.580 56.760 56.287 -0.178 0.000 0.753 35 K CB -0.783 31.710 32.500 -0.011 0.000 1.288 35 K HN 0.165 nan 8.250 nan 0.000 0.473 36 K N 0.344 120.556 120.400 -0.313 0.000 2.512 36 K HA 0.327 4.649 4.320 0.004 0.000 0.263 36 K C -0.553 176.003 176.600 -0.074 0.000 0.966 36 K CA -0.882 55.287 56.287 -0.197 0.000 0.851 36 K CB 1.279 33.384 32.500 -0.659 0.000 1.395 36 K HN 0.043 nan 8.250 nan 0.000 0.440 37 N N 2.294 121.080 118.700 0.143 0.000 2.439 37 N HA 0.221 4.963 4.740 0.004 0.000 0.249 37 N C -0.270 175.330 175.510 0.150 0.000 1.003 37 N CA -0.285 52.912 53.050 0.245 0.000 0.942 37 N CB 0.888 39.630 38.487 0.426 0.000 1.115 37 N HN 0.276 nan 8.380 nan 0.000 0.505 38 L N 3.828 125.110 121.223 0.099 0.000 2.451 38 L HA 0.223 4.566 4.340 0.004 0.000 0.272 38 L C -0.125 176.723 176.870 -0.037 0.000 1.258 38 L CA 0.032 54.929 54.840 0.096 0.000 1.132 38 L CB -0.656 41.431 42.059 0.047 0.000 1.361 38 L HN 0.304 nan 8.230 nan 0.000 0.438 39 L N 2.768 123.932 121.223 -0.098 0.000 2.516 39 L HA 0.836 5.179 4.340 0.004 0.000 0.267 39 L C -0.817 175.876 176.870 -0.295 0.000 0.957 39 L CA -0.056 54.570 54.840 -0.356 0.000 0.860 39 L CB 1.639 43.200 42.059 -0.831 0.000 1.265 39 L HN 0.366 nan 8.230 nan 0.000 0.403 40 A N 3.695 126.298 122.820 -0.362 0.000 2.380 40 A HA 0.841 5.164 4.320 0.004 0.000 0.315 40 A C -2.064 175.165 177.584 -0.592 0.000 1.101 40 A CA -0.454 51.355 52.037 -0.379 0.000 0.771 40 A CB 0.900 19.676 19.000 -0.374 0.000 1.287 40 A HN 0.718 nan 8.150 nan 0.000 0.436 41 W N 0.565 121.603 121.300 -0.437 0.000 2.529 41 W HA 0.642 5.304 4.660 0.004 0.000 0.321 41 W C -1.094 175.138 176.519 -0.478 0.000 1.047 41 W CA 0.118 57.296 57.345 -0.278 0.000 1.216 41 W CB 1.227 30.657 29.460 -0.051 0.000 1.357 41 W HN 0.589 nan 8.180 nan 0.000 0.489 42 Y N 1.288 121.824 120.300 0.393 0.000 2.429 42 Y HA 0.348 4.901 4.550 0.004 0.000 0.342 42 Y C 0.181 176.219 175.900 0.231 0.000 1.004 42 Y CA -1.344 56.903 58.100 0.245 0.000 1.075 42 Y CB 1.782 40.354 38.460 0.187 0.000 1.214 42 Y HN 0.309 nan 8.280 nan 0.000 0.455 43 Q N 2.844 122.754 119.800 0.184 0.000 2.241 43 Q HA 0.568 4.911 4.340 0.004 0.000 0.254 43 Q C -1.682 174.285 176.000 -0.055 0.000 0.917 43 Q CA -0.734 54.987 55.803 -0.137 0.000 0.919 43 Q CB 1.171 29.793 28.738 -0.193 0.000 1.237 43 Q HN 0.841 nan 8.270 nan 0.000 0.434 44 L N 4.452 125.610 121.223 -0.109 0.000 2.470 44 L HA 0.417 4.760 4.340 0.004 0.000 0.253 44 L C -0.961 175.884 176.870 -0.041 0.000 1.163 44 L CA -0.279 54.546 54.840 -0.025 0.000 0.932 44 L CB 0.842 42.939 42.059 0.062 0.000 1.213 44 L HN 0.568 nan 8.230 nan 0.000 0.485 45 K N 3.778 124.146 120.400 -0.054 0.000 2.237 45 K HA 0.325 4.648 4.320 0.004 0.000 0.270 45 K C -2.232 174.353 176.600 -0.024 0.000 1.015 45 K CA -1.588 54.679 56.287 -0.034 0.000 0.949 45 K CB 0.469 32.954 32.500 -0.026 0.000 0.976 45 K HN 0.238 nan 8.250 nan 0.000 0.472 46 P HA -0.123 nan 4.420 nan 0.000 0.262 46 P C 0.615 177.901 177.300 -0.024 0.000 1.182 46 P CA 0.738 63.827 63.100 -0.017 0.000 0.761 46 P CB 0.579 32.270 31.700 -0.013 0.000 0.795 47 G N 1.979 110.763 108.800 -0.028 0.000 2.257 47 G HA2 -0.257 3.706 3.960 0.004 0.000 0.267 47 G HA3 -0.257 3.706 3.960 0.004 0.000 0.267 47 G C 0.251 175.133 174.900 -0.031 0.000 0.984 47 G CA 0.201 45.284 45.100 -0.028 0.000 0.626 47 G HN 0.657 nan 8.290 nan 0.000 0.540 48 Q N 0.178 119.959 119.800 -0.032 0.000 2.207 48 Q HA 0.601 4.943 4.340 0.004 0.000 0.237 48 Q C 0.492 176.467 176.000 -0.042 0.000 0.998 48 Q CA -0.014 55.771 55.803 -0.031 0.000 0.951 48 Q CB 1.359 30.083 28.738 -0.023 0.000 1.213 48 Q HN 0.590 nan 8.270 nan 0.000 0.499 49 S N 0.046 115.724 115.700 -0.037 0.000 2.586 49 S HA 0.442 4.915 4.470 0.004 0.000 0.274 49 S C -2.494 172.079 174.600 -0.046 0.000 1.281 49 S CA -1.406 56.764 58.200 -0.050 0.000 1.035 49 S CB 0.706 63.883 63.200 -0.038 0.000 0.962 49 S HN 0.238 nan 8.310 nan 0.000 0.512 50 P HA 0.173 nan 4.420 nan 0.000 0.266 50 P C -0.631 176.680 177.300 0.018 0.000 1.195 50 P CA 0.022 63.090 63.100 -0.053 0.000 0.768 50 P CB 0.333 31.939 31.700 -0.156 0.000 0.838 51 K N 2.584 123.038 120.400 0.090 0.000 2.259 51 K HA 0.412 4.735 4.320 0.004 0.000 0.252 51 K C -0.428 176.300 176.600 0.213 0.000 0.936 51 K CA -0.890 55.470 56.287 0.121 0.000 0.810 51 K CB 1.821 34.362 32.500 0.068 0.000 1.143 51 K HN 0.452 nan 8.250 nan 0.000 0.427 52 L N 4.663 125.981 121.223 0.158 0.000 2.319 52 L HA 0.156 4.498 4.340 0.004 0.000 0.280 52 L C 0.613 177.506 176.870 0.038 0.000 1.099 52 L CA -0.009 54.831 54.840 0.000 0.000 0.828 52 L CB 0.479 42.260 42.059 -0.465 0.000 1.150 52 L HN 0.609 nan 8.230 nan 0.000 0.442 53 L N 5.637 126.844 121.223 -0.027 0.000 2.347 53 L HA 0.316 4.658 4.340 0.004 0.000 0.196 53 L C 0.108 177.005 176.870 0.045 0.000 1.072 53 L CA 0.400 55.220 54.840 -0.033 0.000 0.817 53 L CB 0.411 42.391 42.059 -0.131 0.000 1.029 53 L HN 0.494 nan 8.230 nan 0.000 0.478 54 I N -0.841 119.755 120.570 0.043 0.000 2.686 54 I HA 0.266 4.439 4.170 0.004 0.000 0.295 54 I C -1.413 174.719 176.117 0.025 0.000 1.114 54 I CA -0.866 60.457 61.300 0.039 0.000 1.038 54 I CB 2.427 40.489 38.000 0.103 0.000 1.238 54 I HN -0.041 nan 8.210 nan 0.000 0.420 55 Y N 3.392 123.659 120.300 -0.056 0.000 2.576 55 Y HA 0.620 5.172 4.550 0.004 0.000 0.346 55 Y C -0.798 175.088 175.900 -0.024 0.000 1.018 55 Y CA -1.714 56.279 58.100 -0.179 0.000 1.050 55 Y CB 0.556 38.767 38.460 -0.414 0.000 1.280 55 Y HN 0.486 nan 8.280 nan 0.000 0.474 56 Y N 1.294 121.703 120.300 0.181 0.000 3.125 56 Y HA -0.153 4.400 4.550 0.004 0.000 0.200 56 Y C 1.283 177.231 175.900 0.079 0.000 1.373 56 Y CA 1.076 59.255 58.100 0.132 0.000 1.180 56 Y CB -1.920 36.663 38.460 0.205 0.000 1.381 56 Y HN 1.502 nan 8.280 nan 0.000 0.501 57 A N -1.215 121.727 122.820 0.203 0.000 1.467 57 A HA -0.403 3.919 4.320 0.004 0.000 0.224 57 A C 1.840 179.570 177.584 0.243 0.000 0.387 57 A CA 3.715 55.896 52.037 0.240 0.000 1.098 57 A CB -2.066 nan 19.000 nan 0.000 1.464 57 A HN 1.761 nan 8.150 nan 0.000 0.719 58 S N -2.538 113.254 115.700 0.152 0.000 2.687 58 S HA 0.399 4.871 4.470 0.004 0.000 0.247 58 S C 0.451 175.029 174.600 -0.036 0.000 1.050 58 S CA 1.093 59.340 58.200 0.078 0.000 1.063 58 S CB 0.077 63.331 63.200 0.090 0.000 1.039 58 S HN 0.995 nan 8.310 nan 0.000 0.580 59 T N 3.740 118.189 114.554 -0.174 0.000 2.834 59 T HA 0.410 4.763 4.350 0.004 0.000 0.298 59 T C -0.433 174.009 174.700 -0.431 0.000 0.966 59 T CA -0.122 61.758 62.100 -0.365 0.000 1.141 59 T CB 0.665 69.137 68.868 -0.661 0.000 0.905 59 T HN 0.312 nan 8.240 nan 0.000 0.535 60 L N 4.978 126.091 121.223 -0.183 0.000 2.367 60 L HA 0.451 4.793 4.340 0.004 0.000 0.275 60 L C -0.299 176.611 176.870 0.065 0.000 1.129 60 L CA -0.356 54.459 54.840 -0.042 0.000 0.839 60 L CB 0.035 42.104 42.059 0.016 0.000 1.133 60 L HN 0.521 nan 8.230 nan 0.000 0.453 61 F N 3.626 123.578 119.950 0.003 0.000 2.382 61 F HA 0.267 4.797 4.527 0.004 0.000 0.331 61 F C 0.900 176.746 175.800 0.077 0.000 1.121 61 F CA -0.422 57.661 58.000 0.139 0.000 1.183 61 F CB 0.587 39.679 39.000 0.153 0.000 1.207 61 F HN 0.564 nan 8.300 nan 0.000 0.555 62 T N 4.311 118.371 114.554 -0.823 0.000 2.819 62 T HA 0.274 4.627 4.350 0.004 0.000 0.282 62 T C 0.950 175.392 174.700 -0.430 0.000 1.013 62 T CA 1.746 63.459 62.100 -0.646 0.000 1.159 62 T CB -0.532 67.867 68.868 -0.783 0.000 1.007 62 T HN 1.179 nan 8.240 nan 0.000 0.514 63 G N 2.563 111.244 108.800 -0.198 0.000 2.175 63 G HA2 -0.248 3.715 3.960 0.004 0.000 0.265 63 G HA3 -0.248 3.715 3.960 0.004 0.000 0.265 63 G C 0.254 175.130 174.900 -0.039 0.000 0.979 63 G CA 0.133 45.172 45.100 -0.102 0.000 0.663 63 G HN 0.800 nan 8.290 nan 0.000 0.533 64 V N 3.231 123.132 119.914 -0.023 0.000 2.432 64 V HA 0.396 4.518 4.120 0.004 0.000 0.271 64 V C -0.915 175.232 176.094 0.088 0.000 1.046 64 V CA -1.386 60.924 62.300 0.017 0.000 0.945 64 V CB 1.297 33.124 31.823 0.007 0.000 0.992 64 V HN 0.270 nan 8.190 nan 0.000 0.471 65 P HA 0.017 nan 4.420 nan 0.000 0.265 65 P C -0.033 177.418 177.300 0.251 0.000 1.187 65 P CA -0.047 63.171 63.100 0.198 0.000 0.766 65 P CB 0.612 32.455 31.700 0.238 0.000 0.820 66 D N 1.831 122.309 120.400 0.130 0.000 2.371 66 D HA -0.108 4.535 4.640 0.004 0.000 0.234 66 D C 1.356 177.685 176.300 0.049 0.000 1.049 66 D CA 0.473 54.532 54.000 0.099 0.000 0.907 66 D CB -0.402 40.425 40.800 0.044 0.000 0.891 66 D HN 0.295 nan 8.370 nan 0.000 0.531 67 R N -0.442 120.063 120.500 0.010 0.000 2.159 67 R HA -0.030 4.313 4.340 0.004 0.000 0.237 67 R C 0.023 176.113 176.300 -0.349 0.000 1.131 67 R CA 0.549 56.519 56.100 -0.216 0.000 0.982 67 R CB -0.330 29.739 30.300 -0.385 0.000 0.868 67 R HN 0.271 nan 8.270 nan 0.000 0.453 68 F N 0.776 120.698 119.950 -0.048 0.000 2.394 68 F HA 0.205 4.734 4.527 0.004 0.000 0.340 68 F C 0.692 176.443 175.800 -0.081 0.000 1.105 68 F CA -0.335 57.619 58.000 -0.078 0.000 1.124 68 F CB 1.572 40.544 39.000 -0.045 0.000 1.145 68 F HN -0.129 nan 8.300 nan 0.000 0.505 69 T N -0.297 114.278 114.554 0.035 0.000 2.923 69 T HA 0.796 5.149 4.350 0.004 0.000 0.311 69 T C -0.606 174.059 174.700 -0.059 0.000 1.183 69 T CA -1.042 61.054 62.100 -0.007 0.000 1.020 69 T CB 1.618 70.468 68.868 -0.030 0.000 1.165 69 T HN 0.886 nan 8.240 nan 0.000 0.482 70 G N 0.384 109.174 108.800 -0.016 0.000 2.571 70 G HA2 0.750 4.712 3.960 0.004 0.000 0.304 70 G HA3 0.750 4.712 3.960 0.004 0.000 0.304 70 G C -0.846 174.115 174.900 0.101 0.000 1.314 70 G CA -0.547 44.562 45.100 0.015 0.000 0.975 70 G HN 1.424 nan 8.290 nan 0.000 0.485 71 S N -0.648 115.148 115.700 0.161 0.000 2.625 71 S HA 0.963 5.436 4.470 0.004 0.000 0.271 71 S C -0.119 174.623 174.600 0.237 0.000 1.161 71 S CA 0.082 58.380 58.200 0.163 0.000 0.820 71 S CB 1.729 64.975 63.200 0.078 0.000 1.137 71 S HN 2.680 nan 8.310 nan 0.000 0.470 72 G N 0.111 109.004 108.800 0.156 0.000 2.392 72 G HA2 0.470 4.432 3.960 0.004 0.000 0.677 72 G HA3 0.470 4.432 3.960 0.004 0.000 0.677 72 G C -0.524 174.364 174.900 -0.020 0.000 1.334 72 G CA 0.180 45.279 45.100 -0.001 0.000 0.961 72 G HN 2.292 nan 8.290 nan 0.000 0.616 73 S N -1.425 114.055 115.700 -0.367 0.000 2.757 73 S HA 0.956 5.428 4.470 0.004 0.000 0.285 73 S C 1.518 175.919 174.600 -0.331 0.000 1.196 73 S CA 0.652 58.769 58.200 -0.139 0.000 0.856 73 S CB 1.037 64.227 63.200 -0.017 0.000 1.212 73 S HN 2.903 nan 8.310 nan 0.000 0.516 74 G N 1.508 110.297 108.800 -0.019 0.000 2.704 74 G HA2 -0.416 3.547 3.960 0.004 0.000 0.344 74 G HA3 -0.416 3.547 3.960 0.004 0.000 0.344 74 G C 0.986 175.895 174.900 0.016 0.000 1.200 74 G CA 2.760 47.864 45.100 0.005 0.000 0.962 74 G HN 2.167 nan 8.290 nan 0.000 0.552 75 T N -2.471 112.020 114.554 -0.106 0.000 3.003 75 T HA 0.443 4.796 4.350 0.004 0.000 0.261 75 T C 0.232 174.843 174.700 -0.149 0.000 1.003 75 T CA 1.072 63.158 62.100 -0.023 0.000 0.917 75 T CB 0.724 69.601 68.868 0.016 0.000 1.084 75 T HN 0.599 nan 8.240 nan 0.000 0.522 76 D N 0.497 120.636 120.400 -0.434 0.000 2.344 76 D HA 0.521 5.164 4.640 0.004 0.000 0.239 76 D C -1.577 174.381 176.300 -0.570 0.000 1.064 76 D CA -0.570 53.234 54.000 -0.326 0.000 0.829 76 D CB 0.899 41.597 40.800 -0.170 0.000 1.129 76 D HN 0.226 nan 8.370 nan 0.000 0.506 77 Y N 0.987 121.366 120.300 0.131 0.000 2.524 77 Y HA 0.560 5.113 4.550 0.004 0.000 0.347 77 Y C 0.005 176.081 175.900 0.294 0.000 1.005 77 Y CA -0.938 57.291 58.100 0.215 0.000 1.025 77 Y CB 2.519 41.123 38.460 0.240 0.000 1.275 77 Y HN 0.281 nan 8.280 nan 0.000 0.460 78 T N 0.182 114.995 114.554 0.431 0.000 2.933 78 T HA 0.649 5.001 4.350 0.004 0.000 0.305 78 T C -1.877 172.820 174.700 -0.006 0.000 1.092 78 T CA -0.735 61.501 62.100 0.227 0.000 1.008 78 T CB 1.681 70.595 68.868 0.078 0.000 1.102 78 T HN 0.553 nan 8.240 nan 0.000 0.469 79 L N 2.040 123.015 121.223 -0.413 0.000 2.313 79 L HA 0.784 5.127 4.340 0.004 0.000 0.283 79 L C -0.668 175.939 176.870 -0.438 0.000 1.013 79 L CA 0.091 54.483 54.840 -0.747 0.000 0.816 79 L CB 1.939 42.987 42.059 -1.686 0.000 1.236 79 L HN 0.950 nan 8.230 nan 0.000 0.419 80 T N 6.468 120.842 114.554 -0.300 0.000 2.812 80 T HA 0.582 4.935 4.350 0.004 0.000 0.282 80 T C -0.271 174.264 174.700 -0.276 0.000 0.990 80 T CA -0.103 61.851 62.100 -0.244 0.000 0.960 80 T CB 0.946 69.716 68.868 -0.162 0.000 0.948 80 T HN 0.438 nan 8.240 nan 0.000 0.438 81 I N 3.959 124.328 120.570 -0.336 0.000 2.371 81 I HA 0.268 4.441 4.170 0.004 0.000 0.282 81 I C 0.914 176.830 176.117 -0.334 0.000 1.031 81 I CA -0.716 60.297 61.300 -0.479 0.000 1.180 81 I CB 1.113 38.777 38.000 -0.560 0.000 1.336 81 I HN 0.625 nan 8.210 nan 0.000 0.467 82 T N 1.439 115.822 114.554 -0.285 0.000 2.882 82 T HA 0.303 4.655 4.350 0.004 0.000 0.287 82 T C 0.485 175.069 174.700 -0.192 0.000 0.992 82 T CA -0.469 61.515 62.100 -0.193 0.000 1.076 82 T CB 1.543 70.327 68.868 -0.141 0.000 0.961 82 T HN 0.593 nan 8.240 nan 0.000 0.490 83 S N 1.763 117.377 115.700 -0.143 0.000 3.625 83 S HA -0.117 4.356 4.470 0.004 0.000 0.426 83 S C 0.299 174.815 174.600 -0.140 0.000 0.884 83 S CA 0.162 58.291 58.200 -0.118 0.000 1.322 83 S CB -1.820 61.323 63.200 -0.096 0.000 0.905 83 S HN 0.888 nan 8.310 nan 0.000 0.586 84 V N 3.115 122.944 119.914 -0.142 0.000 3.178 84 V HA 0.150 4.273 4.120 0.004 0.000 0.306 84 V C 0.918 176.965 176.094 -0.078 0.000 1.107 84 V CA 0.520 62.740 62.300 -0.134 0.000 1.195 84 V CB 0.801 32.562 31.823 -0.103 0.000 0.993 84 V HN 0.719 nan 8.190 nan 0.000 0.493 85 Q N 0.693 120.466 119.800 -0.044 0.000 2.423 85 Q HA 0.588 4.931 4.340 0.004 0.000 0.278 85 Q C 0.960 176.966 176.000 0.010 0.000 1.097 85 Q CA -0.310 55.485 55.803 -0.013 0.000 0.809 85 Q CB 2.127 30.867 28.738 0.003 0.000 1.391 85 Q HN 0.752 nan 8.270 nan 0.000 0.428 86 A N 1.623 124.443 122.820 0.000 0.000 1.940 86 A HA -0.294 4.028 4.320 0.004 0.000 0.221 86 A C 1.751 179.348 177.584 0.022 0.000 1.190 86 A CA 2.414 54.451 52.037 -0.000 0.000 0.647 86 A CB -0.561 18.429 19.000 -0.016 0.000 0.821 86 A HN 0.873 nan 8.150 nan 0.000 0.457 87 E N -0.129 120.093 120.200 0.038 0.000 2.204 87 E HA -0.208 4.145 4.350 0.004 0.000 0.194 87 E C 0.575 177.239 176.600 0.105 0.000 0.989 87 E CA 1.289 57.722 56.400 0.056 0.000 0.824 87 E CB -0.709 29.026 29.700 0.059 0.000 0.756 87 E HN 0.547 nan 8.360 nan 0.000 0.477 88 D N 0.908 121.393 120.400 0.142 0.000 2.354 88 D HA -0.107 4.535 4.640 0.004 0.000 0.216 88 D C 0.962 177.420 176.300 0.263 0.000 0.970 88 D CA 0.471 54.622 54.000 0.253 0.000 0.905 88 D CB -0.300 40.617 40.800 0.194 0.000 0.903 88 D HN 0.230 nan 8.370 nan 0.000 0.508 89 M N 0.885 120.575 119.600 0.150 0.000 2.269 89 M HA 0.292 4.775 4.480 0.004 0.000 0.350 89 M C 0.492 176.861 176.300 0.115 0.000 1.429 89 M CA 0.792 56.170 55.300 0.129 0.000 1.063 89 M CB -0.057 32.573 32.600 0.050 0.000 1.841 89 M HN 0.190 nan 8.290 nan 0.000 0.455 90 G N 4.518 113.403 108.800 0.142 0.000 2.335 90 G HA2 0.181 4.144 3.960 0.004 0.000 0.291 90 G HA3 0.181 4.144 3.960 0.004 0.000 0.291 90 G C -2.068 172.863 174.900 0.051 0.000 1.261 90 G CA -0.694 44.423 45.100 0.029 0.000 0.871 90 G HN 0.718 nan 8.290 nan 0.000 0.491 91 Q N -0.475 119.295 119.800 -0.050 0.000 2.340 91 Q HA 0.654 4.997 4.340 0.004 0.000 0.268 91 Q C -1.768 174.215 176.000 -0.029 0.000 1.031 91 Q CA -0.748 55.093 55.803 0.064 0.000 0.804 91 Q CB 1.724 30.566 28.738 0.173 0.000 1.286 91 Q HN 0.489 nan 8.270 nan 0.000 0.448 92 Y N 2.817 123.176 120.300 0.099 0.000 2.331 92 Y HA 0.475 5.028 4.550 0.004 0.000 0.338 92 Y C -0.797 175.173 175.900 0.117 0.000 0.992 92 Y CA -0.460 57.779 58.100 0.231 0.000 1.121 92 Y CB 0.910 39.513 38.460 0.237 0.000 1.184 92 Y HN 0.483 nan 8.280 nan 0.000 0.469 93 F N 2.154 122.374 119.950 0.451 0.000 2.522 93 F HA 0.649 5.178 4.527 0.004 0.000 0.324 93 F C -0.038 175.942 175.800 0.299 0.000 1.077 93 F CA -1.289 56.939 58.000 0.379 0.000 0.944 93 F CB 1.366 40.584 39.000 0.363 0.000 1.175 93 F HN 0.559 nan 8.300 nan 0.000 0.468 94 c N 1.478 120.173 118.600 0.157 0.000 2.529 94 c HA 0.974 5.547 4.570 0.004 0.000 0.329 94 c C -0.981 173.019 174.090 -0.150 0.000 1.194 94 c CA -0.699 55.398 56.329 -0.386 0.000 1.779 94 c CB 0.957 42.823 42.510 -1.074 0.000 2.322 94 c HN 0.937 nan 8.230 nan 0.000 0.500 95 Q N 1.073 120.685 119.800 -0.313 0.000 2.295 95 Q HA 0.588 4.931 4.340 0.004 0.000 0.268 95 Q C -1.140 174.664 176.000 -0.326 0.000 1.010 95 Q CA -0.403 55.166 55.803 -0.389 0.000 0.856 95 Q CB 1.264 29.462 28.738 -0.901 0.000 1.349 95 Q HN 0.840 nan 8.270 nan 0.000 0.412 96 Q N 0.761 120.417 119.800 -0.240 0.000 2.260 96 Q HA 0.677 5.019 4.340 0.004 0.000 0.242 96 Q C 0.105 176.072 176.000 -0.055 0.000 0.932 96 Q CA -0.037 55.681 55.803 -0.143 0.000 0.891 96 Q CB 1.265 29.958 28.738 -0.076 0.000 1.222 96 Q HN 0.870 nan 8.270 nan 0.000 0.453 97 G N 1.548 110.340 108.800 -0.013 0.000 4.238 97 G HA2 0.161 4.123 3.960 0.004 0.000 0.292 97 G HA3 0.161 4.123 3.960 0.004 0.000 0.292 97 G C -0.047 174.896 174.900 0.072 0.000 1.036 97 G CA -0.203 44.911 45.100 0.024 0.000 0.812 97 G HN 0.662 nan 8.290 nan 0.000 0.489 98 I N 0.652 121.281 120.570 0.098 0.000 3.968 98 I HA 0.313 4.485 4.170 0.004 0.000 0.328 98 I C 0.057 176.220 176.117 0.076 0.000 1.290 98 I CA 0.493 61.816 61.300 0.038 0.000 1.163 98 I CB 0.671 38.687 38.000 0.027 0.000 1.024 98 I HN 0.152 nan 8.210 nan 0.000 0.413 99 S N 1.191 116.953 115.700 0.102 0.000 2.562 99 S HA 0.274 4.746 4.470 0.004 0.000 0.274 99 S C -0.801 173.430 174.600 -0.615 0.000 1.160 99 S CA -0.683 57.444 58.200 -0.123 0.000 0.933 99 S CB 1.136 64.280 63.200 -0.093 0.000 1.100 99 S HN 0.290 nan 8.310 nan 0.000 0.468 100 N N 4.647 122.878 118.700 -0.780 0.000 2.475 100 N HA 0.340 5.082 4.740 0.004 0.000 0.267 100 N C -2.313 172.924 175.510 -0.456 0.000 1.169 100 N CA -1.083 51.384 53.050 -0.971 0.000 0.947 100 N CB 0.789 38.963 38.487 -0.521 0.000 1.061 100 N HN 0.566 nan 8.380 nan 0.000 0.466 101 P HA 0.113 nan 4.420 nan 0.000 0.280 101 P C -0.952 176.087 177.300 -0.435 0.000 1.244 101 P CA -0.116 62.753 63.100 -0.384 0.000 0.784 101 P CB 0.198 31.811 31.700 -0.146 0.000 0.913 102 Y N 1.232 121.504 120.300 -0.047 0.000 2.620 102 Y HA 0.125 4.678 4.550 0.004 0.000 0.352 102 Y C 1.577 177.402 175.900 -0.125 0.000 1.140 102 Y CA -0.175 57.860 58.100 -0.108 0.000 1.529 102 Y CB -0.908 37.470 38.460 -0.137 0.000 1.321 102 Y HN 0.282 nan 8.280 nan 0.000 0.501 103 T N -0.458 114.082 114.554 -0.024 0.000 2.899 103 T HA 0.481 4.834 4.350 0.004 0.000 0.295 103 T C -0.292 174.387 174.700 -0.036 0.000 1.033 103 T CA -0.536 61.588 62.100 0.040 0.000 1.084 103 T CB 0.788 69.681 68.868 0.041 0.000 0.979 103 T HN 0.195 nan 8.240 nan 0.000 0.532 104 F N -0.022 119.962 119.950 0.058 0.000 2.509 104 F HA 0.687 5.217 4.527 0.004 0.000 0.334 104 F C 1.197 177.071 175.800 0.123 0.000 1.060 104 F CA -0.723 57.339 58.000 0.103 0.000 0.997 104 F CB 1.081 40.162 39.000 0.136 0.000 1.271 104 F HN 0.941 nan 8.300 nan 0.000 0.488 105 G N -0.407 108.618 108.800 0.375 0.000 2.557 105 G HA2 0.462 4.425 3.960 0.004 0.000 0.292 105 G HA3 0.462 4.425 3.960 0.004 0.000 0.292 105 G C 0.313 175.382 174.900 0.282 0.000 1.237 105 G CA -0.231 45.004 45.100 0.225 0.000 0.978 105 G HN 0.836 nan 8.290 nan 0.000 0.498 106 A N -1.309 121.592 122.820 0.135 0.000 2.208 106 A HA 0.532 4.855 4.320 0.004 0.000 0.209 106 A C 1.497 179.002 177.584 -0.132 0.000 1.161 106 A CA 1.344 53.449 52.037 0.112 0.000 0.782 106 A CB -0.998 18.045 19.000 0.071 0.000 0.816 106 A HN 2.537 nan 8.150 nan 0.000 0.477 107 G N -1.935 106.648 108.800 -0.361 0.000 2.758 107 G HA2 0.002 3.965 3.960 0.004 0.000 0.686 107 G HA3 0.002 3.965 3.960 0.004 0.000 0.686 107 G C -0.383 174.327 174.900 -0.318 0.000 1.389 107 G CA -0.290 44.310 45.100 -0.833 0.000 0.845 107 G HN 0.715 nan 8.290 nan 0.000 0.572 108 T N 2.099 116.550 114.554 -0.171 0.000 2.809 108 T HA 0.527 4.879 4.350 0.004 0.000 0.284 108 T C 0.219 174.965 174.700 0.077 0.000 0.992 108 T CA -0.650 61.455 62.100 0.009 0.000 0.957 108 T CB 1.408 70.331 68.868 0.093 0.000 0.942 108 T HN 0.613 nan 8.240 nan 0.000 0.439 109 K N 2.768 123.208 120.400 0.067 0.000 2.258 109 K HA 0.424 4.747 4.320 0.004 0.000 0.284 109 K C -0.628 176.055 176.600 0.139 0.000 1.051 109 K CA -0.522 55.832 56.287 0.112 0.000 0.923 109 K CB 1.193 33.743 32.500 0.083 0.000 1.046 109 K HN 0.449 nan 8.250 nan 0.000 0.474 110 L N 4.641 125.986 121.223 0.204 0.000 2.280 110 L HA 0.247 4.589 4.340 0.004 0.000 0.287 110 L C -0.410 176.547 176.870 0.144 0.000 1.023 110 L CA -0.277 54.665 54.840 0.169 0.000 0.819 110 L CB 0.559 42.752 42.059 0.223 0.000 1.212 110 L HN 0.681 nan 8.230 nan 0.000 0.420 111 E N 5.402 125.673 120.200 0.118 0.000 2.195 111 E HA 0.503 4.856 4.350 0.004 0.000 0.271 111 E C -1.114 175.559 176.600 0.122 0.000 0.923 111 E CA -0.903 55.575 56.400 0.130 0.000 0.790 111 E CB 2.437 32.235 29.700 0.163 0.000 1.155 111 E HN 0.545 nan 8.360 nan 0.000 0.402 112 I N 2.048 122.691 120.570 0.122 0.000 2.488 112 I HA 0.246 4.418 4.170 0.004 0.000 0.299 112 I C 0.138 176.336 176.117 0.136 0.000 0.984 112 I CA -0.906 60.449 61.300 0.091 0.000 1.250 112 I CB 1.363 39.385 38.000 0.036 0.000 1.389 112 I HN 0.396 nan 8.210 nan 0.000 0.488 113 K N 6.237 126.675 120.400 0.064 0.000 2.185 113 K HA 0.598 4.921 4.320 0.004 0.000 0.269 113 K C -0.721 175.771 176.600 -0.181 0.000 0.987 113 K CA -0.725 55.584 56.287 0.036 0.000 0.865 113 K CB 1.954 34.497 32.500 0.071 0.000 1.090 113 K HN 0.611 nan 8.250 nan 0.000 0.450 114 R N 0.079 120.263 120.500 -0.527 0.000 2.869 114 R HA 0.691 5.033 4.340 0.004 0.000 0.263 114 R C -1.021 175.004 176.300 -0.458 0.000 1.066 114 R CA -1.077 54.727 56.100 -0.493 0.000 0.960 114 R CB 0.832 30.803 30.300 -0.548 0.000 1.221 114 R HN 0.492 nan 8.270 nan 0.000 0.474 115 A N 0.995 123.667 122.820 -0.246 0.000 2.386 115 A HA 0.213 4.536 4.320 0.004 0.000 0.248 115 A C -0.582 176.967 177.584 -0.058 0.000 1.082 115 A CA -0.316 51.657 52.037 -0.107 0.000 0.789 115 A CB -0.089 18.876 19.000 -0.057 0.000 1.025 115 A HN 0.696 nan 8.150 nan 0.000 0.490 116 D N 0.300 120.747 120.400 0.078 0.000 2.478 116 D HA 0.400 5.042 4.640 0.004 0.000 0.234 116 D C 0.189 176.581 176.300 0.153 0.000 1.154 116 D CA 1.587 55.701 54.000 0.190 0.000 0.874 116 D CB 0.680 41.548 40.800 0.112 0.000 1.198 116 D HN 0.756 nan 8.370 nan 0.000 0.455 117 A N 2.045 125.015 122.820 0.250 0.000 2.393 117 A HA 0.410 4.733 4.320 0.004 0.000 0.306 117 A C -0.321 177.423 177.584 0.265 0.000 1.050 117 A CA -0.891 51.276 52.037 0.217 0.000 0.724 117 A CB 1.190 20.326 19.000 0.225 0.000 1.248 117 A HN 0.379 nan 8.150 nan 0.000 0.424 118 K N 2.491 123.002 120.400 0.185 0.000 2.298 118 K HA 0.352 4.675 4.320 0.004 0.000 0.280 118 K C -2.416 174.315 176.600 0.218 0.000 1.032 118 K CA -1.185 55.209 56.287 0.178 0.000 0.958 118 K CB 0.419 32.979 32.500 0.099 0.000 0.978 118 K HN 0.413 nan 8.250 nan 0.000 0.472 119 P HA -0.011 nan 4.420 nan 0.000 0.280 119 P C -0.337 177.023 177.300 0.101 0.000 1.278 119 P CA -0.184 63.011 63.100 0.158 0.000 0.787 119 P CB 0.489 32.155 31.700 -0.057 0.000 1.163 120 T N -0.536 114.065 114.554 0.080 0.000 3.233 120 T HA 0.335 4.688 4.350 0.004 0.000 0.324 120 T C -0.621 174.101 174.700 0.037 0.000 0.992 120 T CA -0.437 61.699 62.100 0.059 0.000 1.414 120 T CB -0.736 68.178 68.868 0.077 0.000 0.935 120 T HN 0.000 nan 8.240 nan 0.000 0.544 121 V N 3.304 123.216 119.914 -0.004 0.000 3.264 121 V HA 0.775 4.897 4.120 0.004 0.000 0.304 121 V C 1.057 177.136 176.094 -0.025 0.000 1.086 121 V CA -0.066 62.213 62.300 -0.036 0.000 1.090 121 V CB 1.411 33.178 31.823 -0.094 0.000 1.112 121 V HN 0.979 nan 8.190 nan 0.000 0.472 122 S N 0.268 115.920 115.700 -0.080 0.000 3.642 122 S HA 0.765 5.238 4.470 0.004 0.000 0.312 122 S C -1.110 173.394 174.600 -0.160 0.000 1.117 122 S CA -0.732 57.427 58.200 -0.069 0.000 1.104 122 S CB 1.813 64.969 63.200 -0.075 0.000 1.397 122 S HN 0.473 nan 8.310 nan 0.000 0.756 123 I N 1.283 121.748 120.570 -0.175 0.000 2.710 123 I HA 0.325 4.498 4.170 0.004 0.000 0.283 123 I C -1.793 174.462 176.117 0.230 0.000 1.355 123 I CA -0.099 61.151 61.300 -0.083 0.000 1.094 123 I CB 0.957 39.017 38.000 0.101 0.000 1.365 123 I HN 0.719 nan 8.210 nan 0.000 0.435 124 F N 6.831 126.759 119.950 -0.036 0.000 2.538 124 F HA 0.666 5.196 4.527 0.005 0.000 0.325 124 F C -2.029 173.741 175.800 -0.051 0.000 1.066 124 F CA -1.880 56.093 58.000 -0.046 0.000 0.946 124 F CB 2.894 41.833 39.000 -0.101 0.000 1.199 124 F HN 0.203 nan 8.300 nan 0.000 0.473 125 P HA 0.397 nan 4.420 nan 0.000 0.341 125 P C -2.825 174.391 177.300 -0.140 0.000 1.255 125 P CA -2.219 60.845 63.100 -0.061 0.000 0.790 125 P CB 0.794 32.493 31.700 -0.002 0.000 1.437 126 P HA 0.211 nan 4.420 nan 0.000 0.274 126 P C 0.069 177.306 177.300 -0.106 0.000 1.504 126 P CA 0.123 63.077 63.100 -0.243 0.000 1.011 126 P CB -0.043 31.390 31.700 -0.445 0.000 1.366 127 S N 2.616 118.276 115.700 -0.067 0.000 2.558 127 S HA -0.003 4.470 4.470 0.004 0.000 0.288 127 S C 1.777 176.365 174.600 -0.020 0.000 1.318 127 S CA 0.330 58.508 58.200 -0.036 0.000 1.056 127 S CB 0.170 63.350 63.200 -0.033 0.000 0.853 127 S HN 0.497 nan 8.310 nan 0.000 0.505 128 S N 4.289 119.987 115.700 -0.003 0.000 2.390 128 S HA -0.281 4.192 4.470 0.004 0.000 0.234 128 S C 1.438 176.040 174.600 0.003 0.000 1.063 128 S CA 1.970 60.175 58.200 0.010 0.000 1.108 128 S CB -1.114 62.092 63.200 0.010 0.000 0.975 128 S HN 0.846 nan 8.310 nan 0.000 0.442 129 E N 1.394 121.592 120.200 -0.003 0.000 2.108 129 E HA -0.234 4.119 4.350 0.004 0.000 0.203 129 E C 2.273 178.870 176.600 -0.006 0.000 1.022 129 E CA 1.847 58.245 56.400 -0.004 0.000 0.823 129 E CB -0.519 29.178 29.700 -0.005 0.000 0.744 129 E HN 0.846 nan 8.360 nan 0.000 0.456 130 Q N -0.254 119.537 119.800 -0.014 0.000 2.119 130 Q HA -0.152 4.190 4.340 0.004 0.000 0.201 130 Q C 1.810 177.801 176.000 -0.015 0.000 0.972 130 Q CA 0.836 56.626 55.803 -0.022 0.000 0.847 130 Q CB -0.029 28.683 28.738 -0.043 0.000 0.903 130 Q HN 0.201 nan 8.270 nan 0.000 0.433 131 L N 0.377 121.597 121.223 -0.004 0.000 2.127 131 L HA -0.081 4.262 4.340 0.004 0.000 0.211 131 L C 2.337 179.218 176.870 0.019 0.000 1.089 131 L CA 1.959 56.812 54.840 0.022 0.000 0.757 131 L CB -1.217 40.870 42.059 0.048 0.000 0.899 131 L HN 0.372 nan 8.230 nan 0.000 0.434 132 G N -1.719 107.087 108.800 0.011 0.000 2.499 132 G HA2 -0.185 3.778 3.960 0.004 0.000 0.221 132 G HA3 -0.185 3.778 3.960 0.004 0.000 0.221 132 G C 0.814 175.718 174.900 0.006 0.000 1.109 132 G CA 1.123 46.228 45.100 0.009 0.000 0.749 132 G HN 0.416 nan 8.290 nan 0.000 0.568 133 T N -0.674 113.882 114.554 0.003 0.000 2.881 133 T HA 0.476 4.829 4.350 0.004 0.000 0.278 133 T C 1.364 176.067 174.700 0.004 0.000 0.982 133 T CA 0.044 62.144 62.100 0.000 0.000 0.989 133 T CB 1.689 70.554 68.868 -0.006 0.000 1.058 133 T HN 0.028 nan 8.240 nan 0.000 0.529 134 G N 0.840 109.642 108.800 0.003 0.000 3.262 134 G HA2 0.354 4.317 3.960 0.004 0.000 0.222 134 G HA3 0.354 4.317 3.960 0.004 0.000 0.222 134 G C 0.136 175.039 174.900 0.005 0.000 1.269 134 G CA -0.136 44.968 45.100 0.006 0.000 1.032 134 G HN 0.823 nan 8.290 nan 0.000 0.502 135 S N -2.297 113.403 115.700 -0.001 0.000 2.565 135 S HA 0.782 5.255 4.470 0.004 0.000 0.269 135 S C -0.980 173.600 174.600 -0.033 0.000 1.153 135 S CA -0.361 57.831 58.200 -0.014 0.000 0.835 135 S CB 2.089 65.273 63.200 -0.027 0.000 1.122 135 S HN 1.158 nan 8.310 nan 0.000 0.462 136 A N 1.455 124.233 122.820 -0.071 0.000 2.456 136 A HA 0.802 5.125 4.320 0.004 0.000 0.288 136 A C -0.283 177.147 177.584 -0.258 0.000 1.042 136 A CA -0.306 51.638 52.037 -0.154 0.000 0.738 136 A CB 1.082 19.986 19.000 -0.159 0.000 1.266 136 A HN 1.707 nan 8.150 nan 0.000 0.407 137 T N 0.474 114.875 114.554 -0.254 0.000 2.885 137 T HA 0.777 5.129 4.350 0.004 0.000 0.285 137 T C -0.337 174.155 174.700 -0.347 0.000 1.019 137 T CA -0.604 61.318 62.100 -0.298 0.000 1.010 137 T CB 0.919 69.670 68.868 -0.195 0.000 1.022 137 T HN 0.437 nan 8.240 nan 0.000 0.466 138 L N 2.070 123.020 121.223 -0.456 0.000 2.352 138 L HA 0.788 5.130 4.340 0.004 0.000 0.269 138 L C -0.226 176.523 176.870 -0.202 0.000 1.034 138 L CA -0.929 53.667 54.840 -0.408 0.000 0.806 138 L CB 1.816 43.463 42.059 -0.687 0.000 1.244 138 L HN 0.558 nan 8.230 nan 0.000 0.447 139 V N -0.398 119.479 119.914 -0.061 0.000 3.046 139 V HA 0.595 4.718 4.120 0.004 0.000 0.316 139 V C -0.937 175.120 176.094 -0.062 0.000 1.104 139 V CA -0.746 61.501 62.300 -0.087 0.000 1.006 139 V CB 2.093 33.721 31.823 -0.325 0.000 1.058 139 V HN 0.871 nan 8.190 nan 0.000 0.440 140 c N 3.124 121.566 118.600 -0.263 0.000 2.832 140 c HA 0.661 5.234 4.570 0.004 0.000 0.383 140 c C -1.693 172.211 174.090 -0.310 0.000 1.046 140 c CA -0.535 55.585 56.329 -0.348 0.000 1.242 140 c CB 0.095 42.375 42.510 -0.383 0.000 1.693 140 c HN 0.631 nan 8.230 nan 0.000 0.497 141 F N 5.373 125.176 119.950 -0.246 0.000 2.404 141 F HA 0.538 5.067 4.527 0.004 0.000 0.354 141 F C 0.312 176.030 175.800 -0.137 0.000 1.122 141 F CA -0.822 57.075 58.000 -0.171 0.000 1.080 141 F CB 1.791 40.679 39.000 -0.186 0.000 1.131 141 F HN 0.356 nan 8.300 nan 0.000 0.471 142 V N 4.431 124.420 119.914 0.125 0.000 2.277 142 V HA 0.336 4.458 4.120 0.004 0.000 0.269 142 V C -0.115 176.086 176.094 0.178 0.000 1.036 142 V CA -0.866 61.452 62.300 0.029 0.000 0.821 142 V CB 0.131 31.867 31.823 -0.145 0.000 1.052 142 V HN 0.709 nan 8.190 nan 0.000 0.462 143 N N 3.167 121.968 118.700 0.170 0.000 2.472 143 N HA 0.346 5.088 4.740 0.004 0.000 0.289 143 N C -0.081 175.583 175.510 0.257 0.000 1.156 143 N CA -0.958 52.202 53.050 0.183 0.000 0.940 143 N CB 0.726 39.251 38.487 0.063 0.000 1.200 143 N HN 0.646 nan 8.380 nan 0.000 0.511 144 N N 0.317 119.110 118.700 0.154 0.000 2.702 144 N HA -0.220 4.523 4.740 0.004 0.000 0.255 144 N C -1.086 174.537 175.510 0.188 0.000 0.983 144 N CA 0.835 53.947 53.050 0.103 0.000 0.768 144 N CB -1.360 37.171 38.487 0.075 0.000 0.918 144 N HN 0.378 nan 8.380 nan 0.000 0.540 145 F N -2.371 117.662 119.950 0.138 0.000 2.461 145 F HA 0.824 5.353 4.527 0.004 0.000 0.337 145 F C -0.004 175.993 175.800 0.328 0.000 1.079 145 F CA -1.359 56.758 58.000 0.195 0.000 1.032 145 F CB 1.006 40.072 39.000 0.110 0.000 1.327 145 F HN -0.013 nan 8.300 nan 0.000 0.491 146 Y N 0.979 121.521 120.300 0.402 0.000 2.465 146 Y HA 0.357 4.910 4.550 0.005 0.000 0.323 146 Y C -2.867 173.265 175.900 0.386 0.000 1.191 146 Y CA -2.080 56.185 58.100 0.274 0.000 1.082 146 Y CB 1.868 40.418 38.460 0.150 0.000 1.334 146 Y HN 0.501 nan 8.280 nan 0.000 0.449 147 P HA 0.105 nan 4.420 nan 0.000 0.302 147 P C -0.064 176.943 177.300 -0.489 0.000 1.301 147 P CA 0.051 62.648 63.100 -0.838 0.000 0.745 147 P CB 1.320 32.741 31.700 -0.464 0.000 1.331 148 K N -0.665 119.262 120.400 -0.788 0.000 2.062 148 K HA -0.043 4.280 4.320 0.004 0.000 0.205 148 K C 0.189 176.633 176.600 -0.260 0.000 1.051 148 K CA 0.802 56.593 56.287 -0.828 0.000 0.941 148 K CB -0.479 31.368 32.500 -1.088 0.000 0.719 148 K HN 0.382 nan 8.250 nan 0.000 0.440 149 D N 1.442 121.737 120.400 -0.174 0.000 2.533 149 D HA 0.020 4.663 4.640 0.004 0.000 0.236 149 D C 0.009 176.279 176.300 -0.049 0.000 1.137 149 D CA 0.787 54.744 54.000 -0.072 0.000 0.867 149 D CB 0.812 41.592 40.800 -0.034 0.000 1.170 149 D HN 0.159 nan 8.370 nan 0.000 0.474 150 I N 1.431 121.938 120.570 -0.105 0.000 3.033 150 I HA 0.310 4.483 4.170 0.004 0.000 0.306 150 I C -1.994 174.030 176.117 -0.155 0.000 1.473 150 I CA -0.625 60.544 61.300 -0.219 0.000 0.951 150 I CB 2.474 40.162 38.000 -0.521 0.000 1.338 150 I HN 0.279 nan 8.210 nan 0.000 0.518 151 N N 2.802 121.399 118.700 -0.172 0.000 2.369 151 N HA 0.769 5.511 4.740 0.004 0.000 0.287 151 N C -2.188 173.226 175.510 -0.160 0.000 1.067 151 N CA -0.332 52.641 53.050 -0.127 0.000 0.888 151 N CB 2.152 40.592 38.487 -0.078 0.000 1.616 151 N HN 0.399 nan 8.380 nan 0.000 0.482 152 V N 3.091 122.913 119.914 -0.153 0.000 2.588 152 V HA 0.559 4.682 4.120 0.004 0.000 0.304 152 V C -0.594 175.400 176.094 -0.168 0.000 1.042 152 V CA -0.652 61.529 62.300 -0.199 0.000 0.877 152 V CB 1.812 33.489 31.823 -0.243 0.000 0.996 152 V HN 0.602 nan 8.190 nan 0.000 0.425 153 K N 3.159 123.444 120.400 -0.193 0.000 2.427 153 K HA 0.474 4.797 4.320 0.004 0.000 0.252 153 K C -1.394 175.114 176.600 -0.154 0.000 0.931 153 K CA -0.565 55.656 56.287 -0.110 0.000 0.793 153 K CB 2.598 35.071 32.500 -0.046 0.000 1.211 153 K HN 0.554 nan 8.250 nan 0.000 0.426 154 W N 1.819 123.108 121.300 -0.018 0.000 2.253 154 W HA 0.339 5.001 4.660 0.003 0.000 0.348 154 W C 0.274 176.802 176.519 0.015 0.000 1.229 154 W CA -0.218 57.125 57.345 -0.004 0.000 1.335 154 W CB 0.999 30.453 29.460 -0.010 0.000 1.165 154 W HN 0.148 nan 8.180 nan 0.000 0.631 155 K N 0.757 121.432 120.400 0.459 0.000 2.508 155 K HA 0.416 4.739 4.320 0.004 0.000 0.260 155 K C -0.423 176.385 176.600 0.347 0.000 0.949 155 K CA -0.780 55.673 56.287 0.276 0.000 0.834 155 K CB 2.166 34.755 32.500 0.148 0.000 1.365 155 K HN 0.317 nan 8.250 nan 0.000 0.437 156 V N -1.293 118.711 119.914 0.149 0.000 3.815 156 V HA 0.094 4.217 4.120 0.004 0.000 0.269 156 V C 0.913 176.954 176.094 -0.088 0.000 0.928 156 V CA -0.016 62.213 62.300 -0.119 0.000 0.912 156 V CB 0.284 31.821 31.823 -0.478 0.000 1.227 156 V HN 0.684 nan 8.190 nan 0.000 0.404 157 D N 0.609 120.924 120.400 -0.141 0.000 2.354 157 D HA 0.006 4.649 4.640 0.004 0.000 0.216 157 D C 1.559 177.840 176.300 -0.032 0.000 0.970 157 D CA 1.689 55.651 54.000 -0.063 0.000 0.905 157 D CB -0.165 40.606 40.800 -0.050 0.000 0.903 157 D HN 0.787 nan 8.370 nan 0.000 0.508 158 G N -1.410 107.366 108.800 -0.041 0.000 2.907 158 G HA2 0.260 4.222 3.960 0.004 0.000 0.200 158 G HA3 0.260 4.222 3.960 0.004 0.000 0.200 158 G C 0.398 175.299 174.900 0.000 0.000 1.101 158 G CA 0.044 45.134 45.100 -0.016 0.000 0.806 158 G HN 0.218 nan 8.290 nan 0.000 0.640 159 S N -1.241 114.461 115.700 0.004 0.000 2.636 159 S HA 0.565 5.037 4.470 0.004 0.000 0.266 159 S C -1.862 172.758 174.600 0.034 0.000 1.147 159 S CA -0.683 57.530 58.200 0.020 0.000 0.815 159 S CB 2.278 65.486 63.200 0.013 0.000 1.119 159 S HN 0.269 nan 8.310 nan 0.000 0.470 160 E N 0.641 120.868 120.200 0.045 0.000 2.339 160 E HA 0.721 5.073 4.350 0.004 0.000 0.262 160 E C -1.221 175.406 176.600 0.046 0.000 0.934 160 E CA -0.580 55.859 56.400 0.064 0.000 0.802 160 E CB 1.176 30.941 29.700 0.108 0.000 1.275 160 E HN 0.517 nan 8.360 nan 0.000 0.427 161 K N 0.435 120.862 120.400 0.046 0.000 2.197 161 K HA 0.462 4.784 4.320 0.004 0.000 0.247 161 K C -0.197 176.426 176.600 0.039 0.000 1.077 161 K CA -1.008 55.300 56.287 0.034 0.000 0.882 161 K CB 1.120 33.635 32.500 0.024 0.000 1.396 161 K HN 0.251 nan 8.250 nan 0.000 0.482 162 R N 1.659 122.176 120.500 0.029 0.000 3.541 162 R HA 0.016 4.358 4.340 0.004 0.000 0.277 162 R C -0.311 176.000 176.300 0.017 0.000 1.539 162 R CA 0.070 56.187 56.100 0.028 0.000 1.338 162 R CB -0.338 29.976 30.300 0.022 0.000 1.343 162 R HN 0.541 nan 8.270 nan 0.000 0.623 163 D N 0.286 120.693 120.400 0.012 0.000 2.084 163 D HA -0.133 4.509 4.640 0.004 0.000 0.231 163 D C 1.072 177.363 176.300 -0.016 0.000 1.023 163 D CA 1.578 55.576 54.000 -0.003 0.000 0.934 163 D CB -0.034 40.760 40.800 -0.011 0.000 1.205 163 D HN 0.491 nan 8.370 nan 0.000 0.485 164 G N 0.171 108.946 108.800 -0.042 0.000 4.144 164 G HA2 0.324 4.287 3.960 0.004 0.000 0.297 164 G HA3 0.324 4.287 3.960 0.004 0.000 0.297 164 G C -0.528 174.334 174.900 -0.064 0.000 1.090 164 G CA -0.178 44.889 45.100 -0.056 0.000 0.870 164 G HN 0.198 nan 8.290 nan 0.000 0.532 165 V N 1.157 121.060 119.914 -0.018 0.000 2.394 165 V HA 0.804 4.927 4.120 0.004 0.000 0.282 165 V C -0.841 175.292 176.094 0.064 0.000 1.031 165 V CA -0.545 61.779 62.300 0.041 0.000 0.881 165 V CB 1.246 33.161 31.823 0.153 0.000 0.982 165 V HN 0.170 nan 8.190 nan 0.000 0.451 166 L N 6.273 127.541 121.223 0.075 0.000 2.513 166 L HA 0.623 4.966 4.340 0.004 0.000 0.261 166 L C -1.143 175.776 176.870 0.081 0.000 0.945 166 L CA -0.568 54.310 54.840 0.064 0.000 0.848 166 L CB 2.412 44.494 42.059 0.039 0.000 1.334 166 L HN 0.815 nan 8.230 nan 0.000 0.407 167 Q N 1.266 121.110 119.800 0.073 0.000 2.687 167 Q HA 0.887 5.229 4.340 0.004 0.000 0.305 167 Q C -1.085 174.955 176.000 0.068 0.000 1.006 167 Q CA -0.939 54.911 55.803 0.079 0.000 0.763 167 Q CB 2.206 30.989 28.738 0.076 0.000 1.506 167 Q HN 0.509 nan 8.270 nan 0.000 0.459 168 S N -1.043 114.704 115.700 0.079 0.000 2.537 168 S HA 0.760 5.233 4.470 0.004 0.000 0.270 168 S C -0.712 173.941 174.600 0.089 0.000 1.142 168 S CA -0.382 57.862 58.200 0.073 0.000 0.870 168 S CB 1.091 64.330 63.200 0.065 0.000 1.112 168 S HN 1.417 nan 8.310 nan 0.000 0.466 169 V N 0.144 120.113 119.914 0.091 0.000 2.630 169 V HA 0.898 5.021 4.120 0.004 0.000 0.305 169 V C 0.490 176.644 176.094 0.099 0.000 1.046 169 V CA -0.241 62.132 62.300 0.122 0.000 0.934 169 V CB 0.828 32.742 31.823 0.152 0.000 1.003 169 V HN 1.218 nan 8.190 nan 0.000 0.451 170 T N 0.685 115.289 114.554 0.083 0.000 2.788 170 T HA 0.307 4.660 4.350 0.004 0.000 0.287 170 T C -0.090 174.613 174.700 0.004 0.000 1.007 170 T CA -0.546 61.568 62.100 0.024 0.000 1.005 170 T CB 0.568 69.420 68.868 -0.026 0.000 1.012 170 T HN 0.803 nan 8.240 nan 0.000 0.530 171 D N 1.054 121.425 120.400 -0.048 0.000 2.345 171 D HA 0.089 4.731 4.640 0.004 0.000 0.247 171 D C 0.430 176.571 176.300 -0.265 0.000 1.108 171 D CA -0.096 53.849 54.000 -0.093 0.000 0.894 171 D CB 0.766 41.531 40.800 -0.057 0.000 1.203 171 D HN 0.663 nan 8.370 nan 0.000 0.430 172 Q N 1.398 120.915 119.800 -0.471 0.000 2.310 172 Q HA -0.133 4.210 4.340 0.004 0.000 0.315 172 Q C -0.513 175.278 176.000 -0.348 0.000 1.081 172 Q CA 0.251 55.616 55.803 -0.729 0.000 0.981 172 Q CB 0.436 28.799 28.738 -0.625 0.000 1.184 172 Q HN 0.291 nan 8.270 nan 0.000 0.389 173 D N 1.541 121.758 120.400 -0.305 0.000 2.455 173 D HA -0.053 4.590 4.640 0.004 0.000 0.241 173 D C 0.684 176.917 176.300 -0.111 0.000 1.138 173 D CA 0.559 54.461 54.000 -0.164 0.000 0.877 173 D CB 0.919 41.642 40.800 -0.128 0.000 1.187 173 D HN 0.551 nan 8.370 nan 0.000 0.451 174 S N 3.141 118.797 115.700 -0.074 0.000 2.423 174 S HA -0.138 4.335 4.470 0.004 0.000 0.231 174 S C 1.586 176.167 174.600 -0.031 0.000 1.014 174 S CA 0.949 59.124 58.200 -0.042 0.000 0.965 174 S CB -0.081 63.103 63.200 -0.026 0.000 0.785 174 S HN 0.520 nan 8.310 nan 0.000 0.495 175 K N 0.863 121.241 120.400 -0.037 0.000 2.190 175 K HA 0.003 4.325 4.320 0.004 0.000 0.202 175 K C 0.485 177.065 176.600 -0.034 0.000 1.045 175 K CA 1.655 57.925 56.287 -0.028 0.000 0.976 175 K CB -0.165 32.321 32.500 -0.023 0.000 0.849 175 K HN 0.534 nan 8.250 nan 0.000 0.468 176 D N -0.879 119.495 120.400 -0.044 0.000 2.501 176 D HA 0.116 4.758 4.640 0.004 0.000 0.224 176 D C -0.549 175.714 176.300 -0.061 0.000 1.202 176 D CA -0.186 53.787 54.000 -0.046 0.000 0.829 176 D CB 0.647 41.428 40.800 -0.031 0.000 1.023 176 D HN -0.006 nan 8.370 nan 0.000 0.499 177 S N -0.252 115.403 115.700 -0.074 0.000 3.486 177 S HA -0.206 4.267 4.470 0.004 0.000 0.371 177 S C 0.513 175.092 174.600 -0.035 0.000 1.001 177 S CA 1.129 59.279 58.200 -0.083 0.000 1.164 177 S CB -2.429 60.730 63.200 -0.068 0.000 0.911 177 S HN 0.812 nan 8.310 nan 0.000 0.472 178 T N -1.833 112.678 114.554 -0.072 0.000 2.948 178 T HA 0.779 5.132 4.350 0.004 0.000 0.285 178 T C -0.273 174.292 174.700 -0.224 0.000 1.019 178 T CA -0.767 61.334 62.100 0.003 0.000 1.013 178 T CB 1.133 70.006 68.868 0.008 0.000 1.117 178 T HN 0.124 nan 8.240 nan 0.000 0.533 179 Y N -0.388 119.647 120.300 -0.443 0.000 2.631 179 Y HA 0.724 5.277 4.550 0.005 0.000 0.328 179 Y C 0.550 176.127 175.900 -0.539 0.000 1.118 179 Y CA -1.073 56.699 58.100 -0.545 0.000 1.206 179 Y CB 2.090 40.108 38.460 -0.738 0.000 1.337 179 Y HN 0.805 nan 8.280 nan 0.000 0.515 180 S N 1.003 116.683 115.700 -0.033 0.000 2.543 180 S HA 0.550 5.023 4.470 0.004 0.000 0.271 180 S C -1.732 173.024 174.600 0.260 0.000 1.148 180 S CA -0.713 57.594 58.200 0.179 0.000 0.914 180 S CB 1.594 64.817 63.200 0.039 0.000 1.096 180 S HN 0.557 nan 8.310 nan 0.000 0.471 181 L N 1.941 123.359 121.223 0.325 0.000 2.333 181 L HA 0.867 5.210 4.340 0.004 0.000 0.269 181 L C -0.713 176.266 176.870 0.182 0.000 1.010 181 L CA -0.231 54.732 54.840 0.204 0.000 0.818 181 L CB 2.002 44.141 42.059 0.134 0.000 1.306 181 L HN 0.688 nan 8.230 nan 0.000 0.430 182 S N 2.271 118.080 115.700 0.182 0.000 2.721 182 S HA 0.377 4.849 4.470 0.004 0.000 0.264 182 S C -1.090 173.613 174.600 0.170 0.000 1.161 182 S CA -0.390 57.982 58.200 0.285 0.000 1.113 182 S CB 1.188 64.626 63.200 0.397 0.000 1.079 182 S HN 0.645 nan 8.310 nan 0.000 0.479 183 S N 3.221 118.987 115.700 0.111 0.000 2.525 183 S HA 0.834 5.306 4.470 0.004 0.000 0.290 183 S C -0.110 174.625 174.600 0.226 0.000 1.152 183 S CA -0.253 58.030 58.200 0.138 0.000 1.072 183 S CB 0.959 64.207 63.200 0.080 0.000 1.027 183 S HN 0.905 nan 8.310 nan 0.000 0.500 184 T N 1.930 116.615 114.554 0.218 0.000 2.916 184 T HA 0.691 5.043 4.350 0.004 0.000 0.292 184 T C -1.141 173.563 174.700 0.007 0.000 1.055 184 T CA -0.836 61.336 62.100 0.120 0.000 1.009 184 T CB 1.391 70.271 68.868 0.020 0.000 1.118 184 T HN 0.398 nan 8.240 nan 0.000 0.497 185 L N 2.220 123.272 121.223 -0.286 0.000 2.401 185 L HA 0.523 4.866 4.340 0.004 0.000 0.263 185 L C -0.183 176.467 176.870 -0.366 0.000 1.004 185 L CA -0.313 54.229 54.840 -0.497 0.000 0.881 185 L CB 1.069 42.434 42.059 -1.157 0.000 1.219 185 L HN 0.872 nan 8.230 nan 0.000 0.441 186 S N 5.404 120.974 115.700 -0.216 0.000 2.498 186 S HA 0.619 5.091 4.470 0.004 0.000 0.281 186 S C -0.172 174.330 174.600 -0.163 0.000 1.265 186 S CA 0.003 58.105 58.200 -0.163 0.000 1.071 186 S CB 0.104 63.248 63.200 -0.095 0.000 0.894 186 S HN 0.506 nan 8.310 nan 0.000 0.491 187 L N 1.886 123.013 121.223 -0.161 0.000 2.479 187 L HA 0.471 4.813 4.340 0.004 0.000 0.255 187 L C -0.130 176.702 176.870 -0.063 0.000 1.026 187 L CA -0.896 53.876 54.840 -0.113 0.000 0.842 187 L CB 2.428 44.399 42.059 -0.147 0.000 1.444 187 L HN 0.416 nan 8.230 nan 0.000 0.409 188 T N -0.213 114.335 114.554 -0.011 0.000 2.909 188 T HA 0.106 4.459 4.350 0.004 0.000 0.286 188 T C 0.872 175.608 174.700 0.060 0.000 1.002 188 T CA -0.517 61.590 62.100 0.013 0.000 1.074 188 T CB 1.715 70.594 68.868 0.019 0.000 0.984 188 T HN 0.583 nan 8.240 nan 0.000 0.495 189 K N 1.311 121.748 120.400 0.062 0.000 2.218 189 K HA -0.160 4.162 4.320 0.004 0.000 0.205 189 K C 2.038 178.703 176.600 0.108 0.000 1.046 189 K CA 1.366 57.721 56.287 0.114 0.000 0.933 189 K CB -0.273 32.271 32.500 0.073 0.000 0.728 189 K HN 0.645 nan 8.250 nan 0.000 0.454 190 A N 1.571 124.430 122.820 0.065 0.000 1.874 190 A HA -0.113 4.210 4.320 0.004 0.000 0.214 190 A C 1.554 179.170 177.584 0.053 0.000 1.189 190 A CA 1.524 53.584 52.037 0.039 0.000 0.615 190 A CB -0.324 18.689 19.000 0.021 0.000 0.830 190 A HN 0.414 nan 8.150 nan 0.000 0.443 191 D N -1.416 119.035 120.400 0.085 0.000 2.264 191 D HA -0.134 4.509 4.640 0.004 0.000 0.208 191 D C 1.556 177.998 176.300 0.236 0.000 0.966 191 D CA 1.319 55.395 54.000 0.125 0.000 0.864 191 D CB -0.307 40.558 40.800 0.108 0.000 0.933 191 D HN 0.606 nan 8.370 nan 0.000 0.499 192 Y N 1.991 122.342 120.300 0.084 0.000 2.177 192 Y HA -0.020 4.532 4.550 0.004 0.000 0.291 192 Y C 1.904 177.913 175.900 0.182 0.000 1.117 192 Y CA 1.175 59.360 58.100 0.142 0.000 1.114 192 Y CB -0.316 38.150 38.460 0.009 0.000 1.017 192 Y HN -0.151 nan 8.280 nan 0.000 0.505 193 E N 0.255 120.326 120.200 -0.215 0.000 2.396 193 E HA -0.219 4.134 4.350 0.004 0.000 0.200 193 E C 2.117 178.594 176.600 -0.205 0.000 1.023 193 E CA 0.659 56.861 56.400 -0.329 0.000 0.857 193 E CB -0.092 29.506 29.700 -0.170 0.000 0.775 193 E HN 0.411 nan 8.360 nan 0.000 0.525 194 R N 0.468 120.888 120.500 -0.133 0.000 2.082 194 R HA -0.075 4.267 4.340 0.004 0.000 0.228 194 R C 1.159 177.261 176.300 -0.331 0.000 1.140 194 R CA 1.107 57.067 56.100 -0.233 0.000 0.920 194 R CB 0.024 30.162 30.300 -0.271 0.000 0.828 194 R HN 0.181 nan 8.270 nan 0.000 0.430 195 H N -0.650 118.372 119.070 -0.080 0.000 2.603 195 H HA -0.003 4.556 4.556 0.004 0.000 0.370 195 H C 0.482 175.658 175.328 -0.253 0.000 1.225 195 H CA 0.064 56.000 56.048 -0.188 0.000 1.410 195 H CB 1.064 30.650 29.762 -0.293 0.000 1.495 195 H HN 0.250 nan 8.280 nan 0.000 0.602 196 N N -0.034 118.585 118.700 -0.135 0.000 2.413 196 N HA 0.017 4.759 4.740 0.004 0.000 0.193 196 N C -0.589 174.842 175.510 -0.132 0.000 1.043 196 N CA 0.432 53.408 53.050 -0.124 0.000 0.910 196 N CB 0.281 38.723 38.487 -0.074 0.000 1.111 196 N HN 0.254 nan 8.380 nan 0.000 0.452 197 L N 0.717 121.838 121.223 -0.169 0.000 2.329 197 L HA 0.402 4.744 4.340 0.004 0.000 0.279 197 L C -1.286 175.471 176.870 -0.187 0.000 1.014 197 L CA -0.598 54.192 54.840 -0.084 0.000 0.814 197 L CB 1.397 43.453 42.059 -0.005 0.000 1.257 197 L HN 0.138 nan 8.230 nan 0.000 0.424 198 Y N 0.143 120.533 120.300 0.150 0.000 2.468 198 Y HA 0.718 5.270 4.550 0.004 0.000 0.342 198 Y C 0.491 176.521 175.900 0.216 0.000 1.021 198 Y CA -0.753 57.458 58.100 0.185 0.000 1.079 198 Y CB 2.371 40.951 38.460 0.199 0.000 1.226 198 Y HN 0.606 nan 8.280 nan 0.000 0.460 199 T N -1.170 113.625 114.554 0.401 0.000 2.906 199 T HA 0.480 4.832 4.350 0.004 0.000 0.295 199 T C -1.286 173.502 174.700 0.146 0.000 1.061 199 T CA -0.832 61.408 62.100 0.232 0.000 1.000 199 T CB 1.339 70.272 68.868 0.109 0.000 1.103 199 T HN 0.790 nan 8.240 nan 0.000 0.486 200 c N 2.905 121.422 118.600 -0.139 0.000 2.264 200 c HA 0.631 5.204 4.570 0.004 0.000 0.324 200 c C 0.084 173.975 174.090 -0.331 0.000 1.267 200 c CA -0.381 55.609 56.329 -0.564 0.000 1.618 200 c CB -0.656 41.404 42.510 -0.750 0.000 2.278 200 c HN 1.063 nan 8.230 nan 0.000 0.499 201 E N 3.970 123.984 120.200 -0.310 0.000 2.156 201 E HA 0.606 4.958 4.350 0.004 0.000 0.279 201 E C -1.429 175.040 176.600 -0.219 0.000 0.965 201 E CA -0.317 55.968 56.400 -0.193 0.000 0.789 201 E CB 1.751 31.382 29.700 -0.114 0.000 1.098 201 E HN 0.630 nan 8.360 nan 0.000 0.397 202 V N 3.961 123.768 119.914 -0.178 0.000 2.709 202 V HA 0.563 4.686 4.120 0.004 0.000 0.308 202 V C -1.065 174.954 176.094 -0.125 0.000 1.062 202 V CA -0.201 61.988 62.300 -0.185 0.000 0.901 202 V CB 2.153 33.842 31.823 -0.223 0.000 1.003 202 V HN 0.831 nan 8.190 nan 0.000 0.425 203 T N 2.691 117.178 114.554 -0.113 0.000 2.847 203 T HA 0.597 4.949 4.350 0.004 0.000 0.291 203 T C -0.865 173.832 174.700 -0.004 0.000 0.998 203 T CA -0.434 61.634 62.100 -0.054 0.000 0.967 203 T CB 0.775 69.616 68.868 -0.045 0.000 0.954 203 T HN 0.928 nan 8.240 nan 0.000 0.441 204 H N 1.894 120.896 119.070 -0.113 0.000 2.851 204 H HA 0.382 4.940 4.556 0.004 0.000 0.372 204 H C 0.985 176.282 175.328 -0.051 0.000 1.158 204 H CA -0.962 55.023 56.048 -0.104 0.000 1.159 204 H CB 2.255 31.930 29.762 -0.146 0.000 1.757 204 H HN 0.735 nan 8.280 nan 0.000 0.546 205 K N 1.785 122.053 120.400 -0.220 0.000 2.228 205 K HA -0.172 4.151 4.320 0.004 0.000 0.205 205 K C 0.783 177.210 176.600 -0.289 0.000 1.045 205 K CA 2.075 58.211 56.287 -0.252 0.000 0.931 205 K CB 0.047 32.404 32.500 -0.238 0.000 0.727 205 K HN 0.584 nan 8.250 nan 0.000 0.458 206 T N 0.172 114.444 114.554 -0.470 0.000 2.413 206 T HA -0.168 4.184 4.350 0.004 0.000 0.244 206 T C 1.160 175.805 174.700 -0.092 0.000 1.300 206 T CA 1.489 63.457 62.100 -0.219 0.000 1.251 206 T CB -0.349 68.463 68.868 -0.094 0.000 0.865 206 T HN 0.319 nan 8.240 nan 0.000 0.395 207 S N 0.848 116.519 115.700 -0.048 0.000 2.669 207 S HA 0.298 4.771 4.470 0.004 0.000 0.270 207 S C 0.143 174.726 174.600 -0.028 0.000 1.225 207 S CA -0.699 57.486 58.200 -0.025 0.000 0.991 207 S CB 0.682 63.877 63.200 -0.008 0.000 0.987 207 S HN 0.580 nan 8.310 nan 0.000 0.552 208 T N 1.494 116.035 114.554 -0.021 0.000 3.414 208 T HA 0.541 4.893 4.350 0.004 0.000 0.304 208 T C 0.697 175.387 174.700 -0.016 0.000 1.241 208 T CA 0.026 62.114 62.100 -0.019 0.000 1.076 208 T CB -0.430 68.428 68.868 -0.015 0.000 1.134 208 T HN 1.487 nan 8.240 nan 0.000 0.759 209 A N 1.180 123.989 122.820 -0.018 0.000 2.715 209 A HA -0.010 4.312 4.320 0.004 0.000 0.301 209 A C 0.989 178.561 177.584 -0.020 0.000 1.515 209 A CA 0.636 52.661 52.037 -0.020 0.000 0.816 209 A CB -1.983 17.005 19.000 -0.019 0.000 1.004 209 A HN 1.868 nan 8.150 nan 0.000 0.483 210 A N -0.440 122.370 122.820 -0.017 0.000 2.644 210 A HA 0.678 5.001 4.320 0.004 0.000 0.343 210 A C -0.234 177.340 177.584 -0.016 0.000 1.324 210 A CA 0.315 52.343 52.037 -0.014 0.000 0.846 210 A CB 0.013 19.008 19.000 -0.009 0.000 1.128 210 A HN 1.822 nan 8.150 nan 0.000 0.484 211 I N 1.318 121.873 120.570 -0.026 0.000 2.763 211 I HA 0.425 4.598 4.170 0.004 0.000 0.279 211 I C -1.974 174.112 176.117 -0.051 0.000 1.495 211 I CA 0.100 61.380 61.300 -0.033 0.000 1.125 211 I CB 1.480 39.459 38.000 -0.036 0.000 1.467 211 I HN 0.278 nan 8.210 nan 0.000 0.423 212 V N 7.122 127.010 119.914 -0.043 0.000 2.924 212 V HA 0.603 4.725 4.120 0.004 0.000 0.300 212 V C -0.885 175.189 176.094 -0.033 0.000 1.227 212 V CA -0.821 61.447 62.300 -0.053 0.000 0.954 212 V CB 2.474 34.273 31.823 -0.039 0.000 1.055 212 V HN 0.523 nan 8.190 nan 0.000 0.429 213 K N 1.920 122.294 120.400 -0.044 0.000 2.259 213 K HA 0.853 5.176 4.320 0.004 0.000 0.252 213 K C -0.894 175.718 176.600 0.020 0.000 0.936 213 K CA -0.530 55.752 56.287 -0.009 0.000 0.810 213 K CB 2.352 34.839 32.500 -0.022 0.000 1.143 213 K HN 0.786 nan 8.250 nan 0.000 0.427 214 T N 2.046 116.636 114.554 0.059 0.000 2.952 214 T HA 0.352 4.704 4.350 0.004 0.000 0.305 214 T C -1.280 173.492 174.700 0.120 0.000 1.064 214 T CA -0.675 61.487 62.100 0.103 0.000 1.008 214 T CB 1.441 70.362 68.868 0.088 0.000 1.078 214 T HN 0.140 nan 8.240 nan 0.000 0.459 215 L N 3.410 124.732 121.223 0.165 0.000 2.346 215 L HA 0.617 4.959 4.340 0.004 0.000 0.276 215 L C -0.272 176.700 176.870 0.170 0.000 1.006 215 L CA -0.718 54.219 54.840 0.162 0.000 0.817 215 L CB 1.642 43.815 42.059 0.189 0.000 1.272 215 L HN 0.727 nan 8.230 nan 0.000 0.421 216 N N 3.608 122.385 118.700 0.129 0.000 2.455 216 N HA 0.281 5.024 4.740 0.004 0.000 0.280 216 N C -0.005 175.580 175.510 0.125 0.000 1.055 216 N CA -0.320 52.798 53.050 0.113 0.000 0.961 216 N CB 1.336 39.865 38.487 0.070 0.000 1.121 216 N HN 0.605 nan 8.380 nan 0.000 0.476 217 R N 0.000 120.581 120.500 0.135 0.000 2.786 217 R HA 0.000 4.343 4.340 0.004 0.000 0.208 217 R CA 0.000 56.175 56.100 0.126 0.000 0.921 217 R CB 0.000 30.349 30.300 0.082 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535