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 2qru_1_A DATA FIRST_RESID 1 DATA SEQUENCE AHLKNNQTLA NGATVTIYPT TTEPTNYVVY LHGGGXIYGT KSDLPEELKE DATA SEQUENCE LFTSNGYTVL ALDYLLAPNT KIDHILRTLT ETFQLLNEEI IQNQSFGLCG DATA SEQUENCE RSAGGYLXLQ LTKQLQTLNL TPQFLVNFYG YTDLEFIKEP RKLLKQAISA DATA SEQUENCE KEIAAIDQTK PVWDDPFLSR YLLYHYSIQQ ALLPHFYGLP ENGDWSAYAL DATA SEQUENCE SDETLKTFPP CFSTASSSDE EVPFRYSKKI GRTIPESTFK AVYYLEHDFL DATA SEQUENCE KQTKDPSVIT LFEQLDSWLK ER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 1 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 2 H N 1.874 120.947 119.070 0.005 0.000 2.855 2 H HA 0.477 5.043 4.556 0.017 0.000 0.238 2 H C -0.523 174.813 175.328 0.013 0.000 1.847 2 H CA 0.120 56.175 56.048 0.012 0.000 1.368 2 H CB -0.051 29.719 29.762 0.013 0.000 1.758 2 H HN 0.403 nan 8.280 nan 0.000 0.546 3 L N 1.491 122.779 121.223 0.108 0.000 2.354 3 L HA 0.294 4.646 4.340 0.020 0.000 0.269 3 L C 0.153 177.032 176.870 0.016 0.000 1.005 3 L CA -1.154 53.719 54.840 0.055 0.000 0.819 3 L CB 2.363 44.436 42.059 0.024 0.000 1.311 3 L HN 0.372 nan 8.230 nan 0.000 0.423 4 K N 2.807 123.196 120.400 -0.018 0.000 2.511 4 K HA 0.039 4.371 4.320 0.020 0.000 0.280 4 K C -0.745 175.775 176.600 -0.133 0.000 1.008 4 K CA 0.437 56.640 56.287 -0.140 0.000 1.050 4 K CB 0.207 32.596 32.500 -0.186 0.000 0.889 4 K HN 0.815 nan 8.250 nan 0.000 0.484 5 N N 1.397 119.998 118.700 -0.166 0.000 2.745 5 N HA 0.217 4.969 4.740 0.020 0.000 0.256 5 N C -1.894 173.539 175.510 -0.127 0.000 1.268 5 N CA -1.057 51.925 53.050 -0.114 0.000 0.887 5 N CB 0.937 39.386 38.487 -0.063 0.000 1.575 5 N HN 0.340 nan 8.380 nan 0.000 0.496 6 N N 0.272 118.911 118.700 -0.102 0.000 2.443 6 N HA 0.420 5.172 4.740 0.020 0.000 0.295 6 N C -1.415 174.045 175.510 -0.084 0.000 1.076 6 N CA -0.300 52.692 53.050 -0.097 0.000 0.919 6 N CB 1.626 40.060 38.487 -0.089 0.000 1.176 6 N HN 0.609 nan 8.380 nan 0.000 0.487 7 Q N -0.067 119.677 119.800 -0.093 0.000 2.372 7 Q HA 0.539 4.891 4.340 0.020 0.000 0.273 7 Q C -1.286 174.640 176.000 -0.124 0.000 1.078 7 Q CA -0.685 55.061 55.803 -0.096 0.000 0.806 7 Q CB 1.631 30.313 28.738 -0.092 0.000 1.332 7 Q HN 0.497 nan 8.270 nan 0.000 0.435 8 T N 3.118 117.596 114.554 -0.127 0.000 2.794 8 T HA 0.499 4.861 4.350 0.020 0.000 0.280 8 T C -0.270 174.331 174.700 -0.165 0.000 0.987 8 T CA -0.504 61.495 62.100 -0.167 0.000 0.993 8 T CB 0.457 69.235 68.868 -0.149 0.000 0.939 8 T HN 0.398 nan 8.240 nan 0.000 0.449 9 L N 1.684 122.781 121.223 -0.211 0.000 2.416 9 L HA 0.495 4.847 4.340 0.020 0.000 0.262 9 L C 1.989 178.763 176.870 -0.160 0.000 1.093 9 L CA -0.968 53.761 54.840 -0.184 0.000 0.801 9 L CB 0.327 42.259 42.059 -0.211 0.000 1.191 9 L HN 0.776 nan 8.230 nan 0.000 0.459 10 A N 1.395 124.147 122.820 -0.115 0.000 1.997 10 A HA -0.222 4.110 4.320 0.020 0.000 0.221 10 A C 1.639 179.192 177.584 -0.050 0.000 1.172 10 A CA 2.232 54.226 52.037 -0.073 0.000 0.645 10 A CB -0.833 18.134 19.000 -0.055 0.000 0.813 10 A HN 0.940 nan 8.150 nan 0.000 0.454 11 N N -1.498 117.167 118.700 -0.058 0.000 2.398 11 N HA 0.254 5.006 4.740 0.020 0.000 0.188 11 N C 1.006 176.536 175.510 0.033 0.000 1.122 11 N CA 1.307 54.377 53.050 0.033 0.000 0.866 11 N CB -0.150 38.398 38.487 0.103 0.000 0.970 11 N HN 0.847 nan 8.380 nan 0.000 0.462 12 G N -1.086 107.603 108.800 -0.184 0.000 2.213 12 G HA2 -0.191 3.781 3.960 0.020 0.000 0.236 12 G HA3 -0.191 3.781 3.960 0.020 0.000 0.236 12 G C 0.258 174.498 174.900 -1.100 0.000 0.991 12 G CA 0.080 44.980 45.100 -0.333 0.000 0.629 12 G HN 0.790 nan 8.290 nan 0.000 0.517 13 A N 0.810 122.760 122.820 -1.449 0.000 2.498 13 A HA 0.641 4.973 4.320 0.020 0.000 0.239 13 A C 0.895 178.072 177.584 -0.677 0.000 1.068 13 A CA 1.543 52.689 52.037 -1.486 0.000 0.766 13 A CB 0.176 18.571 19.000 -1.008 0.000 1.003 13 A HN 1.861 nan 8.150 nan 0.000 0.497 14 T N -0.946 113.323 114.554 -0.476 0.000 2.940 14 T HA 0.637 4.999 4.350 0.020 0.000 0.288 14 T C -0.518 174.085 174.700 -0.161 0.000 1.033 14 T CA -0.643 61.301 62.100 -0.260 0.000 1.033 14 T CB 1.464 70.218 68.868 -0.189 0.000 1.079 14 T HN 1.442 nan 8.240 nan 0.000 0.496 15 V N 1.265 121.107 119.914 -0.119 0.000 2.709 15 V HA 0.632 4.764 4.120 0.020 0.000 0.308 15 V C -0.594 175.466 176.094 -0.056 0.000 1.062 15 V CA -0.421 61.843 62.300 -0.061 0.000 0.901 15 V CB 2.313 34.091 31.823 -0.074 0.000 1.003 15 V HN 1.196 nan 8.190 nan 0.000 0.425 16 T N 8.135 122.676 114.554 -0.020 0.000 2.744 16 T HA 0.569 4.931 4.350 0.020 0.000 0.291 16 T C -0.185 174.456 174.700 -0.097 0.000 0.957 16 T CA 0.108 62.146 62.100 -0.103 0.000 1.002 16 T CB 0.417 69.218 68.868 -0.113 0.000 0.919 16 T HN 0.508 nan 8.240 nan 0.000 0.468 17 I N 3.674 124.147 120.570 -0.161 0.000 2.336 17 I HA 0.325 4.507 4.170 0.020 0.000 0.292 17 I C -0.875 175.156 176.117 -0.143 0.000 0.991 17 I CA -0.842 60.431 61.300 -0.045 0.000 1.227 17 I CB 0.923 38.922 38.000 -0.003 0.000 1.366 17 I HN 0.612 nan 8.210 nan 0.000 0.466 18 Y N 6.805 127.141 120.300 0.059 0.000 2.712 18 Y HA 0.381 4.939 4.550 0.012 0.000 0.328 18 Y C -2.344 173.576 175.900 0.034 0.000 0.995 18 Y CA -2.859 55.270 58.100 0.049 0.000 1.283 18 Y CB 0.521 39.013 38.460 0.054 0.000 1.092 18 Y HN 0.378 nan 8.280 nan 0.000 0.519 19 P HA 0.087 nan 4.420 nan 0.000 0.272 19 P C 0.321 177.589 177.300 -0.052 0.000 1.223 19 P CA -0.223 62.881 63.100 0.006 0.000 0.784 19 P CB 0.764 32.456 31.700 -0.013 0.000 0.923 20 T N -2.468 111.988 114.554 -0.163 0.000 2.732 20 T HA 0.153 4.515 4.350 0.020 0.000 0.287 20 T C 1.389 175.912 174.700 -0.295 0.000 0.993 20 T CA 0.212 62.210 62.100 -0.170 0.000 0.966 20 T CB -0.353 68.408 68.868 -0.179 0.000 1.047 20 T HN 0.499 nan 8.240 nan 0.000 0.527 21 T N -2.188 112.268 114.554 -0.164 0.000 3.055 21 T HA 0.161 4.523 4.350 0.020 0.000 0.265 21 T C 0.948 175.601 174.700 -0.078 0.000 1.111 21 T CA 0.557 62.609 62.100 -0.080 0.000 1.118 21 T CB -0.771 68.097 68.868 -0.001 0.000 0.909 21 T HN 0.971 nan 8.240 nan 0.000 0.501 22 T N -0.710 113.749 114.554 -0.158 0.000 2.924 22 T HA 0.706 5.068 4.350 0.020 0.000 0.291 22 T C -1.205 173.434 174.700 -0.102 0.000 1.045 22 T CA -1.059 61.001 62.100 -0.066 0.000 1.015 22 T CB 2.680 71.513 68.868 -0.059 0.000 1.103 22 T HN 0.287 nan 8.240 nan 0.000 0.496 23 E N 1.376 121.573 120.200 -0.004 0.000 2.288 23 E HA 0.535 4.897 4.350 0.020 0.000 0.268 23 E C -2.145 174.451 176.600 -0.008 0.000 0.885 23 E CA -1.936 54.461 56.400 -0.006 0.000 0.767 23 E CB 1.335 31.075 29.700 0.066 0.000 1.220 23 E HN 0.645 nan 8.360 nan 0.000 0.427 24 P HA 0.059 nan 4.420 nan 0.000 0.271 24 P C -0.587 176.657 177.300 -0.093 0.000 1.233 24 P CA -0.215 62.868 63.100 -0.029 0.000 0.789 24 P CB 0.944 32.637 31.700 -0.012 0.000 0.951 25 T N 0.289 114.761 114.554 -0.137 0.000 2.916 25 T HA 0.408 4.770 4.350 0.020 0.000 0.292 25 T C -0.365 174.142 174.700 -0.321 0.000 1.064 25 T CA -0.615 61.315 62.100 -0.283 0.000 1.011 25 T CB 1.113 69.741 68.868 -0.401 0.000 1.152 25 T HN 0.342 nan 8.240 nan 0.000 0.510 26 N N 0.306 118.786 118.700 -0.368 0.000 2.518 26 N HA 0.644 5.396 4.740 0.020 0.000 0.284 26 N C -1.611 173.734 175.510 -0.275 0.000 1.230 26 N CA -0.334 52.615 53.050 -0.168 0.000 0.941 26 N CB 0.744 39.168 38.487 -0.106 0.000 1.219 26 N HN 0.550 nan 8.380 nan 0.000 0.560 27 Y N -1.177 119.314 120.300 0.319 0.000 2.545 27 Y HA 0.607 5.170 4.550 0.021 0.000 0.348 27 Y C -0.532 175.516 175.900 0.247 0.000 1.002 27 Y CA -0.862 57.395 58.100 0.262 0.000 1.039 27 Y CB 1.671 40.226 38.460 0.157 0.000 1.271 27 Y HN 0.011 nan 8.280 nan 0.000 0.467 28 V N 2.900 122.955 119.914 0.235 0.000 2.531 28 V HA 0.435 4.567 4.120 0.020 0.000 0.301 28 V C -0.916 175.186 176.094 0.013 0.000 1.034 28 V CA -0.962 61.302 62.300 -0.059 0.000 0.865 28 V CB 1.898 33.382 31.823 -0.565 0.000 0.995 28 V HN 0.533 nan 8.190 nan 0.000 0.424 29 V N 5.213 125.162 119.914 0.058 0.000 2.383 29 V HA 0.324 4.456 4.120 0.020 0.000 0.275 29 V C -0.675 175.475 176.094 0.094 0.000 1.036 29 V CA -0.576 61.783 62.300 0.100 0.000 0.889 29 V CB 1.109 33.020 31.823 0.147 0.000 0.985 29 V HN 0.769 nan 8.190 nan 0.000 0.459 30 Y N 6.240 126.548 120.300 0.013 0.000 2.328 30 Y HA 0.658 5.224 4.550 0.026 0.000 0.337 30 Y C -0.595 175.360 175.900 0.092 0.000 1.008 30 Y CA -0.987 57.134 58.100 0.035 0.000 1.129 30 Y CB 1.226 39.719 38.460 0.056 0.000 1.185 30 Y HN 0.522 nan 8.280 nan 0.000 0.476 31 L N 7.778 128.629 121.223 -0.620 0.000 2.298 31 L HA 0.339 4.691 4.340 0.020 0.000 0.284 31 L C -0.239 176.203 176.870 -0.714 0.000 1.013 31 L CA -1.079 53.477 54.840 -0.473 0.000 0.824 31 L CB 0.844 42.727 42.059 -0.293 0.000 1.221 31 L HN 0.801 nan 8.230 nan 0.000 0.418 32 H N 1.312 120.174 119.070 -0.347 0.000 2.639 32 H HA 0.599 5.167 4.556 0.020 0.000 0.373 32 H C 0.424 175.749 175.328 -0.004 0.000 1.372 32 H CA -0.246 55.669 56.048 -0.222 0.000 1.448 32 H CB 0.493 30.240 29.762 -0.025 0.000 1.544 32 H HN 0.531 nan 8.280 nan 0.000 0.615 33 G N -2.519 106.433 108.800 0.254 0.000 2.532 33 G HA2 0.451 4.423 3.960 0.020 0.000 0.291 33 G HA3 0.451 4.423 3.960 0.020 0.000 0.291 33 G C 0.444 175.385 174.900 0.068 0.000 1.349 33 G CA -0.943 44.255 45.100 0.163 0.000 1.038 33 G HN 1.534 nan 8.290 nan 0.000 0.518 34 G N -2.381 106.302 108.800 -0.194 0.000 2.148 34 G HA2 0.442 4.414 3.960 0.020 0.000 0.120 34 G HA3 0.442 4.414 3.960 0.020 0.000 0.120 34 G C 0.974 175.519 174.900 -0.592 0.000 1.034 34 G CA 0.582 45.163 45.100 -0.864 0.000 0.710 34 G HN 2.578 nan 8.290 nan 0.000 0.495 38 Y N 1.401 121.752 120.300 0.084 0.000 2.698 38 Y HA 0.857 5.419 4.550 0.019 0.000 0.332 38 Y C 0.248 176.205 175.900 0.096 0.000 1.119 38 Y CA -0.511 57.650 58.100 0.101 0.000 1.109 38 Y CB 1.027 39.580 38.460 0.155 0.000 1.308 38 Y HN 0.249 nan 8.280 nan 0.000 0.499 39 G N -0.098 108.714 108.800 0.021 0.000 2.549 39 G HA2 0.372 4.344 3.960 0.020 0.000 0.404 39 G HA3 0.372 4.344 3.960 0.020 0.000 0.404 39 G C -0.866 173.707 174.900 -0.544 0.000 1.292 39 G CA -0.373 44.580 45.100 -0.246 0.000 0.935 39 G HN 1.577 nan 8.290 nan 0.000 0.512 40 T N -1.121 112.868 114.554 -0.943 0.000 3.012 40 T HA 0.560 4.921 4.350 0.020 0.000 0.330 40 T C 1.327 175.615 174.700 -0.687 0.000 1.321 40 T CA 0.702 62.311 62.100 -0.818 0.000 1.067 40 T CB 1.210 69.878 68.868 -0.333 0.000 1.235 40 T HN 1.393 nan 8.240 nan 0.000 0.479 41 K N 1.767 121.997 120.400 -0.284 0.000 2.218 41 K HA -0.074 4.258 4.320 0.020 0.000 0.205 41 K C 1.588 178.294 176.600 0.177 0.000 1.046 41 K CA 2.080 58.469 56.287 0.171 0.000 0.933 41 K CB -0.307 32.311 32.500 0.198 0.000 0.728 41 K HN 0.315 nan 8.250 nan 0.000 0.454 42 S N 2.144 117.862 115.700 0.031 0.000 2.547 42 S HA -0.086 4.396 4.470 0.020 0.000 0.235 42 S C 0.949 175.590 174.600 0.067 0.000 0.980 42 S CA 1.159 59.390 58.200 0.052 0.000 0.941 42 S CB -0.302 62.883 63.200 -0.025 0.000 0.763 42 S HN 0.625 nan 8.310 nan 0.000 0.532 43 D N 0.981 121.431 120.400 0.084 0.000 2.363 43 D HA -0.034 4.618 4.640 0.020 0.000 0.226 43 D C 0.543 176.903 176.300 0.099 0.000 1.020 43 D CA -0.146 53.916 54.000 0.103 0.000 0.892 43 D CB -0.451 40.419 40.800 0.117 0.000 0.900 43 D HN 0.269 nan 8.370 nan 0.000 0.531 44 L N 1.619 122.878 121.223 0.060 0.000 2.562 44 L HA 0.261 4.613 4.340 0.020 0.000 0.271 44 L C -2.376 174.401 176.870 -0.156 0.000 1.167 44 L CA -1.456 53.244 54.840 -0.233 0.000 0.917 44 L CB -0.078 41.708 42.059 -0.454 0.000 1.187 44 L HN -0.205 nan 8.230 nan 0.000 0.482 45 P HA 0.055 nan 4.420 nan 0.000 0.268 45 P C 0.288 177.538 177.300 -0.083 0.000 1.205 45 P CA -0.125 62.937 63.100 -0.063 0.000 0.771 45 P CB 0.758 32.449 31.700 -0.014 0.000 0.858 46 E N 2.596 122.770 120.200 -0.043 0.000 2.114 46 E HA -0.282 4.080 4.350 0.020 0.000 0.199 46 E C 1.152 177.737 176.600 -0.025 0.000 1.008 46 E CA 1.992 58.367 56.400 -0.041 0.000 0.810 46 E CB -0.345 29.354 29.700 -0.002 0.000 0.739 46 E HN 0.418 nan 8.360 nan 0.000 0.456 47 E N -0.404 119.814 120.200 0.031 0.000 2.106 47 E HA -0.085 4.277 4.350 0.020 0.000 0.192 47 E C 1.848 178.557 176.600 0.181 0.000 0.984 47 E CA 0.971 57.443 56.400 0.120 0.000 0.806 47 E CB -0.289 29.482 29.700 0.118 0.000 0.750 47 E HN 0.285 nan 8.360 nan 0.000 0.458 48 L N 0.970 122.278 121.223 0.141 0.000 2.072 48 L HA -0.069 4.283 4.340 0.020 0.000 0.205 48 L C 2.012 178.767 176.870 -0.191 0.000 1.079 48 L CA 1.730 56.488 54.840 -0.137 0.000 0.752 48 L CB -0.380 41.567 42.059 -0.187 0.000 0.906 48 L HN -0.069 nan 8.230 nan 0.000 0.436 49 K N 0.181 120.486 120.400 -0.159 0.000 2.020 49 K HA -0.287 4.045 4.320 0.020 0.000 0.212 49 K C 2.100 178.658 176.600 -0.069 0.000 1.050 49 K CA 2.134 58.312 56.287 -0.181 0.000 0.929 49 K CB -0.261 31.954 32.500 -0.475 0.000 0.714 49 K HN 0.459 nan 8.250 nan 0.000 0.443 50 E N 0.783 120.942 120.200 -0.069 0.000 2.153 50 E HA -0.158 4.204 4.350 0.020 0.000 0.194 50 E C 2.039 178.623 176.600 -0.026 0.000 0.988 50 E CA 0.836 57.224 56.400 -0.021 0.000 0.811 50 E CB -0.366 29.331 29.700 -0.004 0.000 0.746 50 E HN 0.240 nan 8.360 nan 0.000 0.466 51 L N -0.299 120.858 121.223 -0.110 0.000 2.017 51 L HA -0.086 4.266 4.340 0.020 0.000 0.208 51 L C 2.007 178.777 176.870 -0.167 0.000 1.073 51 L CA 1.693 56.406 54.840 -0.212 0.000 0.745 51 L CB -0.835 40.962 42.059 -0.436 0.000 0.894 51 L HN 0.186 nan 8.230 nan 0.000 0.432 52 F N -0.407 119.544 119.950 0.002 0.000 2.075 52 F HA -0.216 4.322 4.527 0.019 0.000 0.297 52 F C 2.734 178.629 175.800 0.158 0.000 1.113 52 F CA 1.786 59.851 58.000 0.109 0.000 1.218 52 F CB -1.698 37.352 39.000 0.084 0.000 0.984 52 F HN 0.253 nan 8.300 nan 0.000 0.472 53 T N -2.422 112.283 114.554 0.253 0.000 2.821 53 T HA -0.165 4.197 4.350 0.020 0.000 0.267 53 T C 2.133 176.881 174.700 0.080 0.000 1.046 53 T CA 1.279 63.466 62.100 0.145 0.000 1.139 53 T CB -1.036 67.887 68.868 0.093 0.000 0.871 53 T HN 0.306 nan 8.240 nan 0.000 0.454 54 S N 1.861 117.599 115.700 0.063 0.000 2.442 54 S HA -0.032 4.450 4.470 0.020 0.000 0.236 54 S C 1.714 176.329 174.600 0.026 0.000 1.007 54 S CA 0.627 58.843 58.200 0.028 0.000 0.965 54 S CB -0.596 62.612 63.200 0.014 0.000 0.773 54 S HN 0.512 nan 8.310 nan 0.000 0.504 55 N N 1.104 119.852 118.700 0.080 0.000 2.235 55 N HA 0.226 4.978 4.740 0.020 0.000 0.209 55 N C 0.986 176.464 175.510 -0.052 0.000 1.122 55 N CA 0.688 53.788 53.050 0.084 0.000 0.845 55 N CB 0.719 39.329 38.487 0.205 0.000 1.004 55 N HN 0.677 nan 8.380 nan 0.000 0.499 56 G N 0.557 109.300 108.800 -0.096 0.000 2.132 56 G HA2 -0.264 3.708 3.960 0.020 0.000 0.234 56 G HA3 -0.264 3.708 3.960 0.020 0.000 0.234 56 G C -0.665 173.962 174.900 -0.455 0.000 0.989 56 G CA -0.257 44.673 45.100 -0.285 0.000 0.676 56 G HN 0.330 nan 8.290 nan 0.000 0.522 57 Y N 1.078 121.401 120.300 0.039 0.000 2.342 57 Y HA 0.554 5.114 4.550 0.017 0.000 0.338 57 Y C 1.070 176.964 175.900 -0.010 0.000 0.965 57 Y CA -0.565 57.553 58.100 0.031 0.000 1.159 57 Y CB 1.494 40.060 38.460 0.176 0.000 1.157 57 Y HN 0.047 nan 8.280 nan 0.000 0.486 58 T N 4.044 118.574 114.554 -0.039 0.000 2.853 58 T HA 0.206 4.568 4.350 0.020 0.000 0.298 58 T C 0.075 174.876 174.700 0.168 0.000 0.978 58 T CA -0.241 61.860 62.100 0.002 0.000 1.152 58 T CB 0.096 68.853 68.868 -0.185 0.000 0.914 58 T HN 0.280 nan 8.240 nan 0.000 0.539 59 V N 6.073 126.115 119.914 0.214 0.000 2.465 59 V HA 0.339 4.471 4.120 0.020 0.000 0.279 59 V C 0.185 176.455 176.094 0.294 0.000 1.045 59 V CA -0.581 61.845 62.300 0.210 0.000 0.938 59 V CB 1.008 32.911 31.823 0.134 0.000 0.986 59 V HN 0.688 nan 8.190 nan 0.000 0.467 60 L N 5.089 126.450 121.223 0.230 0.000 2.337 60 L HA 0.644 4.996 4.340 0.020 0.000 0.269 60 L C 0.358 177.355 176.870 0.213 0.000 1.018 60 L CA -0.414 54.538 54.840 0.185 0.000 0.876 60 L CB 1.281 43.394 42.059 0.091 0.000 1.236 60 L HN 0.695 nan 8.230 nan 0.000 0.436 61 A N 4.030 127.017 122.820 0.279 0.000 2.269 61 A HA 0.616 4.948 4.320 0.020 0.000 0.302 61 A C -0.740 176.978 177.584 0.224 0.000 1.266 61 A CA -0.294 51.959 52.037 0.360 0.000 0.894 61 A CB 0.663 19.944 19.000 0.467 0.000 1.147 61 A HN 0.542 nan 8.150 nan 0.000 0.537 62 L N 2.555 123.895 121.223 0.196 0.000 2.334 62 L HA 0.520 4.872 4.340 0.020 0.000 0.276 62 L C -0.660 176.305 176.870 0.159 0.000 1.014 62 L CA -0.375 54.539 54.840 0.123 0.000 0.815 62 L CB 1.584 43.700 42.059 0.096 0.000 1.268 62 L HN 0.622 nan 8.230 nan 0.000 0.428 63 D N 2.547 123.008 120.400 0.102 0.000 2.372 63 D HA 0.309 4.961 4.640 0.020 0.000 0.243 63 D C -0.992 175.501 176.300 0.322 0.000 1.121 63 D CA 0.844 54.940 54.000 0.159 0.000 0.898 63 D CB 0.662 41.541 40.800 0.133 0.000 1.202 63 D HN 0.432 nan 8.370 nan 0.000 0.428 64 Y N -1.460 119.032 120.300 0.319 0.000 2.588 64 Y HA 0.522 5.084 4.550 0.020 0.000 0.343 64 Y C -0.742 175.272 175.900 0.190 0.000 1.065 64 Y CA -1.393 56.877 58.100 0.284 0.000 1.038 64 Y CB 0.426 38.922 38.460 0.058 0.000 1.297 64 Y HN 0.138 nan 8.280 nan 0.000 0.467 65 L N 2.899 124.239 121.223 0.195 0.000 2.467 65 L HA 0.297 4.649 4.340 0.020 0.000 0.270 65 L C -0.378 176.540 176.870 0.081 0.000 1.205 65 L CA -0.212 54.556 54.840 -0.119 0.000 0.828 65 L CB 0.406 42.279 42.059 -0.310 0.000 1.101 65 L HN 0.604 nan 8.230 nan 0.000 0.479 66 L N 1.842 123.058 121.223 -0.012 0.000 2.346 66 L HA 0.639 4.991 4.340 0.020 0.000 0.274 66 L C 0.114 177.004 176.870 0.034 0.000 1.007 66 L CA -0.652 54.233 54.840 0.074 0.000 0.818 66 L CB 1.804 43.905 42.059 0.070 0.000 1.284 66 L HN 0.672 nan 8.230 nan 0.000 0.424 67 A N 3.396 126.285 122.820 0.114 0.000 2.304 67 A HA 0.545 4.877 4.320 0.020 0.000 0.271 67 A C -1.777 175.826 177.584 0.031 0.000 1.091 67 A CA -1.204 50.891 52.037 0.097 0.000 0.812 67 A CB 0.064 19.238 19.000 0.291 0.000 1.056 67 A HN 0.626 nan 8.150 nan 0.000 0.489 68 P HA -0.050 nan 4.420 nan 0.000 0.241 68 P C 0.291 177.474 177.300 -0.194 0.000 1.191 68 P CA 0.634 63.584 63.100 -0.250 0.000 0.771 68 P CB -0.024 31.232 31.700 -0.740 0.000 0.929 69 N N -0.041 118.557 118.700 -0.170 0.000 2.137 69 N HA -0.085 4.667 4.740 0.020 0.000 0.190 69 N C 0.349 175.751 175.510 -0.181 0.000 1.017 69 N CA 1.352 54.304 53.050 -0.164 0.000 0.859 69 N CB -0.890 37.509 38.487 -0.147 0.000 1.002 69 N HN 0.156 nan 8.380 nan 0.000 0.428 70 T N 1.014 115.469 114.554 -0.165 0.000 2.848 70 T HA 0.319 4.681 4.350 0.020 0.000 0.285 70 T C -0.357 174.296 174.700 -0.080 0.000 0.995 70 T CA -0.929 61.049 62.100 -0.202 0.000 0.970 70 T CB 2.098 70.804 68.868 -0.270 0.000 0.976 70 T HN -0.186 nan 8.240 nan 0.000 0.441 71 K N 2.184 122.555 120.400 -0.048 0.000 2.126 71 K HA 0.422 4.754 4.320 0.020 0.000 0.257 71 K C 1.499 178.142 176.600 0.072 0.000 1.007 71 K CA -0.803 55.500 56.287 0.027 0.000 0.928 71 K CB 0.811 33.327 32.500 0.027 0.000 1.013 71 K HN 0.503 nan 8.250 nan 0.000 0.473 72 I N 1.338 121.945 120.570 0.062 0.000 2.226 72 I HA -0.330 3.852 4.170 0.020 0.000 0.245 72 I C 1.839 178.041 176.117 0.142 0.000 1.100 72 I CA 1.525 62.860 61.300 0.058 0.000 1.374 72 I CB -0.297 37.681 38.000 -0.038 0.000 1.057 72 I HN 0.666 nan 8.210 nan 0.000 0.413 73 D N 0.125 120.647 120.400 0.203 0.000 2.133 73 D HA -0.338 4.314 4.640 0.020 0.000 0.195 73 D C 1.941 178.285 176.300 0.073 0.000 0.997 73 D CA 2.029 56.095 54.000 0.109 0.000 0.840 73 D CB -0.837 40.016 40.800 0.088 0.000 0.947 73 D HN 0.522 nan 8.370 nan 0.000 0.452 74 H N 0.015 119.090 119.070 0.008 0.000 2.395 74 H HA 0.104 4.672 4.556 0.020 0.000 0.299 74 H C 2.393 177.710 175.328 -0.018 0.000 1.070 74 H CA 1.087 57.128 56.048 -0.012 0.000 1.356 74 H CB -0.035 29.713 29.762 -0.022 0.000 1.401 74 H HN 0.051 nan 8.280 nan 0.000 0.524 75 I N 0.315 120.988 120.570 0.171 0.000 2.163 75 I HA -0.319 3.863 4.170 0.020 0.000 0.243 75 I C 2.094 178.239 176.117 0.047 0.000 1.085 75 I CA 1.184 62.543 61.300 0.098 0.000 1.347 75 I CB -0.239 37.792 38.000 0.052 0.000 1.044 75 I HN 0.324 nan 8.210 nan 0.000 0.408 76 L N 0.034 121.261 121.223 0.006 0.000 2.027 76 L HA -0.204 4.148 4.340 0.020 0.000 0.206 76 L C 2.795 179.636 176.870 -0.049 0.000 1.074 76 L CA 1.288 56.097 54.840 -0.053 0.000 0.745 76 L CB -0.553 41.463 42.059 -0.071 0.000 0.898 76 L HN 0.202 nan 8.230 nan 0.000 0.433 77 R N -0.273 120.195 120.500 -0.053 0.000 2.083 77 R HA -0.168 4.184 4.340 0.020 0.000 0.237 77 R C 2.219 178.499 176.300 -0.033 0.000 1.137 77 R CA 2.121 58.175 56.100 -0.078 0.000 0.951 77 R CB -0.299 29.906 30.300 -0.158 0.000 0.851 77 R HN 0.226 nan 8.270 nan 0.000 0.434 78 T N 1.573 116.135 114.554 0.013 0.000 2.833 78 T HA -0.140 4.222 4.350 0.020 0.000 0.269 78 T C 1.578 176.365 174.700 0.146 0.000 1.054 78 T CA 1.154 63.324 62.100 0.117 0.000 1.135 78 T CB -0.192 68.802 68.868 0.210 0.000 0.869 78 T HN 0.151 nan 8.240 nan 0.000 0.466 79 L N 1.222 122.505 121.223 0.101 0.000 2.046 79 L HA -0.053 4.299 4.340 0.020 0.000 0.208 79 L C 2.428 179.337 176.870 0.065 0.000 1.077 79 L CA 1.832 56.724 54.840 0.087 0.000 0.747 79 L CB -1.260 40.795 42.059 -0.006 0.000 0.896 79 L HN 0.157 nan 8.230 nan 0.000 0.432 80 T N -0.642 113.923 114.554 0.018 0.000 2.708 80 T HA -0.233 4.129 4.350 0.020 0.000 0.266 80 T C 1.709 176.445 174.700 0.059 0.000 1.037 80 T CA 1.578 63.687 62.100 0.015 0.000 1.146 80 T CB -0.237 68.613 68.868 -0.031 0.000 0.865 80 T HN 0.510 nan 8.240 nan 0.000 0.435 81 E N 0.496 120.722 120.200 0.044 0.000 2.070 81 E HA -0.206 4.156 4.350 0.020 0.000 0.197 81 E C 2.134 178.756 176.600 0.037 0.000 1.004 81 E CA 1.713 58.136 56.400 0.040 0.000 0.805 81 E CB -0.160 29.570 29.700 0.050 0.000 0.744 81 E HN 0.413 nan 8.360 nan 0.000 0.451 82 T N 0.447 115.040 114.554 0.066 0.000 2.746 82 T HA -0.166 4.196 4.350 0.020 0.000 0.267 82 T C 1.419 176.096 174.700 -0.038 0.000 1.039 82 T CA 1.332 63.442 62.100 0.018 0.000 1.142 82 T CB -0.484 68.427 68.868 0.072 0.000 0.866 82 T HN 0.259 nan 8.240 nan 0.000 0.444 83 F N 1.822 121.711 119.950 -0.102 0.000 2.134 83 F HA -0.130 4.409 4.527 0.019 0.000 0.299 83 F C 2.584 178.272 175.800 -0.187 0.000 1.097 83 F CA 1.349 59.247 58.000 -0.170 0.000 1.264 83 F CB -0.324 38.562 39.000 -0.190 0.000 1.001 83 F HN 0.124 nan 8.300 nan 0.000 0.479 84 Q N 0.218 120.033 119.800 0.025 0.000 2.096 84 Q HA -0.222 4.130 4.340 0.020 0.000 0.204 84 Q C 2.320 178.213 176.000 -0.178 0.000 0.982 84 Q CA 2.090 57.863 55.803 -0.050 0.000 0.850 84 Q CB -0.399 28.344 28.738 0.009 0.000 0.901 84 Q HN 0.485 nan 8.270 nan 0.000 0.422 85 L N 0.037 121.162 121.223 -0.163 0.000 2.046 85 L HA -0.203 4.149 4.340 0.020 0.000 0.208 85 L C 2.384 179.093 176.870 -0.268 0.000 1.077 85 L CA 0.541 55.274 54.840 -0.178 0.000 0.747 85 L CB -0.424 41.552 42.059 -0.138 0.000 0.896 85 L HN 0.241 nan 8.230 nan 0.000 0.432 86 L N 0.455 121.456 121.223 -0.370 0.000 2.083 86 L HA -0.225 4.127 4.340 0.020 0.000 0.209 86 L C 2.180 178.700 176.870 -0.584 0.000 1.083 86 L CA 1.814 56.371 54.840 -0.472 0.000 0.752 86 L CB -0.638 41.085 42.059 -0.560 0.000 0.899 86 L HN 0.272 nan 8.230 nan 0.000 0.433 87 N N -0.617 117.652 118.700 -0.719 0.000 2.188 87 N HA -0.214 4.538 4.740 0.020 0.000 0.184 87 N C 1.822 177.126 175.510 -0.343 0.000 1.018 87 N CA 1.305 53.992 53.050 -0.604 0.000 0.858 87 N CB -0.010 38.149 38.487 -0.547 0.000 0.989 87 N HN 0.356 nan 8.380 nan 0.000 0.426 88 E N -0.036 120.005 120.200 -0.266 0.000 2.058 88 E HA -0.189 4.173 4.350 0.020 0.000 0.194 88 E C 1.629 178.128 176.600 -0.168 0.000 0.997 88 E CA 1.302 57.597 56.400 -0.174 0.000 0.801 88 E CB -0.094 29.522 29.700 -0.139 0.000 0.746 88 E HN 0.397 nan 8.360 nan 0.000 0.450 89 E N -0.938 119.143 120.200 -0.198 0.000 2.127 89 E HA 0.089 4.450 4.350 0.020 0.000 0.191 89 E C 1.543 178.040 176.600 -0.173 0.000 0.964 89 E CA 0.892 57.194 56.400 -0.163 0.000 0.832 89 E CB 0.214 29.819 29.700 -0.159 0.000 0.790 89 E HN 0.289 nan 8.360 nan 0.000 0.465 90 I N -0.925 119.490 120.570 -0.258 0.000 3.534 90 I HA 0.097 4.279 4.170 0.020 0.000 0.251 90 I C 1.896 177.726 176.117 -0.478 0.000 1.136 90 I CA 0.027 61.151 61.300 -0.292 0.000 1.475 90 I CB 0.025 37.848 38.000 -0.294 0.000 1.526 90 I HN -0.041 nan 8.210 nan 0.000 0.454 91 I N 0.747 120.906 120.570 -0.685 0.000 2.315 91 I HA -0.239 3.943 4.170 0.020 0.000 0.248 91 I C 0.505 176.416 176.117 -0.342 0.000 1.117 91 I CA 0.927 61.731 61.300 -0.827 0.000 1.404 91 I CB -0.408 37.152 38.000 -0.734 0.000 1.071 91 I HN 0.351 nan 8.210 nan 0.000 0.419 92 Q N 1.560 121.207 119.800 -0.255 0.000 2.435 92 Q HA -0.279 4.073 4.340 0.020 0.000 0.312 92 Q C -0.198 175.775 176.000 -0.045 0.000 1.333 92 Q CA 0.485 56.216 55.803 -0.120 0.000 0.883 92 Q CB -1.604 27.091 28.738 -0.071 0.000 1.170 92 Q HN 0.590 nan 8.270 nan 0.000 0.443 93 N N -2.016 116.661 118.700 -0.038 0.000 2.828 93 N HA -0.169 4.583 4.740 0.020 0.000 0.248 93 N C -0.240 175.339 175.510 0.115 0.000 1.044 93 N CA 1.372 54.453 53.050 0.052 0.000 0.851 93 N CB -0.425 38.086 38.487 0.040 0.000 1.136 93 N HN 0.501 nan 8.380 nan 0.000 0.572 94 Q N 0.503 120.382 119.800 0.133 0.000 2.396 94 Q HA 0.230 4.582 4.340 0.020 0.000 0.221 94 Q C 0.525 176.713 176.000 0.314 0.000 1.025 94 Q CA 0.047 55.979 55.803 0.215 0.000 0.946 94 Q CB 0.747 29.668 28.738 0.305 0.000 1.224 94 Q HN 0.166 nan 8.270 nan 0.000 0.539 95 S N 0.822 116.683 115.700 0.267 0.000 2.533 95 S HA 0.342 4.823 4.470 0.020 0.000 0.282 95 S C -0.880 173.935 174.600 0.359 0.000 1.304 95 S CA -0.355 57.983 58.200 0.231 0.000 1.063 95 S CB -0.308 62.984 63.200 0.153 0.000 0.881 95 S HN 0.375 nan 8.310 nan 0.000 0.493 96 F N 1.735 121.758 119.950 0.122 0.000 2.613 96 F HA 0.868 5.406 4.527 0.019 0.000 0.310 96 F C 0.032 175.680 175.800 -0.254 0.000 1.085 96 F CA -0.967 57.075 58.000 0.070 0.000 0.945 96 F CB 0.835 39.910 39.000 0.124 0.000 1.298 96 F HN 0.604 nan 8.300 nan 0.000 0.455 97 G N 1.662 110.138 108.800 -0.541 0.000 2.597 97 G HA2 0.740 4.712 3.960 0.020 0.000 0.317 97 G HA3 0.740 4.712 3.960 0.020 0.000 0.317 97 G C -1.822 172.803 174.900 -0.459 0.000 1.230 97 G CA -1.204 43.152 45.100 -1.240 0.000 0.996 97 G HN 0.811 nan 8.290 nan 0.000 0.490 98 L N -0.847 120.134 121.223 -0.402 0.000 2.341 98 L HA 0.660 5.012 4.340 0.020 0.000 0.267 98 L C -0.716 176.115 176.870 -0.065 0.000 1.009 98 L CA -0.901 53.858 54.840 -0.136 0.000 0.819 98 L CB 2.390 44.385 42.059 -0.107 0.000 1.323 98 L HN 0.590 nan 8.230 nan 0.000 0.425 99 C N 1.262 120.568 119.300 0.011 0.000 2.608 99 C HA 0.909 5.381 4.460 0.020 0.000 0.325 99 C C -0.100 174.955 174.990 0.108 0.000 1.147 99 C CA -0.217 58.905 59.018 0.173 0.000 1.359 99 C CB 0.764 28.708 27.740 0.339 0.000 1.912 99 C HN 0.932 nan 8.230 nan 0.000 0.466 100 G N 4.022 112.878 108.800 0.094 0.000 2.591 100 G HA2 0.686 4.658 3.960 0.020 0.000 0.306 100 G HA3 0.686 4.658 3.960 0.020 0.000 0.306 100 G C -1.609 173.285 174.900 -0.010 0.000 1.334 100 G CA -0.585 44.469 45.100 -0.076 0.000 0.981 100 G HN 0.977 nan 8.290 nan 0.000 0.491 101 R N 2.390 122.826 120.500 -0.107 0.000 2.310 101 R HA 0.548 4.900 4.340 0.020 0.000 0.324 101 R C 0.898 177.164 176.300 -0.058 0.000 0.955 101 R CA 0.421 56.457 56.100 -0.107 0.000 0.830 101 R CB 0.869 31.175 30.300 0.009 0.000 1.154 101 R HN 0.867 nan 8.270 nan 0.000 0.458 102 S N 3.166 118.832 115.700 -0.056 0.000 4.150 102 S HA -0.412 4.070 4.470 0.020 0.000 0.551 102 S C 1.434 176.072 174.600 0.063 0.000 1.874 102 S CA 1.785 60.147 58.200 0.269 0.000 4.241 102 S CB -1.576 61.968 63.200 0.572 0.000 0.292 102 S HN 0.937 nan 8.310 nan 0.000 0.469 103 A N 1.282 124.189 122.820 0.147 0.000 1.978 103 A HA 0.137 4.469 4.320 0.020 0.000 0.220 103 A C 2.599 180.064 177.584 -0.199 0.000 1.170 103 A CA 2.506 54.529 52.037 -0.023 0.000 0.636 103 A CB -1.662 17.404 19.000 0.110 0.000 0.810 103 A HN 1.674 nan 8.150 nan 0.000 0.448 104 G N -0.579 108.116 108.800 -0.175 0.000 2.450 104 G HA2 -0.018 3.954 3.960 0.020 0.000 0.220 104 G HA3 -0.018 3.954 3.960 0.020 0.000 0.220 104 G C 1.459 176.205 174.900 -0.258 0.000 1.130 104 G CA 1.271 46.203 45.100 -0.280 0.000 0.760 104 G HN 0.703 nan 8.290 nan 0.000 0.557 105 G N -0.207 108.464 108.800 -0.215 0.000 2.402 105 G HA2 -0.232 3.740 3.960 0.020 0.000 0.216 105 G HA3 -0.232 3.740 3.960 0.020 0.000 0.216 105 G C 1.599 176.360 174.900 -0.231 0.000 1.162 105 G CA 1.053 46.041 45.100 -0.187 0.000 0.777 105 G HN 0.428 nan 8.290 nan 0.000 0.539 106 Y N 1.081 121.062 120.300 -0.531 0.000 2.145 106 Y HA 0.072 4.634 4.550 0.019 0.000 0.286 106 Y C 1.608 177.327 175.900 -0.302 0.000 1.145 106 Y CA 0.402 58.207 58.100 -0.492 0.000 1.148 106 Y CB -0.421 37.555 38.460 -0.807 0.000 0.981 106 Y HN 0.044 nan 8.280 nan 0.000 0.507 110 Q N 0.701 120.321 119.800 -0.300 0.000 2.084 110 Q HA -0.126 4.226 4.340 0.020 0.000 0.202 110 Q C 2.090 177.952 176.000 -0.230 0.000 0.978 110 Q CA 1.782 57.409 55.803 -0.293 0.000 0.844 110 Q CB -0.025 28.416 28.738 -0.495 0.000 0.898 110 Q HN 0.360 nan 8.270 nan 0.000 0.426 111 L N 0.897 121.955 121.223 -0.275 0.000 2.046 111 L HA -0.148 4.204 4.340 0.020 0.000 0.208 111 L C 2.105 178.785 176.870 -0.315 0.000 1.077 111 L CA 1.993 56.668 54.840 -0.275 0.000 0.747 111 L CB -1.045 40.838 42.059 -0.294 0.000 0.896 111 L HN 0.120 nan 8.230 nan 0.000 0.432 112 T N -0.159 114.165 114.554 -0.382 0.000 2.665 112 T HA -0.289 4.073 4.350 0.020 0.000 0.268 112 T C 1.873 176.306 174.700 -0.446 0.000 1.035 112 T CA 1.952 63.719 62.100 -0.556 0.000 1.151 112 T CB -0.289 67.993 68.868 -0.977 0.000 0.862 112 T HN 0.393 nan 8.240 nan 0.000 0.438 113 K N 0.419 120.689 120.400 -0.217 0.000 2.032 113 K HA -0.198 4.134 4.320 0.020 0.000 0.209 113 K C 2.422 178.989 176.600 -0.056 0.000 1.048 113 K CA 1.300 57.608 56.287 0.034 0.000 0.927 113 K CB -0.043 32.553 32.500 0.160 0.000 0.712 113 K HN 0.199 nan 8.250 nan 0.000 0.441 114 Q N 0.665 120.401 119.800 -0.108 0.000 2.079 114 Q HA -0.101 4.251 4.340 0.020 0.000 0.200 114 Q C 2.284 178.215 176.000 -0.115 0.000 0.974 114 Q CA 1.162 56.903 55.803 -0.103 0.000 0.840 114 Q CB -0.254 28.415 28.738 -0.115 0.000 0.898 114 Q HN 0.415 nan 8.270 nan 0.000 0.430 115 L N 0.566 121.682 121.223 -0.179 0.000 2.083 115 L HA -0.227 4.125 4.340 0.020 0.000 0.209 115 L C 2.483 179.289 176.870 -0.107 0.000 1.083 115 L CA 1.139 55.873 54.840 -0.176 0.000 0.752 115 L CB -0.495 41.386 42.059 -0.297 0.000 0.899 115 L HN 0.287 nan 8.230 nan 0.000 0.433 116 Q N -0.394 119.338 119.800 -0.114 0.000 2.152 116 Q HA -0.239 4.113 4.340 0.020 0.000 0.206 116 Q C 2.223 178.204 176.000 -0.031 0.000 0.985 116 Q CA 2.275 58.041 55.803 -0.062 0.000 0.863 116 Q CB -0.306 28.412 28.738 -0.032 0.000 0.904 116 Q HN 0.662 nan 8.270 nan 0.000 0.422 117 T N -1.893 112.642 114.554 -0.033 0.000 2.995 117 T HA -0.009 4.353 4.350 0.020 0.000 0.269 117 T C 1.428 176.118 174.700 -0.017 0.000 1.091 117 T CA 0.547 62.635 62.100 -0.021 0.000 1.128 117 T CB -0.001 68.853 68.868 -0.023 0.000 0.891 117 T HN 0.171 nan 8.240 nan 0.000 0.492 118 L N 0.865 122.077 121.223 -0.019 0.000 2.700 118 L HA 0.365 4.717 4.340 0.020 0.000 0.234 118 L C 0.262 177.138 176.870 0.010 0.000 1.156 118 L CA -0.369 54.468 54.840 -0.005 0.000 0.946 118 L CB -0.469 41.589 42.059 -0.002 0.000 1.216 118 L HN 0.189 nan 8.230 nan 0.000 0.493 119 N N 1.244 119.947 118.700 0.005 0.000 2.740 119 N HA -0.188 4.564 4.740 0.020 0.000 0.248 119 N C -0.179 175.356 175.510 0.043 0.000 1.062 119 N CA 0.790 53.850 53.050 0.016 0.000 0.704 119 N CB -1.123 37.375 38.487 0.019 0.000 0.968 119 N HN 0.351 nan 8.380 nan 0.000 0.547 120 L N 0.419 121.670 121.223 0.047 0.000 2.913 120 L HA 0.146 4.498 4.340 0.020 0.000 0.283 120 L C 0.081 177.025 176.870 0.123 0.000 1.336 120 L CA -0.188 54.736 54.840 0.141 0.000 0.815 120 L CB 0.807 42.965 42.059 0.166 0.000 1.188 120 L HN -0.090 nan 8.230 nan 0.000 0.551 121 T N 1.480 116.027 114.554 -0.011 0.000 2.853 121 T HA 0.160 4.522 4.350 0.020 0.000 0.298 121 T C -2.211 172.261 174.700 -0.380 0.000 0.978 121 T CA -0.752 61.257 62.100 -0.151 0.000 1.152 121 T CB 0.433 69.225 68.868 -0.126 0.000 0.914 121 T HN 0.034 nan 8.240 nan 0.000 0.539 122 P HA 0.097 nan 4.420 nan 0.000 0.269 122 P C 0.789 177.715 177.300 -0.623 0.000 1.215 122 P CA -0.327 62.163 63.100 -1.016 0.000 0.780 122 P CB 0.584 31.901 31.700 -0.638 0.000 0.898 123 Q N 1.255 120.676 119.800 -0.631 0.000 2.123 123 Q HA -0.034 4.318 4.340 0.020 0.000 0.199 123 Q C -0.057 175.946 176.000 0.005 0.000 0.966 123 Q CA 1.200 56.872 55.803 -0.218 0.000 0.845 123 Q CB 0.015 28.733 28.738 -0.033 0.000 0.907 123 Q HN 0.558 nan 8.270 nan 0.000 0.439 124 F N -2.570 117.305 119.950 -0.125 0.000 2.773 124 F HA 0.581 5.119 4.527 0.018 0.000 0.314 124 F C -2.006 173.829 175.800 0.059 0.000 1.160 124 F CA -1.462 56.561 58.000 0.039 0.000 0.920 124 F CB 0.904 39.967 39.000 0.106 0.000 1.323 124 F HN -0.274 nan 8.300 nan 0.000 0.457 125 L N 1.962 123.446 121.223 0.436 0.000 2.388 125 L HA 0.847 5.199 4.340 0.020 0.000 0.264 125 L C -1.336 175.728 176.870 0.323 0.000 0.998 125 L CA -1.351 53.620 54.840 0.219 0.000 0.817 125 L CB 2.270 44.390 42.059 0.101 0.000 1.338 125 L HN 0.607 nan 8.230 nan 0.000 0.414 126 V N 1.418 121.465 119.914 0.222 0.000 2.482 126 V HA 0.327 4.459 4.120 0.020 0.000 0.295 126 V C -0.728 175.398 176.094 0.053 0.000 1.026 126 V CA -0.586 61.797 62.300 0.138 0.000 0.856 126 V CB 1.763 33.770 31.823 0.306 0.000 1.001 126 V HN 0.750 nan 8.190 nan 0.000 0.424 127 N N 3.980 122.634 118.700 -0.077 0.000 2.444 127 N HA 0.475 5.227 4.740 0.020 0.000 0.262 127 N C -1.276 174.069 175.510 -0.275 0.000 0.974 127 N CA -0.307 52.687 53.050 -0.094 0.000 0.933 127 N CB 0.723 39.181 38.487 -0.047 0.000 1.137 127 N HN 0.418 nan 8.380 nan 0.000 0.498 128 F N 5.598 125.416 119.950 -0.220 0.000 2.334 128 F HA 0.194 4.734 4.527 0.022 0.000 0.365 128 F C -0.129 175.114 175.800 -0.928 0.000 1.124 128 F CA -0.532 57.102 58.000 -0.610 0.000 1.166 128 F CB -0.107 38.387 39.000 -0.843 0.000 1.355 128 F HN 0.500 nan 8.300 nan 0.000 0.532 129 Y N 0.296 120.699 120.300 0.173 0.000 3.225 129 Y HA -0.261 4.300 4.550 0.019 0.000 0.211 129 Y C 0.576 176.622 175.900 0.243 0.000 1.223 129 Y CA -0.365 57.866 58.100 0.218 0.000 1.284 129 Y CB -2.069 36.495 38.460 0.173 0.000 1.367 129 Y HN 0.538 nan 8.280 nan 0.000 0.566 130 G N 0.171 109.062 108.800 0.152 0.000 2.531 130 G HA2 0.581 4.553 3.960 0.020 0.000 0.253 130 G HA3 0.581 4.553 3.960 0.020 0.000 0.253 130 G C -0.639 174.333 174.900 0.120 0.000 1.439 130 G CA -0.438 44.667 45.100 0.008 0.000 1.056 130 G HN 0.891 nan 8.290 nan 0.000 0.555 131 Y N -4.526 115.784 120.300 0.017 0.000 2.656 131 Y HA 0.547 5.109 4.550 0.020 0.000 0.334 131 Y C 0.493 176.470 175.900 0.127 0.000 1.179 131 Y CA -0.462 57.518 58.100 -0.201 0.000 1.050 131 Y CB 1.141 39.144 38.460 -0.761 0.000 1.308 131 Y HN 0.537 nan 8.280 nan 0.000 0.456 132 T N -3.027 111.740 114.554 0.355 0.000 3.010 132 T HA 0.377 4.739 4.350 0.020 0.000 0.257 132 T C -0.415 174.590 174.700 0.509 0.000 1.020 132 T CA 0.767 63.108 62.100 0.401 0.000 0.938 132 T CB -0.226 68.839 68.868 0.328 0.000 1.049 132 T HN 0.812 nan 8.240 nan 0.000 0.522 133 D N -0.247 120.465 120.400 0.521 0.000 2.692 133 D HA 0.350 5.002 4.640 0.020 0.000 0.303 133 D C -0.109 176.373 176.300 0.304 0.000 1.278 133 D CA -1.028 53.256 54.000 0.474 0.000 0.852 133 D CB 0.399 41.467 40.800 0.446 0.000 1.375 133 D HN 0.016 nan 8.370 nan 0.000 0.453 134 L N 0.257 121.602 121.223 0.203 0.000 2.769 134 L HA 0.236 4.588 4.340 0.020 0.000 0.240 134 L C 1.288 178.202 176.870 0.073 0.000 1.163 134 L CA -0.271 54.524 54.840 -0.075 0.000 0.962 134 L CB -0.026 41.880 42.059 -0.254 0.000 1.258 134 L HN 0.359 nan 8.230 nan 0.000 0.513 135 E N 1.011 121.389 120.200 0.297 0.000 2.153 135 E HA -0.217 4.145 4.350 0.020 0.000 0.194 135 E C 1.979 178.666 176.600 0.145 0.000 0.988 135 E CA 1.371 57.913 56.400 0.237 0.000 0.811 135 E CB -0.211 29.628 29.700 0.232 0.000 0.746 135 E HN 0.637 nan 8.360 nan 0.000 0.466 136 F N 0.947 120.994 119.950 0.161 0.000 2.333 136 F HA -0.031 4.508 4.527 0.020 0.000 0.300 136 F C 2.126 177.950 175.800 0.041 0.000 1.083 136 F CA 0.549 58.616 58.000 0.111 0.000 1.395 136 F CB -1.004 38.093 39.000 0.161 0.000 1.056 136 F HN 0.004 nan 8.300 nan 0.000 0.529 137 I N -0.901 119.257 120.570 -0.686 0.000 3.291 137 I HA 0.005 4.187 4.170 0.020 0.000 0.279 137 I C 1.668 177.716 176.117 -0.114 0.000 1.294 137 I CA 0.822 61.856 61.300 -0.442 0.000 1.428 137 I CB -0.540 37.158 38.000 -0.504 0.000 1.070 137 I HN 0.098 nan 8.210 nan 0.000 0.478 138 K N 1.052 121.434 120.400 -0.030 0.000 2.296 138 K HA 0.102 4.434 4.320 0.020 0.000 0.200 138 K C 0.474 177.049 176.600 -0.041 0.000 1.048 138 K CA 0.363 56.629 56.287 -0.034 0.000 0.966 138 K CB 0.098 32.524 32.500 -0.123 0.000 0.754 138 K HN 0.365 nan 8.250 nan 0.000 0.466 139 E N 1.803 121.995 120.200 -0.015 0.000 2.301 139 E HA 0.133 4.495 4.350 0.020 0.000 0.275 139 E C -2.379 174.215 176.600 -0.011 0.000 1.030 139 E CA -2.295 54.106 56.400 0.003 0.000 0.852 139 E CB 0.877 30.608 29.700 0.052 0.000 1.060 139 E HN 0.037 nan 8.360 nan 0.000 0.401 140 P HA 0.105 nan 4.420 nan 0.000 0.267 140 P C -0.644 176.650 177.300 -0.010 0.000 1.205 140 P CA 0.274 63.356 63.100 -0.030 0.000 0.765 140 P CB 0.640 32.323 31.700 -0.029 0.000 0.828 141 R N 1.809 122.294 120.500 -0.024 0.000 2.628 141 R HA 0.475 4.827 4.340 0.020 0.000 0.288 141 R C -0.457 175.835 176.300 -0.014 0.000 0.980 141 R CA -1.010 55.089 56.100 -0.003 0.000 0.891 141 R CB 1.895 32.199 30.300 0.007 0.000 1.188 141 R HN 0.187 nan 8.270 nan 0.000 0.450 142 K N 3.518 123.922 120.400 0.008 0.000 2.367 142 K HA 0.327 4.659 4.320 0.020 0.000 0.263 142 K C -0.255 176.367 176.600 0.037 0.000 1.000 142 K CA -0.254 56.039 56.287 0.010 0.000 0.891 142 K CB 0.708 33.212 32.500 0.007 0.000 1.117 142 K HN 0.596 nan 8.250 nan 0.000 0.443 143 L N 2.934 124.189 121.223 0.054 0.000 2.526 143 L HA 0.363 4.715 4.340 0.020 0.000 0.210 143 L C 0.114 177.019 176.870 0.058 0.000 1.048 143 L CA -0.156 54.743 54.840 0.098 0.000 0.852 143 L CB 0.201 42.375 42.059 0.193 0.000 1.128 143 L HN 0.318 nan 8.230 nan 0.000 0.482 144 L N 1.069 122.307 121.223 0.024 0.000 2.305 144 L HA 0.276 4.628 4.340 0.020 0.000 0.284 144 L C 0.913 177.785 176.870 0.002 0.000 1.013 144 L CA -0.207 54.623 54.840 -0.017 0.000 0.819 144 L CB 2.232 44.243 42.059 -0.081 0.000 1.227 144 L HN 0.016 nan 8.230 nan 0.000 0.417 145 K N 2.138 122.543 120.400 0.008 0.000 2.057 145 K HA -0.145 4.187 4.320 0.020 0.000 0.206 145 K C 0.851 177.454 176.600 0.006 0.000 1.050 145 K CA 1.075 57.366 56.287 0.008 0.000 0.935 145 K CB 0.230 32.737 32.500 0.012 0.000 0.715 145 K HN 0.487 nan 8.250 nan 0.000 0.439 146 Q N 1.056 120.862 119.800 0.010 0.000 2.296 146 Q HA 0.249 4.601 4.340 0.020 0.000 0.262 146 Q C -1.349 174.661 176.000 0.017 0.000 0.981 146 Q CA -0.035 55.776 55.803 0.014 0.000 0.905 146 Q CB 1.325 30.075 28.738 0.019 0.000 1.186 146 Q HN 0.334 nan 8.270 nan 0.000 0.399 147 A N 5.726 128.556 122.820 0.017 0.000 2.491 147 A HA 0.269 4.601 4.320 0.020 0.000 0.261 147 A C -0.240 177.376 177.584 0.054 0.000 1.101 147 A CA -0.233 51.818 52.037 0.023 0.000 0.772 147 A CB -0.289 18.719 19.000 0.014 0.000 1.043 147 A HN 0.845 nan 8.150 nan 0.000 0.501 148 I N 3.228 123.852 120.570 0.089 0.000 2.416 148 I HA 0.117 4.299 4.170 0.020 0.000 0.288 148 I C 1.095 177.334 176.117 0.203 0.000 1.051 148 I CA 0.035 61.422 61.300 0.144 0.000 1.375 148 I CB 1.067 39.188 38.000 0.201 0.000 1.407 148 I HN 0.792 nan 8.210 nan 0.000 0.516 149 S N 4.852 120.625 115.700 0.122 0.000 2.632 149 S HA 0.417 4.899 4.470 0.020 0.000 0.267 149 S C 1.152 175.770 174.600 0.029 0.000 1.276 149 S CA -0.281 57.982 58.200 0.106 0.000 0.998 149 S CB 1.736 64.966 63.200 0.050 0.000 0.953 149 S HN 0.717 nan 8.310 nan 0.000 0.547 150 A N 1.348 124.182 122.820 0.023 0.000 1.940 150 A HA -0.107 4.225 4.320 0.020 0.000 0.219 150 A C 2.174 179.672 177.584 -0.144 0.000 1.176 150 A CA 1.738 53.687 52.037 -0.147 0.000 0.631 150 A CB -0.911 18.081 19.000 -0.013 0.000 0.814 150 A HN 0.921 nan 8.150 nan 0.000 0.446 151 K N -0.252 120.113 120.400 -0.059 0.000 2.032 151 K HA -0.207 4.125 4.320 0.020 0.000 0.209 151 K C 1.810 178.378 176.600 -0.052 0.000 1.048 151 K CA 1.853 58.114 56.287 -0.043 0.000 0.927 151 K CB -0.182 32.309 32.500 -0.015 0.000 0.712 151 K HN 0.666 nan 8.250 nan 0.000 0.441 152 E N -0.060 120.110 120.200 -0.050 0.000 2.338 152 E HA -0.160 4.202 4.350 0.020 0.000 0.197 152 E C 1.512 178.082 176.600 -0.051 0.000 1.007 152 E CA 1.104 57.486 56.400 -0.031 0.000 0.849 152 E CB -0.024 29.676 29.700 -0.001 0.000 0.774 152 E HN 0.504 nan 8.360 nan 0.000 0.506 153 I N -4.276 116.219 120.570 -0.126 0.000 4.227 153 I HA 0.374 4.556 4.170 0.020 0.000 0.334 153 I C 1.866 177.913 176.117 -0.115 0.000 1.341 153 I CA -0.078 61.140 61.300 -0.137 0.000 1.123 153 I CB 0.529 38.368 38.000 -0.268 0.000 1.097 153 I HN -0.151 nan 8.210 nan 0.000 0.399 154 A N 1.771 124.528 122.820 -0.105 0.000 1.948 154 A HA -0.021 4.311 4.320 0.020 0.000 0.220 154 A C 2.403 179.964 177.584 -0.039 0.000 1.177 154 A CA 1.980 53.976 52.037 -0.069 0.000 0.636 154 A CB -0.928 18.042 19.000 -0.051 0.000 0.815 154 A HN 0.615 nan 8.150 nan 0.000 0.449 155 A N -0.970 121.834 122.820 -0.027 0.000 2.235 155 A HA 0.347 4.679 4.320 0.020 0.000 0.208 155 A C 0.795 178.378 177.584 -0.002 0.000 1.172 155 A CA 0.002 52.033 52.037 -0.010 0.000 0.786 155 A CB -0.385 18.614 19.000 -0.001 0.000 0.804 155 A HN 0.459 nan 8.150 nan 0.000 0.479 156 I N 1.059 121.625 120.570 -0.006 0.000 2.352 156 I HA 0.105 4.287 4.170 0.020 0.000 0.290 156 I C -0.266 175.845 176.117 -0.011 0.000 1.036 156 I CA -0.585 60.719 61.300 0.007 0.000 1.336 156 I CB 0.999 39.012 38.000 0.022 0.000 1.407 156 I HN 0.132 nan 8.210 nan 0.000 0.497 157 D N 5.542 125.937 120.400 -0.009 0.000 2.390 157 D HA 0.044 4.696 4.640 0.020 0.000 0.249 157 D C 0.377 176.645 176.300 -0.053 0.000 1.144 157 D CA 0.284 54.268 54.000 -0.027 0.000 0.880 157 D CB 0.925 41.714 40.800 -0.020 0.000 1.182 157 D HN 0.488 nan 8.370 nan 0.000 0.451 158 Q N 1.651 121.403 119.800 -0.080 0.000 2.217 158 Q HA 0.073 4.425 4.340 0.020 0.000 0.217 158 Q C 1.138 177.063 176.000 -0.125 0.000 0.844 158 Q CA 0.261 55.983 55.803 -0.135 0.000 0.957 158 Q CB 0.805 29.427 28.738 -0.193 0.000 1.127 158 Q HN 0.705 nan 8.270 nan 0.000 0.503 159 T N -2.561 111.940 114.554 -0.089 0.000 3.042 159 T HA 0.174 4.536 4.350 0.020 0.000 0.245 159 T C 0.725 175.374 174.700 -0.085 0.000 1.029 159 T CA -0.033 62.018 62.100 -0.080 0.000 1.120 159 T CB 0.277 69.112 68.868 -0.055 0.000 0.917 159 T HN -0.106 nan 8.240 nan 0.000 0.467 160 K N 2.177 122.531 120.400 -0.077 0.000 2.098 160 K HA 0.531 4.863 4.320 0.020 0.000 0.258 160 K C -2.946 173.583 176.600 -0.119 0.000 0.973 160 K CA -2.519 53.719 56.287 -0.081 0.000 0.898 160 K CB 0.967 33.437 32.500 -0.050 0.000 1.057 160 K HN 0.063 nan 8.250 nan 0.000 0.447 161 P HA 0.003 nan 4.420 nan 0.000 0.268 161 P C -1.086 176.068 177.300 -0.242 0.000 1.205 161 P CA -0.184 62.761 63.100 -0.260 0.000 0.771 161 P CB 0.565 32.068 31.700 -0.330 0.000 0.858 162 V N 3.386 123.132 119.914 -0.280 0.000 2.525 162 V HA 0.224 4.356 4.120 0.020 0.000 0.299 162 V C -0.016 175.971 176.094 -0.179 0.000 1.034 162 V CA -0.240 61.965 62.300 -0.157 0.000 0.863 162 V CB 1.598 33.383 31.823 -0.065 0.000 0.999 162 V HN 0.712 nan 8.190 nan 0.000 0.423 163 W N 1.737 123.026 121.300 -0.018 0.000 2.812 163 W HA 0.273 4.945 4.660 0.020 0.000 0.263 163 W C 0.636 177.116 176.519 -0.065 0.000 1.284 163 W CA 0.231 57.560 57.345 -0.027 0.000 1.430 163 W CB 0.709 30.157 29.460 -0.020 0.000 1.088 163 W HN 0.632 nan 8.180 nan 0.000 0.623 164 D N -0.874 119.608 120.400 0.137 0.000 2.769 164 D HA 0.051 4.703 4.640 0.020 0.000 0.219 164 D C -1.911 174.370 176.300 -0.032 0.000 1.245 164 D CA -0.449 53.556 54.000 0.007 0.000 0.801 164 D CB 1.431 42.229 40.800 -0.004 0.000 1.598 164 D HN -0.233 nan 8.370 nan 0.000 0.485 165 D N 3.254 123.600 120.400 -0.090 0.000 2.513 165 D HA 0.333 4.985 4.640 0.020 0.000 0.295 165 D C -1.827 174.398 176.300 -0.124 0.000 1.202 165 D CA -1.851 52.123 54.000 -0.043 0.000 0.849 165 D CB 1.477 42.310 40.800 0.054 0.000 1.116 165 D HN 0.079 nan 8.370 nan 0.000 0.502 166 P HA -0.054 nan 4.420 nan 0.000 0.225 166 P C 0.455 177.414 177.300 -0.569 0.000 1.148 166 P CA 0.593 63.380 63.100 -0.523 0.000 0.779 166 P CB -0.001 31.216 31.700 -0.805 0.000 0.780 167 F N -0.726 119.255 119.950 0.050 0.000 2.668 167 F HA 0.337 4.874 4.527 0.017 0.000 0.301 167 F C 1.245 177.096 175.800 0.084 0.000 1.106 167 F CA -0.725 57.308 58.000 0.055 0.000 1.289 167 F CB -0.611 38.414 39.000 0.041 0.000 1.006 167 F HN -0.322 nan 8.300 nan 0.000 0.535 168 L N 0.074 121.436 121.223 0.231 0.000 3.843 168 L HA -0.346 4.005 4.340 0.020 0.000 0.411 168 L C 1.757 178.777 176.870 0.250 0.000 1.205 168 L CA 0.546 55.572 54.840 0.309 0.000 0.945 168 L CB -2.314 39.929 42.059 0.307 0.000 1.929 168 L HN 0.401 nan 8.230 nan 0.000 0.934 169 S N -0.652 115.185 115.700 0.228 0.000 2.453 169 S HA -0.067 4.415 4.470 0.020 0.000 0.231 169 S C 1.569 176.271 174.600 0.171 0.000 1.005 169 S CA 0.926 59.235 58.200 0.182 0.000 0.949 169 S CB -0.034 63.269 63.200 0.171 0.000 0.774 169 S HN 0.681 nan 8.310 nan 0.000 0.510 170 R N -0.638 119.986 120.500 0.207 0.000 2.317 170 R HA 0.229 4.581 4.340 0.020 0.000 0.208 170 R C 1.537 177.932 176.300 0.159 0.000 0.914 170 R CA 0.220 56.441 56.100 0.202 0.000 1.060 170 R CB -0.414 30.027 30.300 0.236 0.000 1.015 170 R HN 0.568 nan 8.270 nan 0.000 0.498 171 Y N 1.594 121.801 120.300 -0.155 0.000 2.114 171 Y HA -0.271 4.292 4.550 0.021 0.000 0.282 171 Y C 1.652 177.521 175.900 -0.053 0.000 1.165 171 Y CA 1.646 59.407 58.100 -0.565 0.000 1.148 171 Y CB -0.108 38.038 38.460 -0.524 0.000 0.972 171 Y HN 0.000 nan 8.280 nan 0.000 0.504 172 L N -0.624 120.662 121.223 0.104 0.000 2.141 172 L HA -0.182 4.170 4.340 0.020 0.000 0.209 172 L C 2.378 179.310 176.870 0.104 0.000 1.094 172 L CA 0.901 55.791 54.840 0.084 0.000 0.763 172 L CB -0.601 41.541 42.059 0.137 0.000 0.908 172 L HN 0.351 nan 8.230 nan 0.000 0.437 173 L N -0.925 120.382 121.223 0.140 0.000 2.056 173 L HA -0.251 4.101 4.340 0.020 0.000 0.207 173 L C 2.475 179.521 176.870 0.293 0.000 1.078 173 L CA 1.676 56.657 54.840 0.235 0.000 0.749 173 L CB -0.693 41.504 42.059 0.230 0.000 0.901 173 L HN 0.149 nan 8.230 nan 0.000 0.433 174 Y N -0.194 120.145 120.300 0.065 0.000 2.097 174 Y HA -0.307 4.255 4.550 0.021 0.000 0.282 174 Y C 2.756 178.524 175.900 -0.220 0.000 1.152 174 Y CA 2.301 60.376 58.100 -0.042 0.000 1.136 174 Y CB -0.599 37.841 38.460 -0.032 0.000 0.975 174 Y HN 0.363 nan 8.280 nan 0.000 0.498 175 H N -2.004 116.888 119.070 -0.296 0.000 2.423 175 H HA -0.166 4.402 4.556 0.020 0.000 0.297 175 H C 2.035 177.233 175.328 -0.217 0.000 1.075 175 H CA 1.630 57.453 56.048 -0.376 0.000 1.342 175 H CB -0.709 28.834 29.762 -0.364 0.000 1.395 175 H HN 0.492 nan 8.280 nan 0.000 0.530 176 Y N 2.411 122.646 120.300 -0.108 0.000 2.128 176 Y HA -0.298 4.264 4.550 0.020 0.000 0.284 176 Y C 2.922 178.689 175.900 -0.222 0.000 1.154 176 Y CA 1.946 59.983 58.100 -0.105 0.000 1.149 176 Y CB -0.236 38.210 38.460 -0.023 0.000 0.976 176 Y HN 0.189 nan 8.280 nan 0.000 0.505 177 S N -0.165 115.382 115.700 -0.255 0.000 2.382 177 S HA -0.213 4.269 4.470 0.020 0.000 0.228 177 S C 2.013 176.268 174.600 -0.575 0.000 1.027 177 S CA 1.554 59.386 58.200 -0.613 0.000 0.991 177 S CB -1.095 61.603 63.200 -0.836 0.000 0.823 177 S HN 0.549 nan 8.310 nan 0.000 0.469 178 I N 1.914 122.171 120.570 -0.521 0.000 2.142 178 I HA -0.224 3.958 4.170 0.020 0.000 0.240 178 I C 3.041 178.950 176.117 -0.347 0.000 1.078 178 I CA 1.708 62.737 61.300 -0.452 0.000 1.343 178 I CB -0.527 37.172 38.000 -0.502 0.000 1.046 178 I HN 0.377 nan 8.210 nan 0.000 0.405 179 Q N 0.112 119.720 119.800 -0.320 0.000 2.170 179 Q HA -0.203 4.149 4.340 0.020 0.000 0.203 179 Q C 1.685 177.492 176.000 -0.322 0.000 0.976 179 Q CA 1.001 56.646 55.803 -0.263 0.000 0.858 179 Q CB -0.018 28.594 28.738 -0.209 0.000 0.907 179 Q HN 0.507 nan 8.270 nan 0.000 0.433 180 Q N -1.121 118.398 119.800 -0.467 0.000 2.280 180 Q HA 0.233 4.585 4.340 0.020 0.000 0.201 180 Q C 0.386 176.169 176.000 -0.361 0.000 0.890 180 Q CA 0.423 55.943 55.803 -0.471 0.000 0.947 180 Q CB 1.085 29.376 28.738 -0.746 0.000 1.081 180 Q HN 0.365 nan 8.270 nan 0.000 0.502 181 A N 0.708 123.330 122.820 -0.330 0.000 2.872 181 A HA -0.193 4.139 4.320 0.020 0.000 0.273 181 A C 0.704 178.117 177.584 -0.286 0.000 1.442 181 A CA 0.888 52.768 52.037 -0.262 0.000 0.801 181 A CB -2.065 16.826 19.000 -0.181 0.000 1.031 181 A HN 0.414 nan 8.150 nan 0.000 0.582 182 L N -1.736 119.230 121.223 -0.428 0.000 2.693 182 L HA 0.163 4.515 4.340 0.020 0.000 0.235 182 L C 2.023 178.557 176.870 -0.561 0.000 1.127 182 L CA 0.341 54.889 54.840 -0.485 0.000 0.914 182 L CB 0.003 41.624 42.059 -0.729 0.000 1.193 182 L HN 0.504 nan 8.230 nan 0.000 0.502 183 L N 1.622 122.518 121.223 -0.545 0.000 2.012 183 L HA -0.087 4.265 4.340 0.020 0.000 0.210 183 L C -0.495 176.041 176.870 -0.556 0.000 1.073 183 L CA 2.335 56.798 54.840 -0.628 0.000 0.748 183 L CB -1.192 40.498 42.059 -0.615 0.000 0.891 183 L HN 0.076 nan 8.230 nan 0.000 0.431 184 P HA -0.190 nan 4.420 nan 0.000 0.215 184 P C 1.268 178.508 177.300 -0.101 0.000 1.153 184 P CA 1.648 64.603 63.100 -0.240 0.000 0.853 184 P CB -0.095 31.581 31.700 -0.040 0.000 0.788 185 H N -1.565 117.449 119.070 -0.092 0.000 2.353 185 H HA -0.115 4.453 4.556 0.020 0.000 0.300 185 H C 1.682 177.112 175.328 0.170 0.000 1.090 185 H CA 1.514 57.582 56.048 0.033 0.000 1.327 185 H CB -0.763 29.027 29.762 0.047 0.000 1.383 185 H HN -0.074 nan 8.280 nan 0.000 0.508 186 F N -0.418 119.459 119.950 -0.120 0.000 2.161 186 F HA -0.201 4.338 4.527 0.019 0.000 0.300 186 F C 1.778 177.535 175.800 -0.071 0.000 1.089 186 F CA 0.970 58.892 58.000 -0.130 0.000 1.282 186 F CB -1.003 37.909 39.000 -0.147 0.000 1.010 186 F HN 0.303 nan 8.300 nan 0.000 0.485 187 Y N -0.126 120.183 120.300 0.015 0.000 2.516 187 Y HA 0.209 4.771 4.550 0.020 0.000 0.291 187 Y C 2.220 178.013 175.900 -0.178 0.000 1.131 187 Y CA 0.266 58.294 58.100 -0.119 0.000 1.281 187 Y CB -0.937 37.362 38.460 -0.268 0.000 1.013 187 Y HN 0.176 nan 8.280 nan 0.000 0.554 188 G N 0.432 109.206 108.800 -0.044 0.000 2.160 188 G HA2 -0.277 3.695 3.960 0.020 0.000 0.244 188 G HA3 -0.277 3.695 3.960 0.020 0.000 0.244 188 G C 0.040 174.859 174.900 -0.135 0.000 1.022 188 G CA 0.091 45.137 45.100 -0.091 0.000 0.741 188 G HN 0.261 nan 8.290 nan 0.000 0.508 189 L N 0.357 121.401 121.223 -0.298 0.000 2.439 189 L HA 0.321 4.673 4.340 0.020 0.000 0.269 189 L C -1.425 175.381 176.870 -0.107 0.000 1.179 189 L CA -1.913 52.591 54.840 -0.560 0.000 0.828 189 L CB 0.296 41.569 42.059 -1.310 0.000 1.106 189 L HN -0.085 nan 8.230 nan 0.000 0.467 190 P HA -0.040 nan 4.420 nan 0.000 0.261 190 P C 0.108 177.624 177.300 0.360 0.000 1.173 190 P CA 0.280 63.547 63.100 0.278 0.000 0.760 190 P CB 0.441 32.365 31.700 0.374 0.000 0.783 191 E N 2.270 122.605 120.200 0.225 0.000 2.268 191 E HA -0.183 4.179 4.350 0.020 0.000 0.195 191 E C 1.325 178.013 176.600 0.147 0.000 0.995 191 E CA 0.753 57.269 56.400 0.192 0.000 0.836 191 E CB -0.185 29.595 29.700 0.133 0.000 0.763 191 E HN 0.526 nan 8.360 nan 0.000 0.491 192 N N 0.049 118.829 118.700 0.133 0.000 2.461 192 N HA -0.041 4.711 4.740 0.020 0.000 0.188 192 N C 1.250 176.744 175.510 -0.027 0.000 1.134 192 N CA 1.030 54.112 53.050 0.054 0.000 0.878 192 N CB 0.341 38.861 38.487 0.054 0.000 0.972 192 N HN 0.165 nan 8.380 nan 0.000 0.456 193 G N 0.091 108.865 108.800 -0.045 0.000 2.184 193 G HA2 -0.312 3.660 3.960 0.020 0.000 0.264 193 G HA3 -0.312 3.660 3.960 0.020 0.000 0.264 193 G C -0.340 174.177 174.900 -0.639 0.000 0.975 193 G CA 0.346 45.122 45.100 -0.540 0.000 0.642 193 G HN 0.634 nan 8.290 nan 0.000 0.536 194 D N 0.308 120.617 120.400 -0.152 0.000 2.402 194 D HA 0.314 4.966 4.640 0.020 0.000 0.235 194 D C 0.558 177.036 176.300 0.297 0.000 1.226 194 D CA -0.713 53.289 54.000 0.003 0.000 0.918 194 D CB -0.249 40.590 40.800 0.065 0.000 1.043 194 D HN 0.286 nan 8.370 nan 0.000 0.506 195 W N 2.812 124.182 121.300 0.116 0.000 3.015 195 W HA 0.112 4.784 4.660 0.020 0.000 0.429 195 W C 1.766 178.449 176.519 0.274 0.000 0.976 195 W CA -0.523 56.950 57.345 0.214 0.000 2.086 195 W CB -1.243 28.264 29.460 0.078 0.000 1.125 195 W HN 0.403 nan 8.180 nan 0.000 0.721 196 S N 0.446 116.360 115.700 0.355 0.000 2.400 196 S HA -0.176 4.306 4.470 0.020 0.000 0.232 196 S C 2.046 176.767 174.600 0.202 0.000 1.025 196 S CA 1.355 59.695 58.200 0.233 0.000 0.993 196 S CB -0.417 62.865 63.200 0.138 0.000 0.808 196 S HN 0.122 nan 8.310 nan 0.000 0.478 197 A N 0.246 123.172 122.820 0.177 0.000 2.125 197 A HA 0.090 4.422 4.320 0.020 0.000 0.219 197 A C 1.569 179.060 177.584 -0.155 0.000 1.156 197 A CA 0.883 52.890 52.037 -0.050 0.000 0.671 197 A CB -0.791 18.086 19.000 -0.205 0.000 0.794 197 A HN 0.675 nan 8.150 nan 0.000 0.459 198 Y N -0.892 119.504 120.300 0.160 0.000 2.457 198 Y HA 0.508 5.070 4.550 0.020 0.000 0.263 198 Y C 1.167 177.236 175.900 0.282 0.000 1.164 198 Y CA -0.005 58.217 58.100 0.203 0.000 1.274 198 Y CB 0.032 38.587 38.460 0.158 0.000 1.097 198 Y HN 0.287 nan 8.280 nan 0.000 0.523 199 A N 0.702 123.721 122.820 0.331 0.000 2.324 199 A HA 0.671 5.003 4.320 0.020 0.000 0.330 199 A C -0.825 176.861 177.584 0.171 0.000 1.165 199 A CA -0.598 51.614 52.037 0.291 0.000 0.813 199 A CB 0.490 19.647 19.000 0.263 0.000 1.197 199 A HN 0.266 nan 8.150 nan 0.000 0.484 200 L N 2.593 123.906 121.223 0.151 0.000 2.275 200 L HA 0.361 4.713 4.340 0.020 0.000 0.288 200 L C 0.950 177.828 176.870 0.013 0.000 1.046 200 L CA -0.418 54.445 54.840 0.039 0.000 0.805 200 L CB 1.526 43.577 42.059 -0.014 0.000 1.193 200 L HN 0.874 nan 8.230 nan 0.000 0.426 201 S N 0.327 116.011 115.700 -0.027 0.000 2.593 201 S HA 0.108 4.590 4.470 0.020 0.000 0.269 201 S C 0.582 175.128 174.600 -0.090 0.000 1.334 201 S CA -0.771 57.407 58.200 -0.036 0.000 1.015 201 S CB 1.233 64.414 63.200 -0.031 0.000 0.912 201 S HN 0.585 nan 8.310 nan 0.000 0.541 202 D N 0.968 121.325 120.400 -0.071 0.000 2.123 202 D HA -0.101 4.551 4.640 0.020 0.000 0.196 202 D C 1.737 177.970 176.300 -0.111 0.000 0.992 202 D CA 1.457 55.402 54.000 -0.093 0.000 0.833 202 D CB -0.334 40.427 40.800 -0.066 0.000 0.954 202 D HN 0.718 nan 8.370 nan 0.000 0.455 203 E N -0.112 120.037 120.200 -0.084 0.000 2.110 203 E HA -0.106 4.256 4.350 0.020 0.000 0.193 203 E C 2.034 178.569 176.600 -0.107 0.000 0.988 203 E CA 1.062 57.417 56.400 -0.074 0.000 0.804 203 E CB -0.413 29.260 29.700 -0.046 0.000 0.745 203 E HN 0.173 nan 8.360 nan 0.000 0.458 204 T N 0.596 115.062 114.554 -0.146 0.000 2.674 204 T HA -0.109 4.253 4.350 0.020 0.000 0.265 204 T C 1.878 176.273 174.700 -0.508 0.000 1.039 204 T CA 1.206 63.170 62.100 -0.226 0.000 1.150 204 T CB -0.292 68.459 68.868 -0.196 0.000 0.864 204 T HN 0.121 nan 8.240 nan 0.000 0.427 205 L N 0.503 121.377 121.223 -0.581 0.000 2.127 205 L HA -0.108 4.244 4.340 0.020 0.000 0.211 205 L C 2.560 179.217 176.870 -0.354 0.000 1.089 205 L CA 1.327 55.725 54.840 -0.735 0.000 0.757 205 L CB -0.490 41.326 42.059 -0.404 0.000 0.899 205 L HN 0.235 nan 8.230 nan 0.000 0.434 206 K N -0.452 119.834 120.400 -0.190 0.000 2.280 206 K HA -0.143 4.189 4.320 0.020 0.000 0.202 206 K C 1.903 178.500 176.600 -0.004 0.000 1.047 206 K CA 1.713 57.959 56.287 -0.069 0.000 0.942 206 K CB -0.214 32.255 32.500 -0.052 0.000 0.739 206 K HN 0.467 nan 8.250 nan 0.000 0.457 207 T N -1.511 113.049 114.554 0.010 0.000 3.129 207 T HA 0.075 4.437 4.350 0.020 0.000 0.251 207 T C 0.472 175.343 174.700 0.285 0.000 1.117 207 T CA -0.253 61.919 62.100 0.120 0.000 1.034 207 T CB -0.086 68.856 68.868 0.124 0.000 0.968 207 T HN -0.209 nan 8.240 nan 0.000 0.526 208 F N 3.341 123.285 119.950 -0.009 0.000 2.380 208 F HA 0.521 5.060 4.527 0.020 0.000 0.325 208 F C -1.784 174.020 175.800 0.006 0.000 1.136 208 F CA -3.116 54.877 58.000 -0.013 0.000 1.171 208 F CB 0.381 39.373 39.000 -0.012 0.000 1.230 208 F HN 0.006 nan 8.300 nan 0.000 0.554 209 P HA 0.223 nan 4.420 nan 0.000 0.276 209 P C -2.786 174.621 177.300 0.178 0.000 1.261 209 P CA -1.625 61.529 63.100 0.090 0.000 0.800 209 P CB -0.096 31.594 31.700 -0.016 0.000 1.066 210 P HA 0.021 nan 4.420 nan 0.000 0.265 210 P C -0.379 177.214 177.300 0.488 0.000 1.193 210 P CA 0.298 63.598 63.100 0.333 0.000 0.765 210 P CB 0.123 32.013 31.700 0.316 0.000 0.823 211 C N 5.449 124.997 119.300 0.413 0.000 2.498 211 C HA 0.627 5.099 4.460 0.020 0.000 0.316 211 C C -0.998 173.958 174.990 -0.056 0.000 1.209 211 C CA -0.862 58.308 59.018 0.253 0.000 1.518 211 C CB -0.457 27.371 27.740 0.146 0.000 2.147 211 C HN 0.535 nan 8.230 nan 0.000 0.483 212 F N 4.942 124.450 119.950 -0.737 0.000 2.391 212 F HA 0.600 5.140 4.527 0.023 0.000 0.359 212 F C 0.167 175.625 175.800 -0.570 0.000 1.122 212 F CA 0.366 57.711 58.000 -1.092 0.000 1.120 212 F CB 1.054 38.928 39.000 -1.877 0.000 1.142 212 F HN 0.626 nan 8.300 nan 0.000 0.483 213 S N 4.673 119.936 115.700 -0.729 0.000 2.521 213 S HA 0.718 5.200 4.470 0.020 0.000 0.295 213 S C -0.810 173.563 174.600 -0.379 0.000 1.098 213 S CA -0.318 57.684 58.200 -0.330 0.000 0.999 213 S CB 1.461 64.630 63.200 -0.052 0.000 1.034 213 S HN 0.868 nan 8.310 nan 0.000 0.483 214 T N 2.295 116.752 114.554 -0.161 0.000 2.923 214 T HA 0.796 5.158 4.350 0.020 0.000 0.311 214 T C -1.491 173.440 174.700 0.384 0.000 1.183 214 T CA 0.102 62.173 62.100 -0.048 0.000 1.020 214 T CB 1.303 70.161 68.868 -0.017 0.000 1.165 214 T HN 1.362 nan 8.240 nan 0.000 0.482 215 A N 1.916 125.047 122.820 0.519 0.000 2.597 215 A HA 0.740 5.072 4.320 0.020 0.000 0.292 215 A C -0.632 177.249 177.584 0.494 0.000 1.057 215 A CA -0.559 51.914 52.037 0.727 0.000 0.674 215 A CB 1.326 20.749 19.000 0.705 0.000 1.278 215 A HN 0.962 nan 8.150 nan 0.000 0.416 216 S N 0.223 116.154 115.700 0.385 0.000 2.537 216 S HA 0.414 4.896 4.470 0.020 0.000 0.275 216 S C 1.555 175.931 174.600 -0.372 0.000 1.272 216 S CA 0.277 58.463 58.200 -0.023 0.000 1.050 216 S CB 0.623 63.851 63.200 0.046 0.000 0.961 216 S HN 1.902 nan 8.310 nan 0.000 0.496 217 S N 3.885 119.105 115.700 -0.801 0.000 2.420 217 S HA -0.094 4.388 4.470 0.020 0.000 0.237 217 S C 1.465 175.603 174.600 -0.769 0.000 1.023 217 S CA 1.463 58.795 58.200 -1.446 0.000 0.991 217 S CB -0.457 62.276 63.200 -0.779 0.000 0.792 217 S HN 0.587 nan 8.310 nan 0.000 0.488 218 S N 1.283 116.752 115.700 -0.385 0.000 2.605 218 S HA 0.167 4.649 4.470 0.020 0.000 0.217 218 S C 0.172 174.743 174.600 -0.048 0.000 0.958 218 S CA -0.320 57.788 58.200 -0.153 0.000 0.919 218 S CB -0.355 62.819 63.200 -0.043 0.000 0.780 218 S HN 0.534 nan 8.310 nan 0.000 0.507 219 D N 2.689 123.061 120.400 -0.048 0.000 2.451 219 D HA -0.032 4.620 4.640 0.020 0.000 0.254 219 D C 0.814 177.159 176.300 0.076 0.000 1.204 219 D CA 0.485 54.536 54.000 0.085 0.000 0.896 219 D CB 0.554 41.464 40.800 0.184 0.000 1.136 219 D HN 0.266 nan 8.370 nan 0.000 0.499 220 E N 2.893 123.143 120.200 0.083 0.000 2.452 220 E HA -0.060 4.302 4.350 0.020 0.000 0.197 220 E C 1.083 177.715 176.600 0.053 0.000 1.022 220 E CA 0.076 56.518 56.400 0.069 0.000 0.890 220 E CB 0.580 30.324 29.700 0.073 0.000 0.918 220 E HN 0.664 nan 8.360 nan 0.000 0.496 221 E N 0.656 120.851 120.200 -0.008 0.000 2.075 221 E HA -0.001 4.361 4.350 0.020 0.000 0.190 221 E C 0.039 176.595 176.600 -0.074 0.000 0.969 221 E CA 0.502 56.846 56.400 -0.092 0.000 0.815 221 E CB 0.756 30.235 29.700 -0.368 0.000 0.776 221 E HN -0.144 nan 8.360 nan 0.000 0.457 222 V N 2.924 122.753 119.914 -0.142 0.000 2.483 222 V HA 0.339 4.471 4.120 0.020 0.000 0.297 222 V C -2.529 173.575 176.094 0.016 0.000 1.027 222 V CA -2.118 60.010 62.300 -0.286 0.000 0.855 222 V CB 1.489 33.199 31.823 -0.188 0.000 0.995 222 V HN 0.133 nan 8.190 nan 0.000 0.424 223 P HA 0.032 nan 4.420 nan 0.000 0.263 223 P C 0.504 178.001 177.300 0.328 0.000 1.195 223 P CA -0.117 63.112 63.100 0.214 0.000 0.762 223 P CB 0.180 31.976 31.700 0.160 0.000 0.799 224 F N 5.579 125.586 119.950 0.095 0.000 2.699 224 F HA -0.013 4.526 4.527 0.020 0.000 0.298 224 F C 1.667 177.458 175.800 -0.015 0.000 1.154 224 F CA 0.140 58.209 58.000 0.116 0.000 1.457 224 F CB -1.070 38.028 39.000 0.163 0.000 1.106 224 F HN 0.192 nan 8.300 nan 0.000 0.585 225 R N -0.800 119.564 120.500 -0.227 0.000 2.159 225 R HA -0.249 4.103 4.340 0.020 0.000 0.237 225 R C 1.465 177.548 176.300 -0.362 0.000 1.131 225 R CA 1.916 57.750 56.100 -0.443 0.000 0.982 225 R CB -1.649 28.432 30.300 -0.365 0.000 0.868 225 R HN 0.328 nan 8.270 nan 0.000 0.453 226 Y N 1.729 121.961 120.300 -0.114 0.000 2.145 226 Y HA -0.106 4.455 4.550 0.020 0.000 0.286 226 Y C 2.789 178.638 175.900 -0.084 0.000 1.145 226 Y CA 1.890 59.959 58.100 -0.051 0.000 1.148 226 Y CB -0.210 38.273 38.460 0.039 0.000 0.981 226 Y HN 0.079 nan 8.280 nan 0.000 0.507 227 S N -0.334 115.430 115.700 0.107 0.000 2.402 227 S HA -0.151 4.331 4.470 0.020 0.000 0.229 227 S C 1.860 176.264 174.600 -0.328 0.000 1.021 227 S CA 1.041 59.273 58.200 0.054 0.000 0.974 227 S CB -0.179 63.211 63.200 0.318 0.000 0.800 227 S HN 0.397 nan 8.310 nan 0.000 0.484 228 K N 1.431 121.338 120.400 -0.822 0.000 2.009 228 K HA -0.141 4.191 4.320 0.020 0.000 0.210 228 K C 2.219 178.513 176.600 -0.510 0.000 1.049 228 K CA 1.371 56.975 56.287 -1.138 0.000 0.929 228 K CB -0.171 31.701 32.500 -1.047 0.000 0.714 228 K HN 0.216 nan 8.250 nan 0.000 0.440 229 K N 1.343 121.542 120.400 -0.334 0.000 2.032 229 K HA -0.148 4.184 4.320 0.020 0.000 0.209 229 K C 2.006 178.538 176.600 -0.114 0.000 1.048 229 K CA 1.382 57.555 56.287 -0.191 0.000 0.927 229 K CB -0.116 32.300 32.500 -0.140 0.000 0.712 229 K HN 0.045 nan 8.250 nan 0.000 0.441 230 I N 0.398 120.929 120.570 -0.066 0.000 2.226 230 I HA -0.178 4.004 4.170 0.020 0.000 0.245 230 I C 2.256 178.364 176.117 -0.015 0.000 1.100 230 I CA 1.509 62.805 61.300 -0.006 0.000 1.374 230 I CB -0.316 37.711 38.000 0.046 0.000 1.057 230 I HN 0.394 nan 8.210 nan 0.000 0.413 231 G N -0.269 108.506 108.800 -0.042 0.000 2.880 231 G HA2 -0.018 3.954 3.960 0.020 0.000 0.209 231 G HA3 -0.018 3.954 3.960 0.020 0.000 0.209 231 G C 1.705 176.596 174.900 -0.015 0.000 1.157 231 G CA -0.014 45.077 45.100 -0.015 0.000 0.779 231 G HN 0.289 nan 8.290 nan 0.000 0.539 232 R N -1.210 119.255 120.500 -0.058 0.000 2.310 232 R HA 0.135 4.487 4.340 0.020 0.000 0.199 232 R C 2.259 178.533 176.300 -0.043 0.000 0.891 232 R CA 0.657 56.726 56.100 -0.053 0.000 1.060 232 R CB 0.148 30.386 30.300 -0.103 0.000 1.188 232 R HN 0.148 nan 8.270 nan 0.000 0.607 233 T N 1.244 115.763 114.554 -0.057 0.000 2.976 233 T HA 0.207 4.569 4.350 0.020 0.000 0.257 233 T C 0.898 175.576 174.700 -0.036 0.000 1.051 233 T CA 0.416 62.483 62.100 -0.055 0.000 1.141 233 T CB 0.151 68.972 68.868 -0.079 0.000 0.881 233 T HN -0.006 nan 8.240 nan 0.000 0.461 234 I N 3.365 123.926 120.570 -0.014 0.000 2.598 234 I HA 0.115 4.297 4.170 0.020 0.000 0.284 234 I C -2.299 173.853 176.117 0.058 0.000 1.140 234 I CA -2.080 59.242 61.300 0.036 0.000 1.420 234 I CB 0.486 38.548 38.000 0.102 0.000 1.387 234 I HN -0.019 nan 8.210 nan 0.000 0.553 235 P HA 0.015 nan 4.420 nan 0.000 0.270 235 P C -0.224 177.135 177.300 0.097 0.000 1.223 235 P CA 0.064 63.203 63.100 0.065 0.000 0.785 235 P CB 0.357 32.091 31.700 0.056 0.000 0.923 236 E N -1.953 118.301 120.200 0.091 0.000 2.586 236 E HA -0.158 4.204 4.350 0.020 0.000 0.259 236 E C -0.451 176.267 176.600 0.196 0.000 1.107 236 E CA 0.999 57.471 56.400 0.120 0.000 0.754 236 E CB -2.244 27.517 29.700 0.102 0.000 1.335 236 E HN 0.365 nan 8.360 nan 0.000 0.411 237 S N -0.510 115.291 115.700 0.169 0.000 2.704 237 S HA 0.690 5.172 4.470 0.020 0.000 0.305 237 S C 0.165 174.831 174.600 0.111 0.000 1.107 237 S CA -0.503 57.809 58.200 0.186 0.000 0.993 237 S CB 2.263 65.535 63.200 0.120 0.000 1.110 237 S HN 0.107 nan 8.310 nan 0.000 0.534 238 T N 2.021 116.568 114.554 -0.011 0.000 2.861 238 T HA 0.539 4.901 4.350 0.020 0.000 0.287 238 T C -1.523 172.989 174.700 -0.312 0.000 1.003 238 T CA -0.338 61.671 62.100 -0.151 0.000 0.977 238 T CB 0.744 69.473 68.868 -0.231 0.000 0.996 238 T HN 0.427 nan 8.240 nan 0.000 0.448 239 F N 3.774 123.514 119.950 -0.349 0.000 2.467 239 F HA 0.636 5.176 4.527 0.021 0.000 0.336 239 F C -0.716 174.879 175.800 -0.342 0.000 1.123 239 F CA -0.962 56.815 58.000 -0.372 0.000 0.964 239 F CB 0.989 39.853 39.000 -0.226 0.000 1.136 239 F HN 0.118 nan 8.300 nan 0.000 0.447 240 K N 5.912 125.555 120.400 -1.261 0.000 2.483 240 K HA 0.590 4.922 4.320 0.020 0.000 0.256 240 K C -0.590 175.315 176.600 -1.159 0.000 0.961 240 K CA -0.579 55.125 56.287 -0.971 0.000 0.873 240 K CB 1.627 33.794 32.500 -0.555 0.000 1.107 240 K HN 0.735 nan 8.250 nan 0.000 0.432 241 A N 2.381 124.580 122.820 -1.036 0.000 2.351 241 A HA 0.513 4.845 4.320 0.020 0.000 0.257 241 A C 0.298 177.547 177.584 -0.558 0.000 1.087 241 A CA -0.514 51.106 52.037 -0.695 0.000 0.798 241 A CB 0.404 19.110 19.000 -0.491 0.000 1.033 241 A HN 0.515 nan 8.150 nan 0.000 0.488 242 V N -0.743 118.850 119.914 -0.535 0.000 2.919 242 V HA 0.832 4.964 4.120 0.020 0.000 0.316 242 V C -1.075 174.609 176.094 -0.683 0.000 1.077 242 V CA -0.949 61.036 62.300 -0.524 0.000 0.977 242 V CB 1.302 32.791 31.823 -0.558 0.000 1.039 242 V HN 0.713 nan 8.190 nan 0.000 0.441 243 Y N 1.591 121.786 120.300 -0.175 0.000 2.429 243 Y HA 0.695 5.257 4.550 0.020 0.000 0.342 243 Y C -0.131 175.684 175.900 -0.141 0.000 1.004 243 Y CA -0.645 57.291 58.100 -0.273 0.000 1.075 243 Y CB 1.601 39.895 38.460 -0.276 0.000 1.214 243 Y HN 0.729 nan 8.280 nan 0.000 0.455 244 Y N -0.664 119.674 120.300 0.064 0.000 4.798 244 Y HA -0.257 4.304 4.550 0.019 0.000 0.237 244 Y C -0.592 175.314 175.900 0.010 0.000 1.017 244 Y CA -0.344 57.777 58.100 0.035 0.000 2.010 244 Y CB -2.000 36.490 38.460 0.049 0.000 1.582 244 Y HN 0.426 nan 8.280 nan 0.000 0.621 245 L N 0.111 121.378 121.223 0.074 0.000 2.334 245 L HA 0.383 4.734 4.340 0.020 0.000 0.270 245 L C 0.897 177.827 176.870 0.100 0.000 1.018 245 L CA -1.009 53.876 54.840 0.075 0.000 0.811 245 L CB 1.349 43.416 42.059 0.015 0.000 1.271 245 L HN 0.070 nan 8.230 nan 0.000 0.443 246 E N 0.595 120.870 120.200 0.125 0.000 2.404 246 E HA -0.120 4.242 4.350 0.020 0.000 0.261 246 E C 0.700 177.382 176.600 0.137 0.000 1.074 246 E CA 0.029 56.511 56.400 0.137 0.000 0.917 246 E CB 0.769 30.552 29.700 0.139 0.000 0.965 246 E HN 0.597 nan 8.360 nan 0.000 0.433 247 H N 3.095 122.170 119.070 0.010 0.000 2.266 247 H HA -0.269 4.300 4.556 0.021 0.000 0.286 247 H C 0.346 175.348 175.328 -0.543 0.000 1.102 247 H CA 2.668 58.625 56.048 -0.152 0.000 1.182 247 H CB -0.081 29.671 29.762 -0.017 0.000 1.345 247 H HN 0.440 nan 8.280 nan 0.000 0.485 248 D N -0.141 120.004 120.400 -0.424 0.000 2.896 248 D HA 0.004 4.656 4.640 0.020 0.000 0.240 248 D C 0.617 176.785 176.300 -0.220 0.000 1.193 248 D CA -0.199 53.487 54.000 -0.523 0.000 0.983 248 D CB -1.189 39.612 40.800 0.001 0.000 1.074 248 D HN 0.484 nan 8.370 nan 0.000 0.496 249 F N -0.594 119.230 119.950 -0.210 0.000 2.699 249 F HA 0.125 4.663 4.527 0.018 0.000 0.298 249 F C 1.295 177.168 175.800 0.121 0.000 1.154 249 F CA -0.024 57.990 58.000 0.023 0.000 1.457 249 F CB -0.687 38.339 39.000 0.043 0.000 1.106 249 F HN 0.066 nan 8.300 nan 0.000 0.585 250 L N 1.581 122.853 121.223 0.082 0.000 2.450 250 L HA -0.154 4.198 4.340 0.020 0.000 0.224 250 L C 2.569 179.486 176.870 0.078 0.000 1.149 250 L CA 1.257 56.143 54.840 0.077 0.000 0.816 250 L CB -0.658 41.354 42.059 -0.080 0.000 0.932 250 L HN 0.352 nan 8.230 nan 0.000 0.449 251 K N 0.302 120.761 120.400 0.097 0.000 2.486 251 K HA -0.104 4.228 4.320 0.020 0.000 0.194 251 K C 0.435 177.077 176.600 0.070 0.000 1.033 251 K CA 0.726 57.064 56.287 0.085 0.000 1.004 251 K CB 0.072 32.632 32.500 0.101 0.000 0.798 251 K HN 0.381 nan 8.250 nan 0.000 0.495 252 Q N 1.549 121.401 119.800 0.086 0.000 2.831 252 Q HA 0.084 4.436 4.340 0.020 0.000 0.366 252 Q C -0.056 175.944 176.000 -0.001 0.000 0.899 252 Q CA -0.266 55.569 55.803 0.052 0.000 0.987 252 Q CB 1.474 30.257 28.738 0.075 0.000 1.382 252 Q HN 0.330 nan 8.270 nan 0.000 0.403 253 T N -2.894 111.622 114.554 -0.064 0.000 3.051 253 T HA -0.058 4.304 4.350 0.020 0.000 0.269 253 T C 1.497 176.069 174.700 -0.212 0.000 1.127 253 T CA 0.739 62.706 62.100 -0.222 0.000 1.107 253 T CB 0.091 68.809 68.868 -0.251 0.000 0.898 253 T HN -0.006 nan 8.240 nan 0.000 0.517 254 K N 1.223 121.559 120.400 -0.107 0.000 2.393 254 K HA 0.285 4.617 4.320 0.020 0.000 0.193 254 K C 0.266 176.829 176.600 -0.061 0.000 1.026 254 K CA -0.289 55.950 56.287 -0.080 0.000 1.064 254 K CB -0.253 32.220 32.500 -0.045 0.000 0.833 254 K HN 0.566 nan 8.250 nan 0.000 0.521 255 D N 0.011 120.378 120.400 -0.055 0.000 2.424 255 D HA 0.009 4.661 4.640 0.020 0.000 0.244 255 D C -1.692 174.579 176.300 -0.049 0.000 1.134 255 D CA -1.598 52.380 54.000 -0.036 0.000 0.881 255 D CB 1.235 42.025 40.800 -0.017 0.000 1.191 255 D HN -0.118 nan 8.370 nan 0.000 0.445 256 P HA -0.141 nan 4.420 nan 0.000 0.216 256 P C 0.998 178.285 177.300 -0.022 0.000 1.150 256 P CA 0.937 64.024 63.100 -0.022 0.000 0.843 256 P CB 0.206 31.902 31.700 -0.007 0.000 0.787 257 S N -0.885 114.797 115.700 -0.029 0.000 2.382 257 S HA -0.089 4.393 4.470 0.020 0.000 0.228 257 S C 1.935 176.496 174.600 -0.066 0.000 1.027 257 S CA 1.192 59.366 58.200 -0.043 0.000 0.991 257 S CB -1.051 62.108 63.200 -0.068 0.000 0.823 257 S HN -0.015 nan 8.310 nan 0.000 0.469 258 V N 1.779 121.641 119.914 -0.086 0.000 2.453 258 V HA -0.064 4.068 4.120 0.020 0.000 0.247 258 V C 1.998 178.029 176.094 -0.106 0.000 1.048 258 V CA 1.130 63.388 62.300 -0.070 0.000 1.049 258 V CB -0.653 31.124 31.823 -0.076 0.000 0.672 258 V HN 0.428 nan 8.190 nan 0.000 0.457 259 I N 0.333 120.831 120.570 -0.120 0.000 2.179 259 I HA -0.253 3.929 4.170 0.020 0.000 0.242 259 I C 2.578 178.722 176.117 0.044 0.000 1.088 259 I CA 1.914 63.167 61.300 -0.079 0.000 1.357 259 I CB -0.611 37.352 38.000 -0.062 0.000 1.051 259 I HN 0.304 nan 8.210 nan 0.000 0.409 260 T N 1.143 115.724 114.554 0.044 0.000 2.708 260 T HA -0.189 4.173 4.350 0.020 0.000 0.266 260 T C 1.867 176.646 174.700 0.131 0.000 1.037 260 T CA 1.357 63.502 62.100 0.073 0.000 1.146 260 T CB -0.366 68.531 68.868 0.049 0.000 0.865 260 T HN 0.196 nan 8.240 nan 0.000 0.435 261 L N 0.437 121.759 121.223 0.165 0.000 2.042 261 L HA -0.024 4.328 4.340 0.020 0.000 0.210 261 L C 1.925 179.011 176.870 0.360 0.000 1.076 261 L CA 1.744 56.745 54.840 0.267 0.000 0.749 261 L CB -0.798 41.445 42.059 0.307 0.000 0.893 261 L HN 0.118 nan 8.230 nan 0.000 0.432 262 F N 0.514 120.507 119.950 0.071 0.000 2.216 262 F HA -0.149 4.387 4.527 0.016 0.000 0.300 262 F C 2.445 178.219 175.800 -0.043 0.000 1.085 262 F CA 1.363 59.367 58.000 0.007 0.000 1.326 262 F CB -0.759 38.246 39.000 0.007 0.000 1.027 262 F HN 0.267 nan 8.300 nan 0.000 0.497 263 E N -0.363 119.942 120.200 0.175 0.000 2.077 263 E HA -0.251 4.111 4.350 0.020 0.000 0.193 263 E C 2.121 178.751 176.600 0.050 0.000 0.989 263 E CA 1.355 57.805 56.400 0.084 0.000 0.800 263 E CB -0.296 29.451 29.700 0.078 0.000 0.746 263 E HN 0.521 nan 8.360 nan 0.000 0.452 264 Q N 0.316 120.166 119.800 0.083 0.000 2.050 264 Q HA -0.178 4.174 4.340 0.020 0.000 0.202 264 Q C 2.303 178.286 176.000 -0.028 0.000 0.980 264 Q CA 1.031 56.905 55.803 0.119 0.000 0.840 264 Q CB -0.144 28.739 28.738 0.242 0.000 0.898 264 Q HN 0.177 nan 8.270 nan 0.000 0.424 265 L N 1.107 122.115 121.223 -0.359 0.000 2.046 265 L HA -0.192 4.159 4.340 0.020 0.000 0.208 265 L C 1.692 178.331 176.870 -0.386 0.000 1.077 265 L CA 2.210 56.503 54.840 -0.912 0.000 0.747 265 L CB -0.605 40.829 42.059 -1.042 0.000 0.896 265 L HN 0.171 nan 8.230 nan 0.000 0.432 266 D N -1.463 118.798 120.400 -0.232 0.000 2.097 266 D HA -0.188 4.464 4.640 0.020 0.000 0.195 266 D C 2.114 178.379 176.300 -0.057 0.000 0.989 266 D CA 1.519 55.437 54.000 -0.136 0.000 0.827 266 D CB 0.070 40.824 40.800 -0.077 0.000 0.966 266 D HN 0.379 nan 8.370 nan 0.000 0.456 267 S N -0.727 114.968 115.700 -0.009 0.000 2.359 267 S HA -0.168 4.314 4.470 0.020 0.000 0.224 267 S C 1.476 176.112 174.600 0.059 0.000 1.035 267 S CA 1.204 59.423 58.200 0.032 0.000 1.018 267 S CB -0.619 62.623 63.200 0.070 0.000 0.876 267 S HN 0.546 nan 8.310 nan 0.000 0.448 268 W N 1.697 122.929 121.300 -0.114 0.000 2.358 268 W HA -0.047 4.623 4.660 0.017 0.000 0.303 268 W C 1.832 178.246 176.519 -0.175 0.000 1.208 268 W CA 0.725 58.016 57.345 -0.090 0.000 1.274 268 W CB -0.421 29.023 29.460 -0.027 0.000 1.138 268 W HN 0.226 nan 8.180 nan 0.000 0.515 269 L N 1.566 122.781 121.223 -0.013 0.000 2.141 269 L HA -0.113 4.239 4.340 0.020 0.000 0.209 269 L C 2.132 178.874 176.870 -0.214 0.000 1.094 269 L CA 1.916 56.622 54.840 -0.224 0.000 0.763 269 L CB -0.793 41.198 42.059 -0.113 0.000 0.908 269 L HN -0.098 nan 8.230 nan 0.000 0.437 270 K N -0.540 119.784 120.400 -0.127 0.000 2.362 270 K HA -0.098 4.234 4.320 0.020 0.000 0.200 270 K C 1.380 177.894 176.600 -0.144 0.000 1.046 270 K CA 1.040 57.268 56.287 -0.098 0.000 0.952 270 K CB -0.001 32.466 32.500 -0.055 0.000 0.753 270 K HN 0.482 nan 8.250 nan 0.000 0.466 271 E N 0.307 120.365 120.200 -0.237 0.000 2.479 271 E HA 0.019 4.381 4.350 0.020 0.000 0.193 271 E C 0.244 176.641 176.600 -0.339 0.000 1.049 271 E CA -0.200 56.046 56.400 -0.257 0.000 0.870 271 E CB 0.426 29.979 29.700 -0.245 0.000 0.944 271 E HN 0.097 nan 8.360 nan 0.000 0.492 272 R N 0.000 120.249 120.500 -0.419 0.000 2.786 272 R HA 0.000 4.352 4.340 0.020 0.000 0.208 272 R CA 0.000 55.883 56.100 -0.362 0.000 0.921 272 R CB 0.000 30.060 30.300 -0.401 0.000 0.687 272 R HN 0.000 nan 8.270 nan 0.000 0.535