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 1xet_1_D DATA FIRST_RESID 6 DATA SEQUENCE FEGFRKLQRA DGFASILAIG TANPPNAVDQ STYPDFYFRI TGNEHNXXXX DATA SEQUENCE DKFKRICERS AIKQRYMYLT EEILKKNPDV CAFVEVPSLD ARQAMLAMEV DATA SEQUENCE PRLAKEAAEK AIQEWGQSKS GITHLIFCST TTPDLPGADF EVAKLLGLHP DATA SEQUENCE SVKRVGVFQH GCFAGGTVLR MAKDLAENNR GARVLVICSE TTAVTFRGPS DATA SEQUENCE ETHLDSLVGQ ALFGDGASAL IVGADPIPQV EKACFEIVWT AQTVVPNSEG DATA SEQUENCE AIGGKVREVG LTFQLKGAVP DLISANIENC MVEAFSQFKI SDWNKLFWVV DATA SEQUENCE HPGGRAILDR VEAKLNLDPT KLIPTRHVMS EYGNMSSACV HFILDQTRKA DATA SEQUENCE SLQNGCSTTG EGLEMGVLFG FGPGLTIETV VLKSVPIQ 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.874 175.800 0.123 0.000 0.967 6 F CA 0.000 58.027 58.000 0.045 0.000 1.383 6 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 7 E N 1.010 121.361 120.200 0.252 0.000 2.051 7 E HA -0.045 4.304 4.350 -0.001 0.000 0.192 7 E C 2.323 179.014 176.600 0.152 0.000 0.991 7 E CA 1.796 58.299 56.400 0.172 0.000 0.799 7 E CB -1.523 28.243 29.700 0.111 0.000 0.748 7 E HN 0.409 nan 8.360 nan 0.000 0.449 8 G N -0.703 108.174 108.800 0.128 0.000 2.422 8 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.218 8 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.218 8 G C 1.583 176.552 174.900 0.115 0.000 1.146 8 G CA 0.998 46.153 45.100 0.091 0.000 0.769 8 G HN 0.477 nan 8.290 nan 0.000 0.547 9 F N 1.584 121.547 119.950 0.021 0.000 2.065 9 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 9 F C 2.775 178.607 175.800 0.054 0.000 1.112 9 F CA 2.120 60.137 58.000 0.028 0.000 1.212 9 F CB -0.067 38.957 39.000 0.040 0.000 0.975 9 F HN 0.120 nan 8.300 nan 0.000 0.476 10 R N 1.142 121.803 120.500 0.268 0.000 2.091 10 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 10 R C 2.429 178.734 176.300 0.008 0.000 1.136 10 R CA 2.535 58.720 56.100 0.141 0.000 0.959 10 R CB -0.953 29.448 30.300 0.168 0.000 0.856 10 R HN 0.289 nan 8.270 nan 0.000 0.437 11 K N 0.354 120.762 120.400 0.013 0.000 2.148 11 K HA -0.029 4.290 4.320 -0.001 0.000 0.204 11 K C 1.960 178.525 176.600 -0.059 0.000 1.050 11 K CA 1.526 57.803 56.287 -0.017 0.000 0.942 11 K CB -0.927 31.574 32.500 0.001 0.000 0.724 11 K HN 0.283 nan 8.250 nan 0.000 0.446 12 L N 0.591 121.753 121.223 -0.102 0.000 2.179 12 L HA 0.081 4.420 4.340 -0.001 0.000 0.208 12 L C 2.555 179.309 176.870 -0.194 0.000 1.096 12 L CA 2.054 56.810 54.840 -0.139 0.000 0.779 12 L CB -0.203 41.759 42.059 -0.161 0.000 0.922 12 L HN 0.581 nan 8.230 nan 0.000 0.443 13 Q N 0.418 120.051 119.800 -0.278 0.000 2.167 13 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 13 Q C 0.726 176.653 176.000 -0.123 0.000 0.970 13 Q CA 0.736 56.377 55.803 -0.270 0.000 0.855 13 Q CB 0.079 28.618 28.738 -0.332 0.000 0.911 13 Q HN 0.614 nan 8.270 nan 0.000 0.438 14 R N -0.556 119.891 120.500 -0.088 0.000 2.573 14 R HA 0.652 4.991 4.340 -0.001 0.000 0.272 14 R C -0.616 175.651 176.300 -0.056 0.000 1.009 14 R CA -0.171 55.894 56.100 -0.058 0.000 1.059 14 R CB 0.974 31.246 30.300 -0.046 0.000 1.112 14 R HN 0.006 nan 8.270 nan 0.000 0.517 15 A N 1.007 123.796 122.820 -0.052 0.000 2.259 15 A HA 0.170 4.490 4.320 -0.001 0.000 0.278 15 A C -0.058 177.492 177.584 -0.057 0.000 1.107 15 A CA -0.478 51.531 52.037 -0.047 0.000 0.828 15 A CB 0.323 19.298 19.000 -0.042 0.000 1.111 15 A HN 0.943 nan 8.150 nan 0.000 0.498 16 D N -0.510 119.859 120.400 -0.052 0.000 2.490 16 D HA 0.154 4.793 4.640 -0.001 0.000 0.244 16 D C 1.204 177.446 176.300 -0.097 0.000 0.979 16 D CA 1.395 55.357 54.000 -0.063 0.000 0.924 16 D CB -0.174 40.603 40.800 -0.038 0.000 1.075 16 D HN 0.601 nan 8.370 nan 0.000 0.488 17 G N -0.305 108.451 108.800 -0.074 0.000 2.702 17 G HA2 0.420 4.379 3.960 -0.001 0.000 0.254 17 G HA3 0.420 4.379 3.960 -0.001 0.000 0.254 17 G C -0.713 174.109 174.900 -0.130 0.000 1.380 17 G CA -0.572 44.472 45.100 -0.094 0.000 1.042 17 G HN -0.102 nan 8.290 nan 0.000 0.557 18 F N 0.863 120.821 119.950 0.014 0.000 2.429 18 F HA 0.471 4.997 4.527 -0.001 0.000 0.348 18 F C 1.226 177.027 175.800 0.002 0.000 1.109 18 F CA -0.065 57.944 58.000 0.014 0.000 1.232 18 F CB 1.063 40.079 39.000 0.027 0.000 1.157 18 F HN 0.443 nan 8.300 nan 0.000 0.564 19 A N 2.743 125.686 122.820 0.205 0.000 2.520 19 A HA 0.456 4.776 4.320 -0.001 0.000 0.245 19 A C -0.138 177.507 177.584 0.102 0.000 1.072 19 A CA -0.069 52.024 52.037 0.092 0.000 0.761 19 A CB -0.214 18.813 19.000 0.045 0.000 1.004 19 A HN 0.664 nan 8.150 nan 0.000 0.499 20 S N 1.455 117.189 115.700 0.057 0.000 2.542 20 S HA 0.553 5.022 4.470 -0.001 0.000 0.293 20 S C -0.292 174.317 174.600 0.015 0.000 1.089 20 S CA -0.455 57.778 58.200 0.054 0.000 0.961 20 S CB 1.325 64.558 63.200 0.055 0.000 1.062 20 S HN 0.576 nan 8.310 nan 0.000 0.483 21 I N 2.884 123.481 120.570 0.045 0.000 2.379 21 I HA 0.146 4.315 4.170 -0.001 0.000 0.290 21 I C 0.460 176.577 176.117 -0.000 0.000 1.063 21 I CA -0.021 61.288 61.300 0.017 0.000 1.351 21 I CB 0.426 38.491 38.000 0.108 0.000 1.410 21 I HN 0.574 nan 8.210 nan 0.000 0.505 22 L N 6.617 127.807 121.223 -0.055 0.000 2.585 22 L HA 0.462 4.801 4.340 -0.001 0.000 0.226 22 L C 0.625 177.500 176.870 0.008 0.000 1.113 22 L CA 0.039 54.871 54.840 -0.014 0.000 0.876 22 L CB -0.040 42.010 42.059 -0.015 0.000 1.072 22 L HN 0.738 nan 8.230 nan 0.000 0.468 23 A N 0.508 123.300 122.820 -0.046 0.000 2.581 23 A HA 0.698 5.017 4.320 -0.001 0.000 0.294 23 A C -1.505 176.040 177.584 -0.064 0.000 1.035 23 A CA -0.413 51.611 52.037 -0.021 0.000 0.684 23 A CB 1.054 20.069 19.000 0.026 0.000 1.282 23 A HN 0.024 nan 8.150 nan 0.000 0.417 24 I N 1.062 121.601 120.570 -0.051 0.000 2.571 24 I HA 0.623 4.793 4.170 -0.001 0.000 0.289 24 I C 0.379 176.430 176.117 -0.110 0.000 1.115 24 I CA -0.527 60.718 61.300 -0.093 0.000 1.045 24 I CB 2.478 40.438 38.000 -0.066 0.000 1.238 24 I HN 0.909 nan 8.210 nan 0.000 0.424 25 G N 2.907 111.618 108.800 -0.147 0.000 2.519 25 G HA2 0.827 4.787 3.960 -0.001 0.000 0.307 25 G HA3 0.827 4.787 3.960 -0.001 0.000 0.307 25 G C -0.851 173.894 174.900 -0.259 0.000 1.266 25 G CA -0.500 44.506 45.100 -0.157 0.000 0.970 25 G HN 0.579 nan 8.290 nan 0.000 0.481 26 T N -2.477 111.892 114.554 -0.309 0.000 2.865 26 T HA 0.893 5.242 4.350 -0.001 0.000 0.294 26 T C -0.481 174.092 174.700 -0.212 0.000 1.119 26 T CA -0.346 61.478 62.100 -0.460 0.000 1.007 26 T CB 2.005 70.172 68.868 -1.167 0.000 1.225 26 T HN 2.026 nan 8.240 nan 0.000 0.515 27 A N 1.145 123.913 122.820 -0.086 0.000 2.608 27 A HA 0.850 5.169 4.320 -0.001 0.000 0.292 27 A C -1.624 175.998 177.584 0.064 0.000 1.066 27 A CA -1.087 50.945 52.037 -0.009 0.000 0.676 27 A CB 1.286 20.283 19.000 -0.005 0.000 1.277 27 A HN 0.962 nan 8.150 nan 0.000 0.413 28 N N -0.001 118.688 118.700 -0.019 0.000 2.591 28 N HA 0.682 5.422 4.740 -0.001 0.000 0.263 28 N C -3.195 172.297 175.510 -0.030 0.000 1.308 28 N CA -1.143 51.886 53.050 -0.035 0.000 0.837 28 N CB 1.826 40.160 38.487 -0.255 0.000 1.548 28 N HN 0.389 nan 8.380 nan 0.000 0.493 29 P HA 0.130 nan 4.420 nan 0.000 0.268 29 P C -1.835 175.544 177.300 0.132 0.000 1.208 29 P CA -0.762 62.424 63.100 0.143 0.000 0.777 29 P CB 0.362 32.196 31.700 0.224 0.000 0.875 30 P HA -0.123 nan 4.420 nan 0.000 0.218 30 P C 0.235 177.651 177.300 0.195 0.000 1.149 30 P CA 1.155 64.329 63.100 0.123 0.000 0.817 30 P CB -0.132 31.619 31.700 0.085 0.000 0.785 31 N N 0.523 119.329 118.700 0.177 0.000 2.400 31 N HA 0.206 4.945 4.740 -0.001 0.000 0.267 31 N C -0.615 174.978 175.510 0.139 0.000 1.208 31 N CA -0.373 52.753 53.050 0.125 0.000 0.951 31 N CB 0.072 38.589 38.487 0.050 0.000 1.227 31 N HN -0.084 nan 8.380 nan 0.000 0.488 32 A N 3.773 126.632 122.820 0.065 0.000 2.320 32 A HA 0.362 4.681 4.320 -0.001 0.000 0.287 32 A C -0.146 177.312 177.584 -0.211 0.000 1.181 32 A CA -0.489 51.417 52.037 -0.219 0.000 0.831 32 A CB 0.848 19.712 19.000 -0.226 0.000 1.102 32 A HN 0.476 nan 8.150 nan 0.000 0.513 33 V N 4.020 123.767 119.914 -0.279 0.000 2.334 33 V HA 0.164 4.283 4.120 -0.001 0.000 0.281 33 V C -0.049 175.923 176.094 -0.202 0.000 1.016 33 V CA -0.773 61.399 62.300 -0.213 0.000 0.832 33 V CB 1.328 33.025 31.823 -0.210 0.000 0.999 33 V HN 0.941 nan 8.190 nan 0.000 0.439 34 D N 3.455 123.779 120.400 -0.125 0.000 2.401 34 D HA 0.022 4.661 4.640 -0.001 0.000 0.254 34 D C 0.943 177.225 176.300 -0.030 0.000 1.192 34 D CA 0.212 54.159 54.000 -0.089 0.000 0.885 34 D CB 1.703 42.475 40.800 -0.047 0.000 1.147 34 D HN 0.625 nan 8.370 nan 0.000 0.478 35 Q N 2.397 122.155 119.800 -0.071 0.000 2.119 35 Q HA -0.165 4.175 4.340 -0.001 0.000 0.201 35 Q C 1.911 177.929 176.000 0.030 0.000 0.972 35 Q CA 1.904 57.684 55.803 -0.039 0.000 0.847 35 Q CB -0.150 28.524 28.738 -0.108 0.000 0.903 35 Q HN 0.545 nan 8.270 nan 0.000 0.433 36 S N -1.509 114.194 115.700 0.005 0.000 2.442 36 S HA -0.134 4.335 4.470 -0.001 0.000 0.236 36 S C 1.684 176.322 174.600 0.064 0.000 1.007 36 S CA 1.395 59.606 58.200 0.017 0.000 0.965 36 S CB -0.615 62.584 63.200 -0.002 0.000 0.773 36 S HN 0.543 nan 8.310 nan 0.000 0.504 37 T N -3.674 110.942 114.554 0.104 0.000 3.044 37 T HA 0.274 4.623 4.350 -0.001 0.000 0.260 37 T C 1.156 176.012 174.700 0.260 0.000 1.019 37 T CA -0.333 61.855 62.100 0.146 0.000 0.921 37 T CB -0.513 68.422 68.868 0.113 0.000 1.053 37 T HN 0.278 nan 8.240 nan 0.000 0.533 38 Y N 3.387 123.780 120.300 0.156 0.000 2.181 38 Y HA 0.096 4.646 4.550 -0.001 0.000 0.288 38 Y C -1.016 175.212 175.900 0.547 0.000 1.146 38 Y CA 0.882 59.166 58.100 0.306 0.000 1.164 38 Y CB -1.132 37.461 38.460 0.222 0.000 0.982 38 Y HN 0.209 nan 8.280 nan 0.000 0.515 39 P HA -0.166 nan 4.420 nan 0.000 0.215 39 P C 1.245 178.814 177.300 0.448 0.000 1.157 39 P CA 2.346 65.825 63.100 0.631 0.000 0.874 39 P CB 0.037 31.959 31.700 0.369 0.000 0.790 40 D N -1.796 118.766 120.400 0.270 0.000 2.117 40 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 40 D C 1.732 178.149 176.300 0.195 0.000 0.987 40 D CA 0.948 55.060 54.000 0.187 0.000 0.829 40 D CB -0.942 39.939 40.800 0.135 0.000 0.961 40 D HN 0.130 nan 8.370 nan 0.000 0.460 41 F N 0.569 120.568 119.950 0.083 0.000 2.075 41 F HA -0.260 4.266 4.527 -0.001 0.000 0.297 41 F C 2.345 178.143 175.800 -0.002 0.000 1.113 41 F CA 1.181 59.204 58.000 0.039 0.000 1.218 41 F CB -0.637 38.395 39.000 0.053 0.000 0.984 41 F HN -0.069 nan 8.300 nan 0.000 0.472 42 Y N 0.224 120.461 120.300 -0.106 0.000 2.053 42 Y HA -0.312 4.237 4.550 -0.001 0.000 0.277 42 Y C 2.129 177.871 175.900 -0.263 0.000 1.159 42 Y CA 2.111 60.043 58.100 -0.280 0.000 1.125 42 Y CB -1.282 36.874 38.460 -0.507 0.000 0.969 42 Y HN 0.145 nan 8.280 nan 0.000 0.492 43 F N 0.018 119.762 119.950 -0.344 0.000 2.269 43 F HA -0.141 4.386 4.527 -0.001 0.000 0.301 43 F C 2.745 178.369 175.800 -0.293 0.000 1.082 43 F CA 1.702 59.475 58.000 -0.379 0.000 1.360 43 F CB -0.335 38.569 39.000 -0.160 0.000 1.041 43 F HN 0.005 nan 8.300 nan 0.000 0.512 44 R N 0.452 120.890 120.500 -0.102 0.000 2.056 44 R HA -0.124 4.215 4.340 -0.001 0.000 0.227 44 R C 2.200 178.354 176.300 -0.242 0.000 1.149 44 R CA 1.425 57.444 56.100 -0.135 0.000 0.937 44 R CB -0.728 29.500 30.300 -0.121 0.000 0.835 44 R HN 0.198 nan 8.270 nan 0.000 0.430 45 I N 1.237 121.556 120.570 -0.418 0.000 2.502 45 I HA -0.196 3.974 4.170 -0.001 0.000 0.258 45 I C 1.088 177.056 176.117 -0.248 0.000 1.172 45 I CA 1.685 62.748 61.300 -0.394 0.000 1.430 45 I CB -0.040 37.562 38.000 -0.664 0.000 1.086 45 I HN 0.237 nan 8.210 nan 0.000 0.440 46 T N 0.263 114.628 114.554 -0.315 0.000 3.086 46 T HA 0.273 4.622 4.350 -0.001 0.000 0.250 46 T C 1.173 175.732 174.700 -0.235 0.000 1.074 46 T CA 0.546 62.464 62.100 -0.303 0.000 0.988 46 T CB -0.268 68.233 68.868 -0.612 0.000 0.988 46 T HN 0.555 nan 8.240 nan 0.000 0.530 47 G N 2.646 111.339 108.800 -0.179 0.000 2.249 47 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.273 47 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.273 47 G C 0.499 175.344 174.900 -0.091 0.000 1.036 47 G CA 0.009 45.044 45.100 -0.109 0.000 0.824 47 G HN 0.501 nan 8.290 nan 0.000 0.504 48 N N 0.109 118.752 118.700 -0.096 0.000 2.200 48 N HA 0.311 5.051 4.740 -0.001 0.000 0.224 48 N C 0.900 176.535 175.510 0.209 0.000 1.179 48 N CA 0.794 53.844 53.050 -0.000 0.000 0.877 48 N CB 0.590 38.976 38.487 -0.169 0.000 1.072 48 N HN 0.923 nan 8.380 nan 0.000 0.519 49 E N 0.196 120.506 120.200 0.183 0.000 2.442 49 E HA 0.039 4.388 4.350 -0.001 0.000 0.262 49 E C -0.254 176.571 176.600 0.375 0.000 1.004 49 E CA 0.310 56.836 56.400 0.209 0.000 0.928 49 E CB -0.319 29.470 29.700 0.148 0.000 0.937 49 E HN 0.545 nan 8.360 nan 0.000 0.446 50 H N -0.868 118.208 119.070 0.009 0.000 3.125 50 H HA -0.067 4.488 4.556 -0.001 0.000 0.208 50 H C 0.247 175.565 175.328 -0.016 0.000 1.142 50 H CA 0.608 56.652 56.048 -0.007 0.000 1.106 50 H CB -1.718 28.045 29.762 0.001 0.000 1.179 50 H HN 1.092 nan 8.280 nan 0.000 0.297 57 K N 0.508 120.939 120.400 0.052 0.000 2.288 57 K HA 0.010 4.330 4.320 -0.001 0.000 0.201 57 K C 1.943 178.636 176.600 0.156 0.000 1.048 57 K CA 0.745 57.083 56.287 0.085 0.000 0.956 57 K CB -0.497 32.058 32.500 0.092 0.000 0.746 57 K HN 0.121 nan 8.250 nan 0.000 0.461 58 F N 1.740 121.735 119.950 0.074 0.000 2.186 58 F HA -0.121 4.405 4.527 -0.001 0.000 0.299 58 F C 2.502 178.359 175.800 0.095 0.000 1.090 58 F CA 2.075 60.169 58.000 0.156 0.000 1.307 58 F CB -0.163 39.076 39.000 0.398 0.000 1.019 58 F HN 0.162 nan 8.300 nan 0.000 0.489 59 K N 0.738 121.159 120.400 0.035 0.000 2.026 59 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 59 K C 1.992 178.529 176.600 -0.104 0.000 1.048 59 K CA 1.796 58.040 56.287 -0.072 0.000 0.929 59 K CB -1.086 31.399 32.500 -0.025 0.000 0.713 59 K HN 0.366 nan 8.250 nan 0.000 0.439 60 R N -0.117 120.350 120.500 -0.055 0.000 2.080 60 R HA 0.024 4.364 4.340 -0.001 0.000 0.236 60 R C 2.436 178.686 176.300 -0.083 0.000 1.137 60 R CA 1.938 58.007 56.100 -0.052 0.000 0.943 60 R CB -0.598 29.690 30.300 -0.020 0.000 0.846 60 R HN 0.548 nan 8.270 nan 0.000 0.431 61 I N -0.405 120.108 120.570 -0.095 0.000 2.163 61 I HA -0.412 3.758 4.170 -0.001 0.000 0.243 61 I C 2.278 178.273 176.117 -0.203 0.000 1.085 61 I CA 1.234 62.461 61.300 -0.122 0.000 1.347 61 I CB -0.340 37.611 38.000 -0.081 0.000 1.044 61 I HN 0.337 nan 8.210 nan 0.000 0.408 62 C N 0.813 119.914 119.300 -0.332 0.000 2.440 62 C HA -0.135 4.324 4.460 -0.001 0.000 0.278 62 C C 3.287 178.171 174.990 -0.177 0.000 1.295 62 C CA 1.426 60.258 59.018 -0.310 0.000 1.738 62 C CB -1.384 26.117 27.740 -0.399 0.000 1.987 62 C HN 0.631 nan 8.230 nan 0.000 0.492 63 E N 0.396 120.513 120.200 -0.139 0.000 2.204 63 E HA -0.106 4.243 4.350 -0.001 0.000 0.194 63 E C 2.067 178.619 176.600 -0.080 0.000 0.989 63 E CA 1.612 57.957 56.400 -0.091 0.000 0.824 63 E CB -0.609 29.050 29.700 -0.069 0.000 0.756 63 E HN 0.781 nan 8.360 nan 0.000 0.477 64 R N 0.692 121.140 120.500 -0.086 0.000 2.300 64 R HA 0.239 4.579 4.340 -0.001 0.000 0.199 64 R C 2.485 178.739 176.300 -0.077 0.000 0.920 64 R CA 1.315 57.374 56.100 -0.069 0.000 1.046 64 R CB -0.940 29.325 30.300 -0.058 0.000 0.984 64 R HN 0.691 nan 8.270 nan 0.000 0.493 65 S N -1.087 114.553 115.700 -0.100 0.000 2.447 65 S HA 0.282 4.752 4.470 -0.001 0.000 0.233 65 S C 1.714 176.259 174.600 -0.092 0.000 1.006 65 S CA 0.941 59.077 58.200 -0.107 0.000 0.957 65 S CB -0.102 63.013 63.200 -0.142 0.000 0.773 65 S HN 1.894 nan 8.310 nan 0.000 0.507 66 A N 0.245 123.017 122.820 -0.082 0.000 2.872 66 A HA -0.144 4.176 4.320 -0.001 0.000 0.273 66 A C 0.170 177.705 177.584 -0.082 0.000 1.442 66 A CA 1.070 53.066 52.037 -0.068 0.000 0.801 66 A CB -2.587 16.382 19.000 -0.051 0.000 1.031 66 A HN 0.676 nan 8.150 nan 0.000 0.582 67 I N -1.382 119.126 120.570 -0.103 0.000 2.382 67 I HA 0.486 4.655 4.170 -0.001 0.000 0.286 67 I C 1.243 177.282 176.117 -0.131 0.000 1.002 67 I CA -0.021 61.205 61.300 -0.124 0.000 1.135 67 I CB 1.484 39.399 38.000 -0.143 0.000 1.288 67 I HN 0.333 nan 8.210 nan 0.000 0.448 68 K N 5.345 125.661 120.400 -0.140 0.000 2.098 68 K HA 0.084 4.403 4.320 -0.001 0.000 0.203 68 K C 0.667 177.164 176.600 -0.173 0.000 1.051 68 K CA 1.056 57.260 56.287 -0.137 0.000 0.957 68 K CB -0.032 32.389 32.500 -0.131 0.000 0.738 68 K HN 0.807 nan 8.250 nan 0.000 0.447 69 Q N -2.266 117.397 119.800 -0.229 0.000 2.534 69 Q HA 0.682 5.022 4.340 -0.001 0.000 0.290 69 Q C -1.291 174.509 176.000 -0.335 0.000 0.991 69 Q CA -1.165 54.460 55.803 -0.297 0.000 0.783 69 Q CB 1.993 30.511 28.738 -0.366 0.000 1.470 69 Q HN 0.200 nan 8.270 nan 0.000 0.406 70 R N 0.158 120.430 120.500 -0.380 0.000 2.740 70 R HA 0.489 4.828 4.340 -0.001 0.000 0.273 70 R C -1.593 174.487 176.300 -0.367 0.000 0.998 70 R CA -0.849 55.080 56.100 -0.285 0.000 0.900 70 R CB 1.882 32.066 30.300 -0.192 0.000 1.223 70 R HN 0.574 nan 8.270 nan 0.000 0.466 71 Y N 1.590 121.901 120.300 0.018 0.000 2.328 71 Y HA 0.469 5.019 4.550 -0.001 0.000 0.337 71 Y C 0.223 176.157 175.900 0.056 0.000 1.008 71 Y CA -0.365 57.763 58.100 0.047 0.000 1.129 71 Y CB 1.572 40.097 38.460 0.108 0.000 1.185 71 Y HN 0.216 nan 8.280 nan 0.000 0.476 72 M N 3.043 122.748 119.600 0.175 0.000 2.326 72 M HA 0.181 4.661 4.480 -0.001 0.000 0.306 72 M C 0.028 176.425 176.300 0.162 0.000 1.054 72 M CA -0.848 54.544 55.300 0.154 0.000 0.922 72 M CB 1.818 34.471 32.600 0.088 0.000 1.632 72 M HN 0.832 nan 8.290 nan 0.000 0.436 73 Y N 3.725 124.074 120.300 0.080 0.000 2.200 73 Y HA 0.094 4.643 4.550 -0.001 0.000 0.290 73 Y C 0.270 176.192 175.900 0.038 0.000 1.137 73 Y CA 1.316 59.454 58.100 0.063 0.000 1.163 73 Y CB 0.211 38.707 38.460 0.060 0.000 0.988 73 Y HN 0.530 nan 8.280 nan 0.000 0.518 74 L N 3.513 124.682 121.223 -0.090 0.000 2.565 74 L HA 0.103 4.443 4.340 -0.001 0.000 0.275 74 L C 0.609 177.388 176.870 -0.152 0.000 1.137 74 L CA 0.138 54.844 54.840 -0.224 0.000 0.915 74 L CB -0.381 41.565 42.059 -0.189 0.000 1.232 74 L HN 0.300 nan 8.230 nan 0.000 0.473 75 T N -1.950 112.496 114.554 -0.180 0.000 2.923 75 T HA 0.173 4.522 4.350 -0.001 0.000 0.281 75 T C 0.900 175.624 174.700 0.041 0.000 0.995 75 T CA -0.783 61.283 62.100 -0.056 0.000 0.985 75 T CB 1.874 70.696 68.868 -0.076 0.000 1.114 75 T HN 0.606 nan 8.240 nan 0.000 0.548 76 E N 0.380 120.675 120.200 0.159 0.000 2.077 76 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 76 E C 2.460 179.099 176.600 0.066 0.000 0.989 76 E CA 1.640 58.168 56.400 0.214 0.000 0.800 76 E CB -0.548 29.330 29.700 0.297 0.000 0.746 76 E HN 0.857 nan 8.360 nan 0.000 0.452 77 E N 0.928 121.147 120.200 0.032 0.000 2.085 77 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 77 E C 1.865 178.450 176.600 -0.024 0.000 0.994 77 E CA 1.599 58.000 56.400 0.002 0.000 0.801 77 E CB -0.821 28.876 29.700 -0.005 0.000 0.743 77 E HN 0.450 nan 8.360 nan 0.000 0.453 78 I N -0.032 120.501 120.570 -0.061 0.000 2.252 78 I HA -0.161 4.008 4.170 -0.001 0.000 0.245 78 I C 2.729 178.812 176.117 -0.056 0.000 1.102 78 I CA 0.969 62.218 61.300 -0.084 0.000 1.385 78 I CB -0.113 37.769 38.000 -0.196 0.000 1.064 78 I HN 0.227 nan 8.210 nan 0.000 0.414 79 L N 1.028 122.214 121.223 -0.061 0.000 2.083 79 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 79 L C 3.102 179.958 176.870 -0.022 0.000 1.083 79 L CA 1.645 56.453 54.840 -0.053 0.000 0.752 79 L CB -0.933 41.083 42.059 -0.072 0.000 0.899 79 L HN 0.229 nan 8.230 nan 0.000 0.433 80 K N 0.798 121.187 120.400 -0.019 0.000 2.148 80 K HA -0.123 4.197 4.320 -0.001 0.000 0.204 80 K C 2.235 178.831 176.600 -0.008 0.000 1.050 80 K CA 1.767 58.045 56.287 -0.015 0.000 0.942 80 K CB -1.065 31.429 32.500 -0.010 0.000 0.724 80 K HN 0.452 nan 8.250 nan 0.000 0.446 81 K N 0.903 121.300 120.400 -0.006 0.000 2.426 81 K HA 0.114 4.434 4.320 -0.001 0.000 0.193 81 K C 0.695 177.300 176.600 0.008 0.000 1.028 81 K CA 0.470 56.757 56.287 0.001 0.000 1.047 81 K CB -0.012 32.489 32.500 0.001 0.000 0.821 81 K HN 0.525 nan 8.250 nan 0.000 0.513 82 N N 0.865 119.570 118.700 0.009 0.000 2.765 82 N HA 0.113 4.852 4.740 -0.001 0.000 0.277 82 N C -2.448 173.080 175.510 0.029 0.000 1.750 82 N CA -1.170 51.893 53.050 0.023 0.000 0.827 82 N CB 1.890 40.398 38.487 0.034 0.000 1.200 82 N HN 0.111 nan 8.380 nan 0.000 0.494 83 P HA -0.098 nan 4.420 nan 0.000 0.222 83 P C 0.493 177.812 177.300 0.032 0.000 1.147 83 P CA 1.043 64.155 63.100 0.019 0.000 0.790 83 P CB 0.573 32.275 31.700 0.004 0.000 0.780 84 D N -0.189 120.231 120.400 0.033 0.000 2.219 84 D HA -0.073 4.566 4.640 -0.001 0.000 0.205 84 D C 1.951 178.288 176.300 0.061 0.000 0.970 84 D CA 0.776 54.796 54.000 0.033 0.000 0.851 84 D CB -0.442 40.372 40.800 0.024 0.000 0.943 84 D HN 0.087 nan 8.370 nan 0.000 0.488 85 V N 0.237 120.210 119.914 0.098 0.000 2.871 85 V HA -0.138 3.982 4.120 -0.001 0.000 0.256 85 V C 2.290 178.550 176.094 0.276 0.000 1.082 85 V CA 0.752 63.160 62.300 0.180 0.000 1.105 85 V CB -0.096 31.841 31.823 0.190 0.000 0.713 85 V HN 0.275 nan 8.190 nan 0.000 0.473 86 C N 0.070 119.490 119.300 0.199 0.000 2.514 86 C HA 0.422 4.881 4.460 -0.001 0.000 0.271 86 C C 1.731 176.754 174.990 0.056 0.000 1.399 86 C CA -0.352 58.782 59.018 0.194 0.000 1.765 86 C CB -1.126 26.670 27.740 0.094 0.000 1.893 86 C HN 0.544 nan 8.230 nan 0.000 0.531 87 A N -0.043 122.804 122.820 0.044 0.000 2.280 87 A HA 0.477 4.796 4.320 -0.001 0.000 0.268 87 A C 0.569 178.186 177.584 0.055 0.000 1.111 87 A CA -0.183 51.868 52.037 0.023 0.000 0.814 87 A CB 0.013 19.020 19.000 0.013 0.000 1.093 87 A HN 0.324 nan 8.150 nan 0.000 0.498 88 F N 0.648 120.539 119.950 -0.098 0.000 2.084 88 F HA 0.150 4.677 4.527 -0.001 0.000 0.283 88 F C 1.470 177.212 175.800 -0.096 0.000 1.141 88 F CA 2.373 60.304 58.000 -0.115 0.000 1.146 88 F CB -0.161 38.763 39.000 -0.128 0.000 1.035 88 F HN 0.460 nan 8.300 nan 0.000 0.485 89 V N -2.597 117.114 119.914 -0.339 0.000 3.355 89 V HA 0.374 4.494 4.120 -0.001 0.000 0.330 89 V C 0.687 176.694 176.094 -0.144 0.000 1.479 89 V CA -0.026 62.042 62.300 -0.386 0.000 1.150 89 V CB 0.014 31.464 31.823 -0.621 0.000 1.044 89 V HN 0.197 nan 8.190 nan 0.000 0.501 90 E N 2.208 122.379 120.200 -0.049 0.000 2.204 90 E HA 0.074 4.424 4.350 -0.001 0.000 0.194 90 E C 0.929 177.511 176.600 -0.029 0.000 0.989 90 E CA 1.586 57.975 56.400 -0.018 0.000 0.824 90 E CB 0.105 29.809 29.700 0.007 0.000 0.756 90 E HN 0.894 nan 8.360 nan 0.000 0.477 91 V N -2.591 117.301 119.914 -0.037 0.000 3.040 91 V HA 0.587 4.706 4.120 -0.001 0.000 0.312 91 V C -2.625 173.445 176.094 -0.040 0.000 1.115 91 V CA -2.704 59.578 62.300 -0.030 0.000 0.998 91 V CB 2.008 33.822 31.823 -0.016 0.000 1.042 91 V HN -0.183 nan 8.190 nan 0.000 0.433 92 P HA 0.357 nan 4.420 nan 0.000 0.274 92 P C 0.070 177.360 177.300 -0.018 0.000 1.237 92 P CA 0.204 63.284 63.100 -0.032 0.000 0.793 92 P CB 1.639 33.325 31.700 -0.025 0.000 0.977 93 S N -1.165 114.526 115.700 -0.014 0.000 2.702 93 S HA -0.008 4.461 4.470 -0.001 0.000 0.257 93 S C 1.183 175.791 174.600 0.013 0.000 0.981 93 S CA -0.295 57.909 58.200 0.007 0.000 1.414 93 S CB -0.831 62.382 63.200 0.021 0.000 1.239 93 S HN 0.239 nan 8.310 nan 0.000 0.676 94 L N 3.293 124.516 121.223 -0.000 0.000 1.989 94 L HA -0.004 4.336 4.340 -0.001 0.000 0.211 94 L C 1.685 178.557 176.870 0.003 0.000 1.071 94 L CA 2.483 57.324 54.840 0.001 0.000 0.749 94 L CB -0.935 41.118 42.059 -0.010 0.000 0.890 94 L HN 0.172 nan 8.230 nan 0.000 0.431 95 D N 0.094 120.493 120.400 -0.001 0.000 2.116 95 D HA -0.225 4.414 4.640 -0.001 0.000 0.193 95 D C 2.197 178.502 176.300 0.008 0.000 0.998 95 D CA 1.786 55.786 54.000 -0.001 0.000 0.836 95 D CB -0.458 40.341 40.800 -0.003 0.000 0.951 95 D HN 0.540 nan 8.370 nan 0.000 0.449 96 A N 0.797 123.628 122.820 0.018 0.000 1.902 96 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 96 A C 2.194 179.804 177.584 0.044 0.000 1.181 96 A CA 1.505 53.561 52.037 0.032 0.000 0.623 96 A CB -0.453 18.571 19.000 0.039 0.000 0.818 96 A HN 0.137 nan 8.150 nan 0.000 0.443 97 R N -0.769 119.758 120.500 0.045 0.000 2.081 97 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 97 R C 2.426 178.739 176.300 0.021 0.000 1.131 97 R CA 1.341 57.472 56.100 0.053 0.000 0.960 97 R CB -0.284 30.051 30.300 0.058 0.000 0.856 97 R HN 0.533 nan 8.270 nan 0.000 0.436 98 Q N 0.371 120.174 119.800 0.005 0.000 2.096 98 Q HA -0.138 4.201 4.340 -0.001 0.000 0.204 98 Q C 2.227 178.214 176.000 -0.022 0.000 0.982 98 Q CA 1.869 57.661 55.803 -0.018 0.000 0.850 98 Q CB -0.383 28.340 28.738 -0.025 0.000 0.901 98 Q HN 0.373 nan 8.270 nan 0.000 0.422 99 A N 0.666 123.484 122.820 -0.004 0.000 1.933 99 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 99 A C 2.191 179.774 177.584 -0.001 0.000 1.175 99 A CA 1.545 53.581 52.037 -0.000 0.000 0.628 99 A CB -0.492 18.518 19.000 0.017 0.000 0.814 99 A HN 0.313 nan 8.150 nan 0.000 0.444 100 M N -0.716 118.890 119.600 0.011 0.000 2.132 100 M HA -0.072 4.408 4.480 -0.001 0.000 0.263 100 M C 2.083 178.288 176.300 -0.158 0.000 1.065 100 M CA 1.307 56.595 55.300 -0.021 0.000 1.122 100 M CB -0.473 32.170 32.600 0.072 0.000 1.365 100 M HN 0.359 nan 8.290 nan 0.000 0.411 101 L N -0.181 120.979 121.223 -0.104 0.000 2.046 101 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 101 L C 2.864 179.677 176.870 -0.096 0.000 1.077 101 L CA 1.063 55.837 54.840 -0.110 0.000 0.747 101 L CB -0.968 41.051 42.059 -0.066 0.000 0.896 101 L HN 0.306 nan 8.230 nan 0.000 0.432 102 A N -0.153 122.623 122.820 -0.074 0.000 1.948 102 A HA -0.255 4.064 4.320 -0.001 0.000 0.220 102 A C 2.269 179.820 177.584 -0.055 0.000 1.177 102 A CA 2.054 54.054 52.037 -0.061 0.000 0.636 102 A CB -0.400 18.573 19.000 -0.045 0.000 0.815 102 A HN 0.365 nan 8.150 nan 0.000 0.449 103 M N -2.143 117.417 119.600 -0.066 0.000 2.155 103 M HA -0.028 4.451 4.480 -0.001 0.000 0.258 103 M C 2.278 178.527 176.300 -0.084 0.000 1.092 103 M CA 1.673 56.942 55.300 -0.053 0.000 1.153 103 M CB -0.320 32.266 32.600 -0.024 0.000 1.316 103 M HN 0.400 nan 8.290 nan 0.000 0.431 104 E N 0.522 120.597 120.200 -0.209 0.000 2.077 104 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 104 E C 1.750 178.293 176.600 -0.095 0.000 0.989 104 E CA 1.417 57.669 56.400 -0.246 0.000 0.800 104 E CB -0.311 28.977 29.700 -0.686 0.000 0.746 104 E HN 0.234 nan 8.360 nan 0.000 0.452 105 V N 1.152 121.030 119.914 -0.059 0.000 2.255 105 V HA -0.195 3.924 4.120 -0.001 0.000 0.247 105 V C -0.704 175.466 176.094 0.127 0.000 1.051 105 V CA 2.387 64.729 62.300 0.069 0.000 1.018 105 V CB -1.523 30.371 31.823 0.119 0.000 0.641 105 V HN 0.286 nan 8.190 nan 0.000 0.445 106 P HA -0.149 nan 4.420 nan 0.000 0.217 106 P C 1.742 179.073 177.300 0.052 0.000 1.150 106 P CA 1.400 64.518 63.100 0.029 0.000 0.832 106 P CB -0.075 31.606 31.700 -0.032 0.000 0.787 107 R N 0.004 120.525 120.500 0.034 0.000 2.070 107 R HA -0.099 4.240 4.340 -0.001 0.000 0.233 107 R C 2.194 178.527 176.300 0.055 0.000 1.137 107 R CA 1.451 57.574 56.100 0.038 0.000 0.945 107 R CB -1.070 29.250 30.300 0.033 0.000 0.845 107 R HN 0.119 nan 8.270 nan 0.000 0.430 108 L N 0.385 121.646 121.223 0.063 0.000 2.046 108 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 108 L C 2.745 179.663 176.870 0.080 0.000 1.077 108 L CA 1.281 56.163 54.840 0.070 0.000 0.747 108 L CB -0.565 41.539 42.059 0.074 0.000 0.896 108 L HN 0.410 nan 8.230 nan 0.000 0.432 109 A N 0.097 122.994 122.820 0.128 0.000 1.883 109 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 109 A C 2.398 180.045 177.584 0.106 0.000 1.186 109 A CA 2.105 54.243 52.037 0.168 0.000 0.624 109 A CB -0.519 18.729 19.000 0.413 0.000 0.822 109 A HN 0.349 nan 8.150 nan 0.000 0.444 110 K N -0.133 120.317 120.400 0.082 0.000 2.032 110 K HA -0.230 4.089 4.320 -0.001 0.000 0.209 110 K C 1.894 178.512 176.600 0.031 0.000 1.048 110 K CA 1.888 58.202 56.287 0.046 0.000 0.927 110 K CB -0.240 32.278 32.500 0.030 0.000 0.712 110 K HN 0.632 nan 8.250 nan 0.000 0.441 111 E N -0.053 120.165 120.200 0.030 0.000 2.085 111 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 111 E C 1.974 178.573 176.600 -0.001 0.000 0.994 111 E CA 1.291 57.701 56.400 0.016 0.000 0.801 111 E CB -0.141 29.570 29.700 0.019 0.000 0.743 111 E HN 0.465 nan 8.360 nan 0.000 0.453 112 A N 1.249 124.066 122.820 -0.004 0.000 1.930 112 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 112 A C 2.367 179.927 177.584 -0.039 0.000 1.175 112 A CA 1.467 53.480 52.037 -0.041 0.000 0.627 112 A CB -0.581 18.390 19.000 -0.049 0.000 0.815 112 A HN 0.288 nan 8.150 nan 0.000 0.443 113 A N -0.212 122.600 122.820 -0.013 0.000 1.902 113 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 113 A C 1.929 179.514 177.584 0.001 0.000 1.181 113 A CA 1.678 53.708 52.037 -0.011 0.000 0.623 113 A CB -0.426 18.581 19.000 0.012 0.000 0.818 113 A HN 0.470 nan 8.150 nan 0.000 0.443 114 E N 0.147 120.351 120.200 0.007 0.000 2.077 114 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 114 E C 1.970 178.578 176.600 0.013 0.000 0.989 114 E CA 1.527 57.935 56.400 0.014 0.000 0.800 114 E CB -0.269 29.437 29.700 0.010 0.000 0.746 114 E HN 0.551 nan 8.360 nan 0.000 0.452 115 K N 0.773 121.170 120.400 -0.005 0.000 2.097 115 K HA -0.036 4.283 4.320 -0.001 0.000 0.205 115 K C 1.995 178.593 176.600 -0.003 0.000 1.050 115 K CA 1.188 57.468 56.287 -0.012 0.000 0.938 115 K CB -0.364 32.112 32.500 -0.040 0.000 0.718 115 K HN 0.110 nan 8.250 nan 0.000 0.442 116 A N 0.772 123.583 122.820 -0.014 0.000 1.873 116 A HA -0.125 4.194 4.320 -0.001 0.000 0.215 116 A C 2.160 179.794 177.584 0.082 0.000 1.186 116 A CA 1.400 53.432 52.037 -0.007 0.000 0.616 116 A CB -0.667 18.295 19.000 -0.064 0.000 0.823 116 A HN 0.215 nan 8.150 nan 0.000 0.442 117 I N -0.326 120.308 120.570 0.108 0.000 2.361 117 I HA -0.295 3.875 4.170 -0.001 0.000 0.251 117 I C 3.265 179.491 176.117 0.181 0.000 1.133 117 I CA 1.426 62.871 61.300 0.241 0.000 1.413 117 I CB -0.611 37.502 38.000 0.188 0.000 1.073 117 I HN 0.571 nan 8.210 nan 0.000 0.424 118 Q N 0.861 120.716 119.800 0.090 0.000 2.079 118 Q HA -0.273 4.066 4.340 -0.001 0.000 0.200 118 Q C 2.071 178.102 176.000 0.053 0.000 0.974 118 Q CA 1.871 57.703 55.803 0.047 0.000 0.840 118 Q CB -0.863 27.888 28.738 0.023 0.000 0.898 118 Q HN 0.676 nan 8.270 nan 0.000 0.430 119 E N -1.443 118.801 120.200 0.074 0.000 2.047 119 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 119 E C 1.919 178.598 176.600 0.132 0.000 0.987 119 E CA 1.205 57.648 56.400 0.073 0.000 0.799 119 E CB -0.297 29.437 29.700 0.056 0.000 0.752 119 E HN 0.787 nan 8.360 nan 0.000 0.449 120 W N 0.922 122.200 121.300 -0.037 0.000 2.321 120 W HA -0.186 4.474 4.660 -0.001 0.000 0.306 120 W C 1.566 178.066 176.519 -0.032 0.000 1.217 120 W CA 2.906 60.230 57.345 -0.035 0.000 1.257 120 W CB -0.654 28.784 29.460 -0.037 0.000 1.145 120 W HN 0.388 nan 8.180 nan 0.000 0.509 121 G N -0.804 107.940 108.800 -0.092 0.000 2.205 121 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.261 121 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.261 121 G C 0.468 175.090 174.900 -0.465 0.000 0.980 121 G CA 0.589 45.545 45.100 -0.240 0.000 0.632 121 G HN 0.424 nan 8.290 nan 0.000 0.533 122 Q N 0.369 119.589 119.800 -0.968 0.000 2.180 122 Q HA 0.643 4.983 4.340 -0.001 0.000 0.241 122 Q C 0.423 175.998 176.000 -0.708 0.000 0.970 122 Q CA -0.151 55.022 55.803 -1.050 0.000 0.919 122 Q CB 1.111 28.775 28.738 -1.790 0.000 1.222 122 Q HN 0.312 nan 8.270 nan 0.000 0.482 123 S N 0.178 115.613 115.700 -0.442 0.000 2.564 123 S HA 0.023 4.492 4.470 -0.001 0.000 0.278 123 S C 0.997 175.553 174.600 -0.075 0.000 1.333 123 S CA -0.337 57.742 58.200 -0.202 0.000 1.048 123 S CB 0.360 63.479 63.200 -0.134 0.000 0.900 123 S HN 0.592 nan 8.310 nan 0.000 0.505 124 K N 2.188 122.594 120.400 0.010 0.000 2.515 124 K HA -0.042 4.277 4.320 -0.001 0.000 0.196 124 K C 1.565 178.128 176.600 -0.062 0.000 1.038 124 K CA 1.366 57.702 56.287 0.081 0.000 0.967 124 K CB -0.323 32.195 32.500 0.030 0.000 0.780 124 K HN 0.549 nan 8.250 nan 0.000 0.483 125 S N 0.036 115.644 115.700 -0.153 0.000 2.522 125 S HA 0.026 4.495 4.470 -0.001 0.000 0.227 125 S C 1.909 176.411 174.600 -0.163 0.000 0.986 125 S CA 0.298 58.264 58.200 -0.391 0.000 0.929 125 S CB -0.043 63.026 63.200 -0.218 0.000 0.769 125 S HN 0.480 nan 8.310 nan 0.000 0.529 126 G N 1.007 109.825 108.800 0.030 0.000 2.683 126 G HA2 0.286 4.246 3.960 -0.001 0.000 0.213 126 G HA3 0.286 4.246 3.960 -0.001 0.000 0.213 126 G C 0.468 175.491 174.900 0.206 0.000 1.142 126 G CA -0.400 44.798 45.100 0.164 0.000 0.793 126 G HN 0.549 nan 8.290 nan 0.000 0.534 127 I N 2.511 123.175 120.570 0.156 0.000 2.581 127 I HA 0.043 4.212 4.170 -0.001 0.000 0.285 127 I C 1.819 177.944 176.117 0.013 0.000 1.129 127 I CA 0.261 61.589 61.300 0.046 0.000 1.397 127 I CB 1.383 39.380 38.000 -0.005 0.000 1.399 127 I HN 0.119 nan 8.210 nan 0.000 0.537 128 T N 1.851 116.426 114.554 0.036 0.000 3.015 128 T HA 0.177 4.526 4.350 -0.001 0.000 0.250 128 T C 0.659 175.226 174.700 -0.222 0.000 1.057 128 T CA 0.267 62.344 62.100 -0.038 0.000 1.066 128 T CB 0.146 69.037 68.868 0.039 0.000 0.959 128 T HN 0.497 nan 8.240 nan 0.000 0.488 129 H N -0.112 118.938 119.070 -0.033 0.000 2.895 129 H HA 0.684 5.239 4.556 -0.001 0.000 0.373 129 H C -1.790 173.509 175.328 -0.049 0.000 1.174 129 H CA -1.042 54.985 56.048 -0.034 0.000 1.144 129 H CB 2.537 32.274 29.762 -0.042 0.000 1.793 129 H HN 0.098 nan 8.280 nan 0.000 0.551 130 L N 2.781 124.059 121.223 0.091 0.000 2.441 130 L HA 0.448 4.787 4.340 -0.001 0.000 0.270 130 L C -1.510 175.390 176.870 0.051 0.000 0.973 130 L CA -0.293 54.576 54.840 0.048 0.000 0.842 130 L CB 0.997 43.081 42.059 0.041 0.000 1.239 130 L HN 0.512 nan 8.230 nan 0.000 0.406 131 I N 5.551 126.128 120.570 0.012 0.000 2.355 131 I HA 0.343 4.512 4.170 -0.001 0.000 0.288 131 I C -1.193 174.917 176.117 -0.011 0.000 0.999 131 I CA -0.408 60.876 61.300 -0.026 0.000 1.163 131 I CB 1.281 39.230 38.000 -0.085 0.000 1.316 131 I HN 0.553 nan 8.210 nan 0.000 0.454 132 F N 7.708 127.575 119.950 -0.139 0.000 2.467 132 F HA 0.581 5.107 4.527 -0.001 0.000 0.336 132 F C -0.476 175.188 175.800 -0.225 0.000 1.123 132 F CA -0.744 57.186 58.000 -0.117 0.000 0.964 132 F CB 1.196 40.181 39.000 -0.024 0.000 1.136 132 F HN 0.479 nan 8.300 nan 0.000 0.447 133 C N 5.468 124.347 119.300 -0.701 0.000 2.498 133 C HA 0.882 5.342 4.460 -0.001 0.000 0.316 133 C C -0.961 173.793 174.990 -0.394 0.000 1.209 133 C CA -0.100 58.640 59.018 -0.463 0.000 1.518 133 C CB 0.524 28.044 27.740 -0.367 0.000 2.147 133 C HN 0.917 nan 8.230 nan 0.000 0.483 134 S N 2.772 118.484 115.700 0.019 0.000 2.537 134 S HA 0.420 4.889 4.470 -0.001 0.000 0.270 134 S C 0.767 175.470 174.600 0.170 0.000 1.142 134 S CA -0.046 58.234 58.200 0.133 0.000 0.870 134 S CB 1.814 65.244 63.200 0.383 0.000 1.112 134 S HN 0.855 nan 8.310 nan 0.000 0.466 135 T N 2.305 116.887 114.554 0.047 0.000 2.737 135 T HA 0.002 4.352 4.350 -0.001 0.000 0.269 135 T C 0.922 175.675 174.700 0.088 0.000 1.040 135 T CA 2.042 64.151 62.100 0.015 0.000 1.142 135 T CB -0.443 68.386 68.868 -0.065 0.000 0.861 135 T HN 0.971 nan 8.240 nan 0.000 0.456 136 T N -2.256 112.355 114.554 0.095 0.000 2.762 136 T HA 0.569 4.918 4.350 -0.001 0.000 0.301 136 T C -1.136 173.505 174.700 -0.099 0.000 1.299 136 T CA -0.840 61.278 62.100 0.030 0.000 1.005 136 T CB 2.420 71.281 68.868 -0.011 0.000 1.377 136 T HN -0.104 nan 8.240 nan 0.000 0.504 137 T N 1.552 115.919 114.554 -0.312 0.000 3.032 137 T HA 0.590 4.939 4.350 -0.001 0.000 0.312 137 T C -1.883 172.641 174.700 -0.293 0.000 1.078 137 T CA -1.399 60.428 62.100 -0.455 0.000 1.028 137 T CB 1.763 69.941 68.868 -1.149 0.000 1.091 137 T HN 0.572 nan 8.240 nan 0.000 0.457 138 P HA 0.143 nan 4.420 nan 0.000 0.219 138 P C -0.237 176.986 177.300 -0.127 0.000 1.150 138 P CA 0.953 63.974 63.100 -0.131 0.000 0.814 138 P CB 0.449 32.093 31.700 -0.095 0.000 0.787 139 D N -0.848 119.460 120.400 -0.154 0.000 2.801 139 D HA 0.515 5.154 4.640 -0.001 0.000 0.277 139 D C -0.581 175.637 176.300 -0.137 0.000 1.125 139 D CA -0.473 53.452 54.000 -0.126 0.000 1.102 139 D CB 0.672 41.408 40.800 -0.107 0.000 1.400 139 D HN -0.150 nan 8.370 nan 0.000 0.601 140 L N 0.989 122.145 121.223 -0.113 0.000 2.406 140 L HA 0.412 4.751 4.340 -0.001 0.000 0.272 140 L C -2.283 174.499 176.870 -0.147 0.000 0.980 140 L CA -1.163 53.615 54.840 -0.104 0.000 0.831 140 L CB 1.339 43.355 42.059 -0.072 0.000 1.253 140 L HN 0.119 nan 8.230 nan 0.000 0.406 141 P HA 0.335 nan 4.420 nan 0.000 0.270 141 P C 0.224 177.471 177.300 -0.089 0.000 1.223 141 P CA -0.404 62.603 63.100 -0.155 0.000 0.785 141 P CB 0.530 32.028 31.700 -0.338 0.000 0.923 142 G N -0.256 108.540 108.800 -0.006 0.000 2.621 142 G HA2 0.337 4.296 3.960 -0.001 0.000 0.271 142 G HA3 0.337 4.296 3.960 -0.001 0.000 0.271 142 G C 0.962 175.828 174.900 -0.057 0.000 1.236 142 G CA -0.075 44.979 45.100 -0.076 0.000 0.958 142 G HN 0.537 nan 8.290 nan 0.000 0.512 143 A N -0.298 122.418 122.820 -0.173 0.000 2.070 143 A HA -0.068 4.251 4.320 -0.001 0.000 0.220 143 A C 2.032 179.265 177.584 -0.584 0.000 1.159 143 A CA 2.058 53.886 52.037 -0.348 0.000 0.656 143 A CB -0.499 18.250 19.000 -0.418 0.000 0.800 143 A HN 0.751 nan 8.150 nan 0.000 0.453 144 D N -0.593 119.559 120.400 -0.414 0.000 2.123 144 D HA -0.257 4.382 4.640 -0.001 0.000 0.196 144 D C 1.785 178.009 176.300 -0.127 0.000 0.992 144 D CA 1.504 55.318 54.000 -0.309 0.000 0.833 144 D CB -0.728 40.102 40.800 0.050 0.000 0.954 144 D HN 0.491 nan 8.370 nan 0.000 0.455 145 F N 1.898 121.770 119.950 -0.130 0.000 2.102 145 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 145 F C 2.492 178.232 175.800 -0.100 0.000 1.105 145 F CA 1.822 59.773 58.000 -0.083 0.000 1.239 145 F CB -0.088 38.878 39.000 -0.056 0.000 0.991 145 F HN -0.148 nan 8.300 nan 0.000 0.474 146 E N 0.310 120.558 120.200 0.080 0.000 2.077 146 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 146 E C 2.072 178.594 176.600 -0.129 0.000 0.989 146 E CA 1.814 58.212 56.400 -0.003 0.000 0.800 146 E CB -0.635 29.072 29.700 0.011 0.000 0.746 146 E HN 0.288 nan 8.360 nan 0.000 0.452 147 V N 1.004 120.808 119.914 -0.182 0.000 2.295 147 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 147 V C 2.438 178.463 176.094 -0.114 0.000 1.049 147 V CA 1.894 64.120 62.300 -0.124 0.000 1.024 147 V CB -1.159 30.598 31.823 -0.110 0.000 0.648 147 V HN 0.445 nan 8.190 nan 0.000 0.447 148 A N -0.097 122.620 122.820 -0.171 0.000 1.908 148 A HA -0.289 4.031 4.320 -0.001 0.000 0.218 148 A C 2.362 179.820 177.584 -0.210 0.000 1.181 148 A CA 2.310 54.241 52.037 -0.178 0.000 0.627 148 A CB -0.511 18.354 19.000 -0.226 0.000 0.818 148 A HN 0.559 nan 8.150 nan 0.000 0.445 149 K N -0.237 119.980 120.400 -0.304 0.000 2.002 149 K HA -0.086 4.233 4.320 -0.001 0.000 0.209 149 K C 1.906 178.436 176.600 -0.117 0.000 1.048 149 K CA 1.507 57.645 56.287 -0.247 0.000 0.930 149 K CB -0.353 31.989 32.500 -0.263 0.000 0.714 149 K HN 0.466 nan 8.250 nan 0.000 0.438 150 L N 0.958 122.129 121.223 -0.088 0.000 2.079 150 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 150 L C 2.285 179.135 176.870 -0.034 0.000 1.081 150 L CA 1.046 55.861 54.840 -0.043 0.000 0.752 150 L CB -0.301 41.742 42.059 -0.026 0.000 0.896 150 L HN 0.251 nan 8.230 nan 0.000 0.433 151 L N -0.482 120.716 121.223 -0.042 0.000 2.478 151 L HA 0.084 4.423 4.340 -0.001 0.000 0.223 151 L C 1.355 178.206 176.870 -0.031 0.000 1.140 151 L CA 0.496 55.320 54.840 -0.027 0.000 0.842 151 L CB -0.526 41.520 42.059 -0.022 0.000 0.953 151 L HN 0.481 nan 8.230 nan 0.000 0.452 152 G N 0.981 109.755 108.800 -0.044 0.000 2.246 152 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.273 152 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.273 152 G C 0.156 175.039 174.900 -0.028 0.000 1.055 152 G CA -0.156 44.926 45.100 -0.031 0.000 0.851 152 G HN 0.212 nan 8.290 nan 0.000 0.500 153 L N -0.360 120.833 121.223 -0.049 0.000 2.453 153 L HA 0.316 4.655 4.340 -0.001 0.000 0.261 153 L C 1.416 178.299 176.870 0.022 0.000 1.179 153 L CA -0.885 53.924 54.840 -0.052 0.000 0.813 153 L CB 0.384 42.407 42.059 -0.061 0.000 1.110 153 L HN 0.286 nan 8.230 nan 0.000 0.466 154 H N 1.631 120.680 119.070 -0.035 0.000 2.972 154 H HA -0.047 4.508 4.556 -0.001 0.000 0.343 154 H C -1.473 173.823 175.328 -0.053 0.000 1.054 154 H CA -1.183 54.844 56.048 -0.035 0.000 1.412 154 H CB 0.642 30.390 29.762 -0.024 0.000 1.385 154 H HN 0.396 nan 8.280 nan 0.000 0.600 155 P HA -0.162 nan 4.420 nan 0.000 0.219 155 P C 1.091 178.398 177.300 0.011 0.000 1.146 155 P CA 1.394 64.497 63.100 0.005 0.000 0.808 155 P CB 0.235 31.934 31.700 -0.001 0.000 0.779 156 S N -1.690 114.024 115.700 0.024 0.000 2.650 156 S HA 0.052 4.521 4.470 -0.001 0.000 0.219 156 S C 0.727 175.322 174.600 -0.010 0.000 0.960 156 S CA -0.433 57.771 58.200 0.006 0.000 0.925 156 S CB -1.221 61.975 63.200 -0.006 0.000 0.775 156 S HN 0.002 nan 8.310 nan 0.000 0.525 157 V N 2.470 122.383 119.914 -0.002 0.000 2.599 157 V HA 0.188 4.307 4.120 -0.001 0.000 0.300 157 V C -0.023 176.028 176.094 -0.072 0.000 1.034 157 V CA -0.193 62.077 62.300 -0.049 0.000 1.115 157 V CB 0.189 31.992 31.823 -0.034 0.000 0.934 157 V HN 0.424 nan 8.190 nan 0.000 0.485 158 K N 7.286 127.592 120.400 -0.157 0.000 2.316 158 K HA 0.388 4.707 4.320 -0.001 0.000 0.289 158 K C -0.250 176.349 176.600 -0.002 0.000 1.070 158 K CA -0.033 56.192 56.287 -0.102 0.000 0.928 158 K CB 0.650 33.022 32.500 -0.213 0.000 1.039 158 K HN 0.664 nan 8.250 nan 0.000 0.480 159 R N 1.629 122.146 120.500 0.029 0.000 2.474 159 R HA 0.502 4.842 4.340 -0.001 0.000 0.295 159 R C -0.816 175.516 176.300 0.054 0.000 0.980 159 R CA -0.877 55.254 56.100 0.051 0.000 0.934 159 R CB 1.623 31.958 30.300 0.058 0.000 1.101 159 R HN 0.208 nan 8.270 nan 0.000 0.469 160 V N 1.601 121.538 119.914 0.038 0.000 2.524 160 V HA 0.410 4.529 4.120 -0.001 0.000 0.297 160 V C 0.009 176.061 176.094 -0.070 0.000 1.035 160 V CA -0.884 61.413 62.300 -0.005 0.000 0.867 160 V CB 1.965 33.776 31.823 -0.019 0.000 1.004 160 V HN 0.974 nan 8.190 nan 0.000 0.426 161 G N 3.082 111.802 108.800 -0.133 0.000 2.332 161 G HA2 0.560 4.520 3.960 -0.001 0.000 0.310 161 G HA3 0.560 4.520 3.960 -0.001 0.000 0.310 161 G C -0.784 173.649 174.900 -0.777 0.000 1.123 161 G CA -0.393 44.416 45.100 -0.484 0.000 0.873 161 G HN 0.557 nan 8.290 nan 0.000 0.460 162 V N 3.289 122.623 119.914 -0.967 0.000 2.284 162 V HA 0.404 4.523 4.120 -0.001 0.000 0.274 162 V C -0.754 174.927 176.094 -0.688 0.000 1.023 162 V CA -0.473 61.368 62.300 -0.764 0.000 0.808 162 V CB -0.473 30.960 31.823 -0.650 0.000 1.035 162 V HN 0.572 nan 8.190 nan 0.000 0.445 163 F N 1.480 121.470 119.950 0.067 0.000 2.538 163 F HA 0.492 5.018 4.527 -0.001 0.000 0.325 163 F C 1.027 176.953 175.800 0.209 0.000 1.066 163 F CA -0.908 57.159 58.000 0.113 0.000 0.946 163 F CB 1.621 40.678 39.000 0.095 0.000 1.199 163 F HN 0.349 nan 8.300 nan 0.000 0.473 164 Q N 0.084 120.061 119.800 0.294 0.000 2.481 164 Q HA -0.273 4.066 4.340 -0.001 0.000 0.272 164 Q C 0.184 176.218 176.000 0.058 0.000 1.157 164 Q CA 0.592 56.480 55.803 0.141 0.000 0.935 164 Q CB -1.317 27.489 28.738 0.114 0.000 1.338 164 Q HN 0.740 nan 8.270 nan 0.000 0.494 165 H N -1.520 117.461 119.070 -0.148 0.000 2.388 165 H HA 0.316 4.872 4.556 -0.001 0.000 0.304 165 H C 1.453 176.402 175.328 -0.632 0.000 1.049 165 H CA 1.692 57.533 56.048 -0.345 0.000 1.371 165 H CB 0.487 29.974 29.762 -0.458 0.000 1.436 165 H HN 0.545 nan 8.280 nan 0.000 0.544 166 G N -1.099 107.463 108.800 -0.396 0.000 2.378 166 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.198 166 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.198 166 G C 0.837 175.462 174.900 -0.458 0.000 1.223 166 G CA -0.249 44.623 45.100 -0.380 0.000 1.088 166 G HN 0.321 nan 8.290 nan 0.000 0.530 167 C N 0.859 119.950 119.300 -0.349 0.000 2.500 167 C HA 0.213 4.672 4.460 -0.001 0.000 0.273 167 C C 2.431 177.129 174.990 -0.486 0.000 1.428 167 C CA 1.576 60.338 59.018 -0.426 0.000 1.766 167 C CB -2.131 25.377 27.740 -0.386 0.000 1.817 167 C HN 0.574 nan 8.230 nan 0.000 0.543 168 F N 1.066 120.888 119.950 -0.213 0.000 2.710 168 F HA 0.384 4.910 4.527 -0.001 0.000 0.298 168 F C 1.977 177.694 175.800 -0.138 0.000 1.137 168 F CA 0.339 58.238 58.000 -0.169 0.000 1.444 168 F CB -1.111 37.869 39.000 -0.032 0.000 1.111 168 F HN 0.014 nan 8.300 nan 0.000 0.580 169 A N 1.527 124.103 122.820 -0.407 0.000 2.076 169 A HA 0.005 4.324 4.320 -0.001 0.000 0.220 169 A C 2.461 179.954 177.584 -0.152 0.000 1.160 169 A CA 1.453 53.327 52.037 -0.271 0.000 0.653 169 A CB -1.691 17.078 19.000 -0.385 0.000 0.801 169 A HN 0.533 nan 8.150 nan 0.000 0.455 170 G N -0.747 107.935 108.800 -0.197 0.000 2.448 170 G HA2 0.053 4.012 3.960 -0.001 0.000 0.219 170 G HA3 0.053 4.012 3.960 -0.001 0.000 0.219 170 G C 1.356 176.190 174.900 -0.110 0.000 1.127 170 G CA 1.197 46.143 45.100 -0.257 0.000 0.766 170 G HN 0.664 nan 8.290 nan 0.000 0.552 171 G N -0.078 108.686 108.800 -0.060 0.000 2.459 171 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.213 171 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.213 171 G C 1.785 176.688 174.900 0.005 0.000 1.155 171 G CA 1.388 46.474 45.100 -0.024 0.000 0.811 171 G HN 0.325 nan 8.290 nan 0.000 0.534 172 T N 1.787 116.374 114.554 0.055 0.000 2.684 172 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 172 T C 2.709 177.387 174.700 -0.036 0.000 1.036 172 T CA 2.152 64.278 62.100 0.044 0.000 1.148 172 T CB -0.625 68.306 68.868 0.105 0.000 0.863 172 T HN 0.327 nan 8.240 nan 0.000 0.436 173 V N 0.418 120.297 119.914 -0.057 0.000 2.568 173 V HA -0.081 4.038 4.120 -0.001 0.000 0.253 173 V C 2.250 178.302 176.094 -0.069 0.000 1.072 173 V CA 1.471 63.722 62.300 -0.082 0.000 1.084 173 V CB -1.212 30.561 31.823 -0.084 0.000 0.676 173 V HN 0.436 nan 8.190 nan 0.000 0.469 174 L N -0.092 121.111 121.223 -0.033 0.000 2.072 174 L HA -0.015 4.324 4.340 -0.001 0.000 0.205 174 L C 2.959 179.791 176.870 -0.064 0.000 1.079 174 L CA 1.961 56.773 54.840 -0.047 0.000 0.752 174 L CB -0.606 41.443 42.059 -0.017 0.000 0.906 174 L HN 0.297 nan 8.230 nan 0.000 0.436 175 R N 0.475 120.935 120.500 -0.068 0.000 2.081 175 R HA -0.171 4.169 4.340 -0.001 0.000 0.235 175 R C 2.262 178.512 176.300 -0.083 0.000 1.131 175 R CA 1.575 57.622 56.100 -0.088 0.000 0.960 175 R CB -0.130 30.111 30.300 -0.098 0.000 0.856 175 R HN 0.258 nan 8.270 nan 0.000 0.436 176 M N -0.179 119.373 119.600 -0.079 0.000 2.123 176 M HA -0.015 4.464 4.480 -0.001 0.000 0.263 176 M C 2.493 178.736 176.300 -0.096 0.000 1.069 176 M CA 1.630 56.881 55.300 -0.083 0.000 1.133 176 M CB -0.175 32.373 32.600 -0.086 0.000 1.356 176 M HN 0.315 nan 8.290 nan 0.000 0.415 177 A N 0.661 123.420 122.820 -0.102 0.000 1.940 177 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 177 A C 2.146 179.666 177.584 -0.107 0.000 1.176 177 A CA 2.023 53.988 52.037 -0.119 0.000 0.631 177 A CB -0.731 18.196 19.000 -0.122 0.000 0.814 177 A HN 0.481 nan 8.150 nan 0.000 0.446 178 K N -0.339 120.016 120.400 -0.076 0.000 2.009 178 K HA -0.241 4.078 4.320 -0.001 0.000 0.210 178 K C 1.355 177.919 176.600 -0.059 0.000 1.049 178 K CA 1.970 58.230 56.287 -0.044 0.000 0.929 178 K CB -0.283 32.205 32.500 -0.021 0.000 0.714 178 K HN 0.394 nan 8.250 nan 0.000 0.440 179 D N 0.605 120.961 120.400 -0.073 0.000 2.117 179 D HA -0.134 4.506 4.640 -0.001 0.000 0.198 179 D C 2.042 178.277 176.300 -0.107 0.000 0.982 179 D CA 0.842 54.797 54.000 -0.077 0.000 0.828 179 D CB -0.175 40.584 40.800 -0.069 0.000 0.967 179 D HN 0.128 nan 8.370 nan 0.000 0.464 180 L N 1.133 122.265 121.223 -0.152 0.000 2.017 180 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 180 L C 2.445 179.152 176.870 -0.271 0.000 1.073 180 L CA 1.492 56.173 54.840 -0.264 0.000 0.745 180 L CB -0.919 40.911 42.059 -0.382 0.000 0.894 180 L HN -0.046 nan 8.230 nan 0.000 0.432 181 A N -0.834 121.866 122.820 -0.200 0.000 1.858 181 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 181 A C 2.226 179.755 177.584 -0.092 0.000 1.190 181 A CA 1.745 53.697 52.037 -0.141 0.000 0.617 181 A CB -0.545 18.395 19.000 -0.100 0.000 0.827 181 A HN 0.499 nan 8.150 nan 0.000 0.443 182 E N -0.592 119.562 120.200 -0.077 0.000 2.208 182 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 182 E C 1.573 178.132 176.600 -0.069 0.000 0.988 182 E CA 0.772 57.131 56.400 -0.069 0.000 0.828 182 E CB -0.150 29.508 29.700 -0.070 0.000 0.763 182 E HN 0.677 nan 8.360 nan 0.000 0.478 183 N N 0.601 119.259 118.700 -0.070 0.000 2.336 183 N HA -0.017 4.722 4.740 -0.001 0.000 0.189 183 N C -0.469 175.017 175.510 -0.041 0.000 1.113 183 N CA 0.118 53.137 53.050 -0.051 0.000 0.858 183 N CB 0.372 38.834 38.487 -0.042 0.000 0.970 183 N HN 0.041 nan 8.380 nan 0.000 0.471 184 N N 1.254 119.925 118.700 -0.047 0.000 2.576 184 N HA 0.077 4.816 4.740 -0.001 0.000 0.269 184 N C -1.125 174.378 175.510 -0.011 0.000 1.058 184 N CA -0.345 52.697 53.050 -0.014 0.000 0.860 184 N CB 1.912 40.417 38.487 0.031 0.000 1.249 184 N HN 0.147 nan 8.380 nan 0.000 0.525 185 R N 0.627 121.113 120.500 -0.024 0.000 2.504 185 R HA 0.075 4.414 4.340 -0.001 0.000 0.291 185 R C 1.138 177.442 176.300 0.007 0.000 0.974 185 R CA 1.669 57.757 56.100 -0.020 0.000 1.077 185 R CB -0.032 30.243 30.300 -0.041 0.000 0.926 185 R HN 0.835 nan 8.270 nan 0.000 0.407 186 G N 2.159 110.971 108.800 0.019 0.000 2.205 186 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.261 186 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.261 186 G C 0.166 175.108 174.900 0.070 0.000 0.980 186 G CA 0.143 45.270 45.100 0.045 0.000 0.632 186 G HN 0.951 nan 8.290 nan 0.000 0.533 187 A N 0.363 123.221 122.820 0.063 0.000 2.511 187 A HA 0.617 4.937 4.320 -0.001 0.000 0.242 187 A C 0.646 178.258 177.584 0.048 0.000 1.069 187 A CA 0.438 52.534 52.037 0.099 0.000 0.763 187 A CB 0.266 19.306 19.000 0.066 0.000 1.001 187 A HN 0.364 nan 8.150 nan 0.000 0.498 188 R N 2.220 122.757 120.500 0.061 0.000 2.435 188 R HA 0.386 4.725 4.340 -0.001 0.000 0.308 188 R C -1.450 174.789 176.300 -0.102 0.000 0.975 188 R CA -0.522 55.534 56.100 -0.072 0.000 0.867 188 R CB 1.326 31.591 30.300 -0.059 0.000 1.171 188 R HN 0.457 nan 8.270 nan 0.000 0.470 189 V N 4.667 124.487 119.914 -0.156 0.000 2.383 189 V HA 0.248 4.368 4.120 -0.001 0.000 0.275 189 V C 0.206 176.182 176.094 -0.196 0.000 1.036 189 V CA -0.891 61.335 62.300 -0.124 0.000 0.889 189 V CB 1.389 33.126 31.823 -0.144 0.000 0.985 189 V HN 0.447 nan 8.190 nan 0.000 0.459 190 L N 7.519 128.653 121.223 -0.147 0.000 2.281 190 L HA 0.527 4.866 4.340 -0.001 0.000 0.285 190 L C -0.265 176.532 176.870 -0.122 0.000 1.074 190 L CA 0.432 55.175 54.840 -0.162 0.000 0.817 190 L CB 1.229 43.224 42.059 -0.107 0.000 1.168 190 L HN 0.444 nan 8.230 nan 0.000 0.434 191 V N 7.298 127.111 119.914 -0.168 0.000 2.409 191 V HA 0.515 4.634 4.120 -0.001 0.000 0.291 191 V C 0.043 176.020 176.094 -0.195 0.000 1.020 191 V CA -0.393 61.799 62.300 -0.180 0.000 0.848 191 V CB 1.382 33.062 31.823 -0.238 0.000 0.990 191 V HN 0.636 nan 8.190 nan 0.000 0.430 192 I N 3.861 124.320 120.570 -0.186 0.000 2.582 192 I HA 0.516 4.685 4.170 -0.001 0.000 0.292 192 I C -0.808 175.059 176.117 -0.417 0.000 1.066 192 I CA -0.282 60.878 61.300 -0.234 0.000 1.053 192 I CB 2.220 40.145 38.000 -0.126 0.000 1.241 192 I HN 0.499 nan 8.210 nan 0.000 0.421 193 C N 3.631 122.763 119.300 -0.280 0.000 2.340 193 C HA 0.607 5.067 4.460 -0.001 0.000 0.323 193 C C 0.185 175.044 174.990 -0.219 0.000 1.260 193 C CA -0.517 58.332 59.018 -0.280 0.000 1.464 193 C CB 0.977 28.682 27.740 -0.059 0.000 2.156 193 C HN 0.751 nan 8.230 nan 0.000 0.476 194 S N 3.301 118.829 115.700 -0.286 0.000 2.659 194 S HA 0.591 5.061 4.470 -0.001 0.000 0.312 194 S C -1.006 173.582 174.600 -0.019 0.000 1.114 194 S CA -0.324 57.831 58.200 -0.075 0.000 1.063 194 S CB 0.377 63.609 63.200 0.053 0.000 0.996 194 S HN 0.765 nan 8.310 nan 0.000 0.478 195 E N 2.124 122.324 120.200 -0.001 0.000 2.293 195 E HA 0.522 4.871 4.350 -0.001 0.000 0.270 195 E C -0.924 175.689 176.600 0.021 0.000 0.879 195 E CA -0.706 55.690 56.400 -0.006 0.000 0.756 195 E CB 2.079 31.753 29.700 -0.042 0.000 1.208 195 E HN 0.506 nan 8.360 nan 0.000 0.428 196 T N -0.491 114.075 114.554 0.020 0.000 3.105 196 T HA 0.171 4.520 4.350 -0.001 0.000 0.321 196 T C 0.538 175.283 174.700 0.075 0.000 1.135 196 T CA -0.384 61.750 62.100 0.057 0.000 1.053 196 T CB 1.000 69.885 68.868 0.028 0.000 1.133 196 T HN 0.473 nan 8.240 nan 0.000 0.463 197 T N 1.754 116.392 114.554 0.141 0.000 3.228 197 T HA 0.138 4.487 4.350 -0.001 0.000 0.261 197 T C 2.124 176.973 174.700 0.249 0.000 1.171 197 T CA 0.786 63.006 62.100 0.200 0.000 1.056 197 T CB -0.373 68.677 68.868 0.303 0.000 0.938 197 T HN 0.721 nan 8.240 nan 0.000 0.539 198 A N 0.821 123.760 122.820 0.199 0.000 1.978 198 A HA 0.020 4.339 4.320 -0.001 0.000 0.220 198 A C 2.445 180.136 177.584 0.179 0.000 1.170 198 A CA 1.521 53.683 52.037 0.210 0.000 0.636 198 A CB -0.883 18.191 19.000 0.123 0.000 0.810 198 A HN 0.509 nan 8.150 nan 0.000 0.448 199 V N -0.143 119.849 119.914 0.131 0.000 3.354 199 V HA -0.037 4.082 4.120 -0.001 0.000 0.258 199 V C 2.269 178.453 176.094 0.150 0.000 1.159 199 V CA 2.286 64.651 62.300 0.109 0.000 1.125 199 V CB -0.125 31.728 31.823 0.050 0.000 0.774 199 V HN 0.816 nan 8.190 nan 0.000 0.464 200 T N -3.451 111.224 114.554 0.203 0.000 2.990 200 T HA 0.195 4.544 4.350 -0.001 0.000 0.249 200 T C 0.604 175.537 174.700 0.388 0.000 1.039 200 T CA -0.187 62.084 62.100 0.284 0.000 1.036 200 T CB -0.341 68.651 68.868 0.206 0.000 0.994 200 T HN 0.274 nan 8.240 nan 0.000 0.489 201 F N 4.569 124.672 119.950 0.255 0.000 2.578 201 F HA 0.403 4.930 4.527 -0.001 0.000 0.376 201 F C 0.575 176.523 175.800 0.245 0.000 1.085 201 F CA -0.344 57.829 58.000 0.288 0.000 1.260 201 F CB 0.466 39.632 39.000 0.276 0.000 1.095 201 F HN 0.362 nan 8.300 nan 0.000 0.573 202 R N 3.957 124.279 120.500 -0.298 0.000 2.728 202 R HA 0.575 4.914 4.340 -0.001 0.000 0.274 202 R C -0.835 175.325 176.300 -0.234 0.000 1.030 202 R CA -0.853 55.182 56.100 -0.107 0.000 0.876 202 R CB 0.295 30.614 30.300 0.032 0.000 1.259 202 R HN 0.799 nan 8.270 nan 0.000 0.468 203 G N 1.079 109.827 108.800 -0.087 0.000 2.636 203 G HA2 0.393 4.353 3.960 -0.001 0.000 0.246 203 G HA3 0.393 4.353 3.960 -0.001 0.000 0.246 203 G C -2.124 172.693 174.900 -0.139 0.000 1.216 203 G CA -1.117 43.855 45.100 -0.212 0.000 0.854 203 G HN 0.539 nan 8.290 nan 0.000 0.572 204 P HA 0.248 nan 4.420 nan 0.000 0.274 204 P C -0.594 176.433 177.300 -0.456 0.000 1.237 204 P CA -0.168 62.716 63.100 -0.361 0.000 0.793 204 P CB 1.687 33.056 31.700 -0.551 0.000 0.977 205 S N -0.490 114.895 115.700 -0.524 0.000 2.649 205 S HA 0.431 4.900 4.470 -0.001 0.000 0.274 205 S C 0.981 175.399 174.600 -0.304 0.000 1.176 205 S CA 0.003 57.824 58.200 -0.633 0.000 0.988 205 S CB 0.490 62.728 63.200 -1.603 0.000 1.071 205 S HN 0.405 nan 8.310 nan 0.000 0.478 206 E N 1.888 121.988 120.200 -0.168 0.000 2.267 206 E HA -0.124 4.225 4.350 -0.001 0.000 0.197 206 E C 1.636 178.186 176.600 -0.083 0.000 0.998 206 E CA 1.954 58.307 56.400 -0.079 0.000 0.830 206 E CB -1.021 28.653 29.700 -0.043 0.000 0.751 206 E HN 0.928 nan 8.360 nan 0.000 0.491 207 T N -3.571 110.925 114.554 -0.096 0.000 3.107 207 T HA 0.192 4.542 4.350 -0.001 0.000 0.249 207 T C 0.221 174.715 174.700 -0.343 0.000 1.096 207 T CA 0.633 62.651 62.100 -0.136 0.000 1.012 207 T CB -0.191 68.647 68.868 -0.051 0.000 0.977 207 T HN 0.536 nan 8.240 nan 0.000 0.527 208 H N 0.242 119.228 119.070 -0.141 0.000 2.514 208 H HA 0.453 5.008 4.556 -0.001 0.000 0.226 208 H C 0.739 176.018 175.328 -0.082 0.000 1.421 208 H CA -0.547 55.457 56.048 -0.072 0.000 1.394 208 H CB 0.176 29.951 29.762 0.022 0.000 1.701 208 H HN 0.065 nan 8.280 nan 0.000 0.515 209 L N 0.250 121.481 121.223 0.013 0.000 2.265 209 L HA -0.144 4.195 4.340 -0.001 0.000 0.215 209 L C 1.669 178.591 176.870 0.087 0.000 1.117 209 L CA 1.151 56.016 54.840 0.043 0.000 0.782 209 L CB -0.069 42.012 42.059 0.035 0.000 0.914 209 L HN 0.560 nan 8.230 nan 0.000 0.441 210 D N -1.335 119.119 120.400 0.090 0.000 2.144 210 D HA -0.193 4.446 4.640 -0.001 0.000 0.200 210 D C 2.169 178.580 176.300 0.184 0.000 0.978 210 D CA 1.279 55.366 54.000 0.145 0.000 0.833 210 D CB -0.358 40.531 40.800 0.148 0.000 0.961 210 D HN 0.112 nan 8.370 nan 0.000 0.470 211 S N -0.385 115.322 115.700 0.011 0.000 2.382 211 S HA -0.084 4.385 4.470 -0.001 0.000 0.228 211 S C 1.803 176.486 174.600 0.138 0.000 1.027 211 S CA 0.330 58.387 58.200 -0.238 0.000 0.991 211 S CB -0.455 62.626 63.200 -0.199 0.000 0.823 211 S HN 0.274 nan 8.310 nan 0.000 0.469 212 L N 1.850 123.149 121.223 0.126 0.000 2.046 212 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 212 L C 2.312 179.349 176.870 0.278 0.000 1.077 212 L CA 1.766 56.710 54.840 0.173 0.000 0.747 212 L CB -1.381 40.777 42.059 0.165 0.000 0.896 212 L HN 0.263 nan 8.230 nan 0.000 0.432 213 V N 0.546 120.604 119.914 0.239 0.000 2.332 213 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 213 V C 2.800 178.952 176.094 0.097 0.000 1.055 213 V CA 1.744 64.143 62.300 0.165 0.000 1.038 213 V CB -1.395 30.502 31.823 0.123 0.000 0.651 213 V HN 0.628 nan 8.190 nan 0.000 0.450 214 G N -0.900 108.072 108.800 0.287 0.000 2.422 214 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 214 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 214 G C 1.420 176.356 174.900 0.060 0.000 1.146 214 G CA 0.515 45.625 45.100 0.017 0.000 0.769 214 G HN 0.476 nan 8.290 nan 0.000 0.547 215 Q N 0.420 120.391 119.800 0.284 0.000 2.291 215 Q HA 0.022 4.361 4.340 -0.001 0.000 0.206 215 Q C 2.663 178.774 176.000 0.186 0.000 0.976 215 Q CA 1.267 57.167 55.803 0.162 0.000 0.875 215 Q CB -0.449 28.195 28.738 -0.157 0.000 0.927 215 Q HN 0.521 nan 8.270 nan 0.000 0.450 216 A N -0.311 122.611 122.820 0.170 0.000 2.030 216 A HA 0.094 4.413 4.320 -0.001 0.000 0.215 216 A C 1.995 179.470 177.584 -0.181 0.000 1.164 216 A CA 0.311 52.343 52.037 -0.007 0.000 0.697 216 A CB -0.018 18.890 19.000 -0.153 0.000 0.827 216 A HN 0.271 nan 8.150 nan 0.000 0.457 217 L N -1.856 119.187 121.223 -0.301 0.000 2.286 217 L HA 0.241 4.580 4.340 -0.001 0.000 0.203 217 L C 0.000 176.679 176.870 -0.319 0.000 1.068 217 L CA -0.172 54.431 54.840 -0.395 0.000 0.811 217 L CB -0.494 41.220 42.059 -0.575 0.000 0.989 217 L HN 0.186 nan 8.230 nan 0.000 0.467 218 F N 1.299 121.214 119.950 -0.057 0.000 2.495 218 F HA 0.475 5.001 4.527 -0.001 0.000 0.365 218 F C 0.979 176.760 175.800 -0.031 0.000 1.090 218 F CA -0.612 57.355 58.000 -0.055 0.000 1.235 218 F CB 0.172 39.127 39.000 -0.075 0.000 1.119 218 F HN -0.148 nan 8.300 nan 0.000 0.562 219 G N 1.413 110.323 108.800 0.185 0.000 2.818 219 G HA2 0.563 4.522 3.960 -0.001 0.000 0.286 219 G HA3 0.563 4.522 3.960 -0.001 0.000 0.286 219 G C -1.767 173.202 174.900 0.115 0.000 1.364 219 G CA -0.851 44.317 45.100 0.112 0.000 0.938 219 G HN 0.377 nan 8.290 nan 0.000 0.490 220 D N -1.052 119.430 120.400 0.136 0.000 2.228 220 D HA 0.729 5.369 4.640 -0.001 0.000 0.247 220 D C 0.407 176.772 176.300 0.108 0.000 0.995 220 D CA 0.352 54.427 54.000 0.125 0.000 0.903 220 D CB 1.805 42.706 40.800 0.169 0.000 1.205 220 D HN 0.849 nan 8.370 nan 0.000 0.459 221 G N -1.101 107.741 108.800 0.071 0.000 2.340 221 G HA2 0.617 4.577 3.960 -0.001 0.000 0.298 221 G HA3 0.617 4.577 3.960 -0.001 0.000 0.298 221 G C -1.967 173.006 174.900 0.123 0.000 1.498 221 G CA -0.339 44.814 45.100 0.088 0.000 0.847 221 G HN 0.593 nan 8.290 nan 0.000 0.594 222 A N -0.207 122.738 122.820 0.209 0.000 2.486 222 A HA 0.975 5.294 4.320 -0.001 0.000 0.300 222 A C -0.024 177.646 177.584 0.144 0.000 1.048 222 A CA 0.213 52.334 52.037 0.139 0.000 0.696 222 A CB 1.718 20.759 19.000 0.067 0.000 1.278 222 A HN 2.250 nan 8.150 nan 0.000 0.405 223 S N 0.335 116.088 115.700 0.089 0.000 2.566 223 S HA 0.937 5.407 4.470 -0.001 0.000 0.298 223 S C -0.409 174.137 174.600 -0.090 0.000 1.083 223 S CA -0.143 58.038 58.200 -0.032 0.000 0.978 223 S CB 1.925 65.209 63.200 0.139 0.000 1.073 223 S HN 2.285 nan 8.310 nan 0.000 0.491 224 A N 1.757 124.483 122.820 -0.157 0.000 2.488 224 A HA 0.790 5.109 4.320 -0.001 0.000 0.298 224 A C -1.219 176.241 177.584 -0.206 0.000 1.044 224 A CA -0.824 51.113 52.037 -0.166 0.000 0.693 224 A CB 0.946 19.880 19.000 -0.109 0.000 1.272 224 A HN 0.877 nan 8.150 nan 0.000 0.402 225 L N 2.092 123.168 121.223 -0.245 0.000 2.350 225 L HA 0.654 4.993 4.340 -0.001 0.000 0.260 225 L C -0.970 175.740 176.870 -0.267 0.000 1.015 225 L CA -0.926 53.764 54.840 -0.250 0.000 0.821 225 L CB 1.989 43.863 42.059 -0.308 0.000 1.370 225 L HN 0.469 nan 8.230 nan 0.000 0.416 226 I N 2.442 122.829 120.570 -0.304 0.000 2.382 226 I HA 0.412 4.581 4.170 -0.001 0.000 0.286 226 I C -0.425 175.482 176.117 -0.351 0.000 1.002 226 I CA -0.435 60.585 61.300 -0.467 0.000 1.135 226 I CB 1.824 39.327 38.000 -0.829 0.000 1.288 226 I HN 0.184 nan 8.210 nan 0.000 0.448 227 V N 5.413 125.152 119.914 -0.293 0.000 2.495 227 V HA 0.944 5.063 4.120 -0.001 0.000 0.298 227 V C 0.344 176.336 176.094 -0.170 0.000 1.031 227 V CA -0.409 61.777 62.300 -0.190 0.000 0.871 227 V CB 1.854 33.585 31.823 -0.153 0.000 0.988 227 V HN 0.942 nan 8.190 nan 0.000 0.432 228 G N 2.409 111.147 108.800 -0.103 0.000 2.703 228 G HA2 0.732 4.691 3.960 -0.001 0.000 0.294 228 G HA3 0.732 4.691 3.960 -0.001 0.000 0.294 228 G C -1.069 173.825 174.900 -0.010 0.000 1.451 228 G CA -0.003 45.061 45.100 -0.060 0.000 0.869 228 G HN 1.016 nan 8.290 nan 0.000 0.516 229 A N 0.362 123.181 122.820 -0.002 0.000 2.256 229 A HA 0.753 5.072 4.320 -0.001 0.000 0.318 229 A C 0.099 177.699 177.584 0.027 0.000 1.103 229 A CA 0.096 52.144 52.037 0.019 0.000 0.860 229 A CB 0.346 19.344 19.000 -0.002 0.000 1.182 229 A HN 1.230 nan 8.150 nan 0.000 0.501 230 D N -0.437 119.982 120.400 0.032 0.000 2.737 230 D HA -0.099 4.540 4.640 -0.001 0.000 0.238 230 D C -2.194 174.133 176.300 0.044 0.000 1.157 230 D CA 1.108 55.127 54.000 0.031 0.000 0.694 230 D CB -1.851 38.959 40.800 0.017 0.000 1.021 230 D HN 0.471 nan 8.370 nan 0.000 0.420 231 P HA 0.041 nan 4.420 nan 0.000 0.264 231 P C 0.760 178.091 177.300 0.050 0.000 1.193 231 P CA -0.160 62.979 63.100 0.065 0.000 0.763 231 P CB 0.656 32.392 31.700 0.059 0.000 0.810 232 I N 5.503 126.106 120.570 0.056 0.000 2.581 232 I HA 0.029 4.199 4.170 -0.001 0.000 0.285 232 I C -1.792 174.335 176.117 0.018 0.000 1.129 232 I CA -1.783 59.535 61.300 0.030 0.000 1.397 232 I CB -0.295 37.718 38.000 0.022 0.000 1.399 232 I HN 0.133 nan 8.210 nan 0.000 0.537 233 P HA -0.061 nan 4.420 nan 0.000 0.262 233 P C -0.113 177.184 177.300 -0.005 0.000 1.182 233 P CA 0.310 63.412 63.100 0.004 0.000 0.761 233 P CB 0.365 32.066 31.700 0.002 0.000 0.795 234 Q N 0.061 119.857 119.800 -0.007 0.000 2.284 234 Q HA -0.175 4.164 4.340 -0.001 0.000 0.205 234 Q C 0.724 176.711 176.000 -0.022 0.000 0.682 234 Q CA 1.155 56.949 55.803 -0.015 0.000 1.401 234 Q CB -2.410 26.319 28.738 -0.016 0.000 1.643 234 Q HN 0.353 nan 8.270 nan 0.000 0.717 235 V N -0.998 118.904 119.914 -0.020 0.000 2.996 235 V HA 0.112 4.232 4.120 -0.001 0.000 0.235 235 V C 0.844 176.919 176.094 -0.032 0.000 1.205 235 V CA 1.032 63.309 62.300 -0.038 0.000 1.225 235 V CB 0.518 32.314 31.823 -0.045 0.000 0.995 235 V HN 0.159 nan 8.190 nan 0.000 0.484 236 E N 0.335 120.541 120.200 0.010 0.000 2.232 236 E HA 0.560 4.910 4.350 -0.001 0.000 0.264 236 E C -0.741 175.890 176.600 0.052 0.000 0.973 236 E CA -0.629 55.810 56.400 0.065 0.000 0.849 236 E CB 2.298 32.086 29.700 0.147 0.000 1.198 236 E HN 0.090 nan 8.360 nan 0.000 0.407 237 K N 0.883 121.323 120.400 0.067 0.000 2.541 237 K HA 0.532 4.851 4.320 -0.001 0.000 0.250 237 K C -1.625 174.983 176.600 0.013 0.000 0.950 237 K CA -0.460 55.840 56.287 0.022 0.000 0.805 237 K CB 1.613 34.115 32.500 0.002 0.000 1.166 237 K HN 0.564 nan 8.250 nan 0.000 0.430 238 A N 2.311 125.122 122.820 -0.015 0.000 2.310 238 A HA 0.360 4.679 4.320 -0.001 0.000 0.299 238 A C 0.808 178.315 177.584 -0.127 0.000 1.147 238 A CA -0.642 51.373 52.037 -0.038 0.000 0.818 238 A CB 0.138 19.128 19.000 -0.017 0.000 1.096 238 A HN 1.045 nan 8.150 nan 0.000 0.495 239 C N -0.863 118.326 119.300 -0.186 0.000 3.097 239 C HA 0.734 5.193 4.460 -0.001 0.000 0.335 239 C C 0.013 174.442 174.990 -0.935 0.000 1.283 239 C CA -0.530 58.185 59.018 -0.504 0.000 1.778 239 C CB -1.472 26.003 27.740 -0.441 0.000 2.365 239 C HN 0.541 nan 8.230 nan 0.000 0.627 240 F N 0.692 120.618 119.950 -0.040 0.000 2.654 240 F HA 0.548 5.075 4.527 -0.001 0.000 0.308 240 F C -0.555 175.234 175.800 -0.019 0.000 1.108 240 F CA -0.554 57.432 58.000 -0.024 0.000 0.957 240 F CB 1.173 40.172 39.000 -0.002 0.000 1.309 240 F HN -0.041 nan 8.300 nan 0.000 0.446 241 E N 2.188 122.493 120.200 0.175 0.000 2.210 241 E HA 0.519 4.868 4.350 -0.001 0.000 0.266 241 E C -1.082 175.529 176.600 0.019 0.000 0.883 241 E CA -0.664 55.772 56.400 0.060 0.000 0.761 241 E CB 2.567 32.236 29.700 -0.051 0.000 1.156 241 E HN 0.428 nan 8.360 nan 0.000 0.412 242 I N 3.958 124.553 120.570 0.042 0.000 2.278 242 I HA 0.028 4.197 4.170 -0.001 0.000 0.296 242 I C 1.054 177.197 176.117 0.043 0.000 1.121 242 I CA -0.152 61.163 61.300 0.025 0.000 1.267 242 I CB 0.465 38.486 38.000 0.034 0.000 1.447 242 I HN 0.424 nan 8.210 nan 0.000 0.509 243 V N 5.740 125.610 119.914 -0.074 0.000 2.331 243 V HA -0.017 4.103 4.120 -0.001 0.000 0.242 243 V C 0.233 176.497 176.094 0.283 0.000 1.034 243 V CA 0.922 63.167 62.300 -0.092 0.000 1.027 243 V CB -0.169 31.477 31.823 -0.295 0.000 0.667 243 V HN 0.805 nan 8.190 nan 0.000 0.457 244 W N -0.237 121.059 121.300 -0.006 0.000 3.217 244 W HA 0.553 5.213 4.660 -0.001 0.000 0.323 244 W C -0.818 175.660 176.519 -0.069 0.000 1.216 244 W CA -0.042 57.315 57.345 0.020 0.000 1.194 244 W CB 1.700 31.212 29.460 0.086 0.000 1.397 244 W HN 0.069 nan 8.180 nan 0.000 0.537 245 T N 1.411 115.515 114.554 -0.749 0.000 2.883 245 T HA 0.908 5.257 4.350 -0.001 0.000 0.301 245 T C -1.136 172.852 174.700 -1.187 0.000 1.158 245 T CA -0.514 61.157 62.100 -0.715 0.000 1.007 245 T CB 1.591 70.236 68.868 -0.371 0.000 1.186 245 T HN 1.306 nan 8.240 nan 0.000 0.499 246 A N 1.195 123.594 122.820 -0.702 0.000 2.574 246 A HA 0.806 5.125 4.320 -0.001 0.000 0.297 246 A C -1.262 176.192 177.584 -0.217 0.000 1.062 246 A CA -0.810 50.927 52.037 -0.499 0.000 0.686 246 A CB 2.110 20.886 19.000 -0.373 0.000 1.285 246 A HN 0.993 nan 8.150 nan 0.000 0.403 247 Q N 0.640 120.344 119.800 -0.161 0.000 2.323 247 Q HA 0.689 5.029 4.340 -0.001 0.000 0.271 247 Q C -1.329 174.616 176.000 -0.092 0.000 1.048 247 Q CA -0.307 55.422 55.803 -0.124 0.000 0.792 247 Q CB 2.310 30.961 28.738 -0.146 0.000 1.280 247 Q HN 0.876 nan 8.270 nan 0.000 0.441 248 T N 1.319 115.827 114.554 -0.076 0.000 2.843 248 T HA 0.581 4.930 4.350 -0.001 0.000 0.302 248 T C -1.670 172.988 174.700 -0.070 0.000 1.232 248 T CA -0.360 61.709 62.100 -0.052 0.000 1.009 248 T CB 1.725 70.592 68.868 -0.000 0.000 1.254 248 T HN 0.332 nan 8.240 nan 0.000 0.504 249 V N 3.690 123.573 119.914 -0.053 0.000 2.409 249 V HA 0.458 4.578 4.120 -0.001 0.000 0.291 249 V C 0.336 176.415 176.094 -0.026 0.000 1.020 249 V CA -0.840 61.429 62.300 -0.051 0.000 0.848 249 V CB 1.417 33.211 31.823 -0.049 0.000 0.990 249 V HN 0.825 nan 8.190 nan 0.000 0.430 250 V N 4.973 124.873 119.914 -0.023 0.000 2.529 250 V HA 0.364 4.483 4.120 -0.001 0.000 0.292 250 V C -1.734 174.352 176.094 -0.012 0.000 1.028 250 V CA -1.484 60.806 62.300 -0.017 0.000 1.074 250 V CB 0.302 32.108 31.823 -0.027 0.000 0.958 250 V HN 0.748 nan 8.190 nan 0.000 0.481 251 P HA 0.032 nan 4.420 nan 0.000 0.267 251 P C -0.129 177.170 177.300 -0.002 0.000 1.200 251 P CA 0.149 63.247 63.100 -0.004 0.000 0.772 251 P CB 0.190 31.890 31.700 -0.001 0.000 0.855 252 N N 0.485 119.186 118.700 0.002 0.000 2.699 252 N HA -0.161 4.578 4.740 -0.001 0.000 0.256 252 N C 0.224 175.738 175.510 0.006 0.000 0.993 252 N CA 1.349 54.402 53.050 0.005 0.000 0.759 252 N CB -1.749 36.741 38.487 0.004 0.000 0.906 252 N HN 0.627 nan 8.380 nan 0.000 0.541 253 S N -3.223 112.482 115.700 0.008 0.000 2.846 253 S HA 0.258 4.727 4.470 -0.001 0.000 0.249 253 S C 0.457 175.073 174.600 0.026 0.000 1.028 253 S CA 0.167 58.375 58.200 0.013 0.000 1.043 253 S CB 0.416 63.620 63.200 0.006 0.000 0.990 253 S HN 0.502 nan 8.310 nan 0.000 0.564 254 E N 0.941 121.156 120.200 0.025 0.000 2.415 254 E HA 0.466 4.815 4.350 -0.001 0.000 0.260 254 E C 1.227 177.853 176.600 0.043 0.000 1.016 254 E CA 0.040 56.460 56.400 0.034 0.000 0.924 254 E CB -0.946 28.771 29.700 0.027 0.000 0.961 254 E HN 1.534 nan 8.360 nan 0.000 0.459 255 G N 0.859 109.693 108.800 0.058 0.000 2.213 255 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.226 255 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.226 255 G C 1.557 176.504 174.900 0.078 0.000 0.992 255 G CA 1.068 46.208 45.100 0.067 0.000 0.632 255 G HN 1.802 nan 8.290 nan 0.000 0.511 256 A N -0.288 122.575 122.820 0.070 0.000 1.902 256 A HA 0.462 4.782 4.320 -0.001 0.000 0.217 256 A C 1.140 178.790 177.584 0.109 0.000 1.181 256 A CA 1.676 53.757 52.037 0.074 0.000 0.623 256 A CB -0.111 18.920 19.000 0.052 0.000 0.818 256 A HN 0.988 nan 8.150 nan 0.000 0.443 257 I N -1.558 119.087 120.570 0.124 0.000 2.512 257 I HA 0.591 4.761 4.170 -0.001 0.000 0.287 257 I C 0.058 176.270 176.117 0.158 0.000 1.069 257 I CA -0.361 61.038 61.300 0.165 0.000 1.056 257 I CB 2.116 40.223 38.000 0.177 0.000 1.229 257 I HN 0.230 nan 8.210 nan 0.000 0.429 258 G N 3.211 112.120 108.800 0.181 0.000 2.649 258 G HA2 0.820 4.780 3.960 -0.001 0.000 0.290 258 G HA3 0.820 4.780 3.960 -0.001 0.000 0.290 258 G C -1.463 173.546 174.900 0.182 0.000 1.426 258 G CA -0.727 44.466 45.100 0.154 0.000 0.794 258 G HN 0.812 nan 8.290 nan 0.000 0.483 259 G N -0.781 108.100 108.800 0.135 0.000 2.692 259 G HA2 0.687 4.646 3.960 -0.001 0.000 0.291 259 G HA3 0.687 4.646 3.960 -0.001 0.000 0.291 259 G C -1.662 173.289 174.900 0.085 0.000 1.423 259 G CA -0.755 44.426 45.100 0.136 0.000 0.843 259 G HN 0.550 nan 8.290 nan 0.000 0.486 260 K N 0.364 120.806 120.400 0.070 0.000 2.513 260 K HA 0.465 4.784 4.320 -0.001 0.000 0.251 260 K C -1.198 175.417 176.600 0.025 0.000 0.939 260 K CA -0.787 55.523 56.287 0.038 0.000 0.793 260 K CB 3.162 35.676 32.500 0.024 0.000 1.241 260 K HN 0.261 nan 8.250 nan 0.000 0.431 261 V N 4.836 124.761 119.914 0.018 0.000 2.353 261 V HA 0.304 4.423 4.120 -0.001 0.000 0.264 261 V C 0.198 176.289 176.094 -0.005 0.000 1.049 261 V CA -0.304 62.001 62.300 0.008 0.000 0.896 261 V CB 0.153 31.980 31.823 0.006 0.000 1.025 261 V HN 0.612 nan 8.190 nan 0.000 0.475 262 R N 2.927 123.417 120.500 -0.016 0.000 3.018 262 R HA 0.462 4.801 4.340 -0.001 0.000 0.243 262 R C 0.887 177.168 176.300 -0.032 0.000 1.315 262 R CA -0.864 55.220 56.100 -0.027 0.000 1.039 262 R CB 0.784 31.059 30.300 -0.042 0.000 1.315 262 R HN 0.549 nan 8.270 nan 0.000 0.492 263 E N 0.625 120.802 120.200 -0.037 0.000 2.338 263 E HA -0.101 4.249 4.350 -0.001 0.000 0.197 263 E C 1.299 177.873 176.600 -0.044 0.000 1.007 263 E CA 1.094 57.473 56.400 -0.035 0.000 0.849 263 E CB 0.137 29.817 29.700 -0.034 0.000 0.774 263 E HN 0.343 nan 8.360 nan 0.000 0.506 264 V N -3.383 116.491 119.914 -0.067 0.000 3.596 264 V HA 0.451 4.570 4.120 -0.001 0.000 0.289 264 V C 0.760 176.815 176.094 -0.065 0.000 1.336 264 V CA 0.177 62.423 62.300 -0.089 0.000 1.137 264 V CB -0.520 31.202 31.823 -0.169 0.000 0.966 264 V HN 0.232 nan 8.190 nan 0.000 0.428 265 G N 0.759 109.538 108.800 -0.034 0.000 2.472 265 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.205 265 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.205 265 G C -0.971 173.930 174.900 0.001 0.000 1.270 265 G CA -0.267 44.831 45.100 -0.002 0.000 0.974 265 G HN 0.912 nan 8.290 nan 0.000 0.542 266 L N 1.900 123.146 121.223 0.039 0.000 2.261 266 L HA 0.686 5.026 4.340 -0.001 0.000 0.289 266 L C 1.194 178.125 176.870 0.103 0.000 1.059 266 L CA 0.525 55.403 54.840 0.063 0.000 0.816 266 L CB 0.579 42.682 42.059 0.075 0.000 1.191 266 L HN 1.255 nan 8.230 nan 0.000 0.431 267 T N 2.183 116.769 114.554 0.054 0.000 2.928 267 T HA 0.730 5.079 4.350 -0.001 0.000 0.284 267 T C -0.341 174.443 174.700 0.141 0.000 1.008 267 T CA -0.575 61.527 62.100 0.004 0.000 1.057 267 T CB 1.135 69.935 68.868 -0.112 0.000 1.018 267 T HN 0.443 nan 8.240 nan 0.000 0.493 268 F N -1.837 118.164 119.950 0.084 0.000 2.576 268 F HA 0.835 5.361 4.527 -0.001 0.000 0.313 268 F C -0.437 175.453 175.800 0.151 0.000 1.078 268 F CA -1.438 56.629 58.000 0.113 0.000 0.921 268 F CB 0.959 40.039 39.000 0.133 0.000 1.232 268 F HN 0.825 nan 8.300 nan 0.000 0.459 269 Q N 2.323 122.310 119.800 0.311 0.000 2.312 269 Q HA 0.833 5.173 4.340 -0.001 0.000 0.263 269 Q C -2.209 173.969 176.000 0.296 0.000 0.995 269 Q CA -0.901 55.040 55.803 0.229 0.000 0.853 269 Q CB 2.061 30.894 28.738 0.157 0.000 1.300 269 Q HN 1.019 nan 8.270 nan 0.000 0.448 270 L N 1.373 122.750 121.223 0.256 0.000 2.555 270 L HA 0.456 4.796 4.340 -0.001 0.000 0.264 270 L C -0.825 176.134 176.870 0.148 0.000 0.972 270 L CA -0.363 54.617 54.840 0.233 0.000 0.876 270 L CB 1.980 44.226 42.059 0.311 0.000 1.216 270 L HN 0.737 nan 8.230 nan 0.000 0.415 271 K N 2.526 122.993 120.400 0.111 0.000 2.185 271 K HA 0.451 4.770 4.320 -0.001 0.000 0.271 271 K C 1.080 177.714 176.600 0.057 0.000 1.013 271 K CA 0.242 56.572 56.287 0.072 0.000 0.943 271 K CB 1.104 33.637 32.500 0.056 0.000 0.998 271 K HN 0.789 nan 8.250 nan 0.000 0.468 272 G N 1.027 109.851 108.800 0.040 0.000 2.509 272 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.218 272 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.218 272 G C 1.164 176.072 174.900 0.013 0.000 1.124 272 G CA 0.753 45.869 45.100 0.027 0.000 0.776 272 G HN 0.647 nan 8.290 nan 0.000 0.547 273 A N 0.074 122.901 122.820 0.013 0.000 2.206 273 A HA 0.317 4.637 4.320 -0.001 0.000 0.211 273 A C 2.377 179.953 177.584 -0.012 0.000 1.158 273 A CA 0.839 52.876 52.037 -0.001 0.000 0.761 273 A CB -0.133 18.867 19.000 0.001 0.000 0.801 273 A HN 0.183 nan 8.150 nan 0.000 0.473 274 V N 0.847 120.760 119.914 -0.002 0.000 2.282 274 V HA -0.224 3.895 4.120 -0.001 0.000 0.249 274 V C 0.012 176.067 176.094 -0.064 0.000 1.057 274 V CA 2.754 65.042 62.300 -0.019 0.000 1.032 274 V CB -1.505 30.328 31.823 0.016 0.000 0.645 274 V HN 0.389 nan 8.190 nan 0.000 0.447 275 P HA -0.117 nan 4.420 nan 0.000 0.215 275 P C 1.184 178.433 177.300 -0.084 0.000 1.157 275 P CA 1.583 64.640 63.100 -0.072 0.000 0.868 275 P CB -0.065 31.609 31.700 -0.044 0.000 0.788 276 D N -0.850 119.514 120.400 -0.059 0.000 2.097 276 D HA -0.115 4.524 4.640 -0.001 0.000 0.195 276 D C 2.046 178.304 176.300 -0.071 0.000 0.989 276 D CA 1.058 55.026 54.000 -0.055 0.000 0.827 276 D CB -0.881 39.898 40.800 -0.034 0.000 0.966 276 D HN 0.130 nan 8.370 nan 0.000 0.456 277 L N 0.419 121.599 121.223 -0.073 0.000 2.042 277 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 277 L C 2.557 179.346 176.870 -0.135 0.000 1.076 277 L CA 0.858 55.648 54.840 -0.082 0.000 0.749 277 L CB -0.337 41.683 42.059 -0.065 0.000 0.893 277 L HN 0.043 nan 8.230 nan 0.000 0.432 278 I N -0.425 120.020 120.570 -0.208 0.000 2.202 278 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 278 I C 2.749 178.706 176.117 -0.266 0.000 1.091 278 I CA 1.620 62.712 61.300 -0.346 0.000 1.368 278 I CB -0.339 37.299 38.000 -0.603 0.000 1.058 278 I HN 0.350 nan 8.210 nan 0.000 0.410 279 S N 1.111 116.697 115.700 -0.190 0.000 2.447 279 S HA -0.011 4.458 4.470 -0.001 0.000 0.233 279 S C 2.018 176.566 174.600 -0.087 0.000 1.006 279 S CA 0.701 58.822 58.200 -0.130 0.000 0.957 279 S CB -0.247 62.897 63.200 -0.094 0.000 0.773 279 S HN 0.383 nan 8.310 nan 0.000 0.507 280 A N 1.755 124.526 122.820 -0.082 0.000 2.072 280 A HA 0.227 4.546 4.320 -0.001 0.000 0.216 280 A C 1.649 179.208 177.584 -0.042 0.000 1.156 280 A CA 0.968 52.976 52.037 -0.049 0.000 0.701 280 A CB -0.368 18.607 19.000 -0.041 0.000 0.816 280 A HN 0.619 nan 8.150 nan 0.000 0.458 281 N N -1.441 117.218 118.700 -0.068 0.000 2.181 281 N HA 0.237 4.976 4.740 -0.001 0.000 0.207 281 N C 1.135 176.610 175.510 -0.058 0.000 1.182 281 N CA -0.032 52.989 53.050 -0.048 0.000 0.893 281 N CB 0.199 38.656 38.487 -0.050 0.000 1.032 281 N HN 0.432 nan 8.380 nan 0.000 0.513 282 I N 0.846 121.350 120.570 -0.111 0.000 2.315 282 I HA -0.213 3.957 4.170 -0.001 0.000 0.248 282 I C 2.230 178.303 176.117 -0.073 0.000 1.117 282 I CA 1.308 62.511 61.300 -0.161 0.000 1.404 282 I CB 0.255 38.105 38.000 -0.250 0.000 1.071 282 I HN 0.071 nan 8.210 nan 0.000 0.419 283 E N 1.366 121.555 120.200 -0.017 0.000 2.058 283 E HA -0.330 4.019 4.350 -0.001 0.000 0.194 283 E C 1.949 178.594 176.600 0.074 0.000 0.997 283 E CA 2.094 58.523 56.400 0.049 0.000 0.801 283 E CB -0.525 29.248 29.700 0.122 0.000 0.746 283 E HN 0.502 nan 8.360 nan 0.000 0.450 284 N N -0.526 118.216 118.700 0.070 0.000 2.149 284 N HA -0.168 4.572 4.740 -0.001 0.000 0.188 284 N C 1.543 177.112 175.510 0.100 0.000 1.019 284 N CA 1.534 54.636 53.050 0.087 0.000 0.857 284 N CB -0.244 38.282 38.487 0.065 0.000 0.997 284 N HN 0.325 nan 8.380 nan 0.000 0.426 285 C N 0.836 120.200 119.300 0.107 0.000 2.429 285 C HA -0.046 4.413 4.460 -0.001 0.000 0.277 285 C C 2.836 177.937 174.990 0.186 0.000 1.262 285 C CA 0.372 59.506 59.018 0.193 0.000 1.733 285 C CB -0.874 27.054 27.740 0.313 0.000 2.010 285 C HN 0.527 nan 8.230 nan 0.000 0.483 286 M N 0.422 120.087 119.600 0.107 0.000 2.086 286 M HA -0.093 4.386 4.480 -0.001 0.000 0.261 286 M C 2.271 178.619 176.300 0.079 0.000 1.067 286 M CA 1.518 56.792 55.300 -0.043 0.000 1.116 286 M CB -1.506 30.645 32.600 -0.748 0.000 1.348 286 M HN 0.257 nan 8.290 nan 0.000 0.407 287 V N 0.377 120.388 119.914 0.161 0.000 2.287 287 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 287 V C 2.228 178.394 176.094 0.121 0.000 1.053 287 V CA 1.834 64.298 62.300 0.273 0.000 1.027 287 V CB -0.801 31.167 31.823 0.242 0.000 0.646 287 V HN 0.486 nan 8.190 nan 0.000 0.447 288 E N -0.290 119.949 120.200 0.066 0.000 2.204 288 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 288 E C 2.180 178.645 176.600 -0.224 0.000 0.989 288 E CA 1.166 57.565 56.400 -0.003 0.000 0.824 288 E CB -0.186 29.570 29.700 0.093 0.000 0.756 288 E HN 0.627 nan 8.360 nan 0.000 0.477 289 A N -0.270 122.373 122.820 -0.294 0.000 1.956 289 A HA 0.027 4.346 4.320 -0.001 0.000 0.212 289 A C 1.386 178.420 177.584 -0.917 0.000 1.188 289 A CA 0.494 52.002 52.037 -0.881 0.000 0.675 289 A CB -0.010 18.641 19.000 -0.581 0.000 0.845 289 A HN 0.159 nan 8.150 nan 0.000 0.455 290 F N -0.917 118.953 119.950 -0.133 0.000 2.678 290 F HA 0.180 4.707 4.527 -0.001 0.000 0.305 290 F C 2.372 178.196 175.800 0.040 0.000 1.090 290 F CA 0.459 58.505 58.000 0.077 0.000 1.272 290 F CB 0.131 39.266 39.000 0.225 0.000 1.060 290 F HN 0.207 nan 8.300 nan 0.000 0.576 291 S N 0.843 116.586 115.700 0.072 0.000 2.368 291 S HA -0.242 4.227 4.470 -0.001 0.000 0.225 291 S C 2.195 176.738 174.600 -0.094 0.000 1.030 291 S CA 1.927 60.146 58.200 0.031 0.000 0.999 291 S CB -0.322 62.876 63.200 -0.004 0.000 0.844 291 S HN 0.640 nan 8.310 nan 0.000 0.459 292 Q N -1.125 118.479 119.800 -0.326 0.000 2.291 292 Q HA -0.054 4.285 4.340 -0.001 0.000 0.205 292 Q C 0.842 176.554 176.000 -0.481 0.000 0.970 292 Q CA 1.199 56.709 55.803 -0.489 0.000 0.876 292 Q CB -0.441 27.812 28.738 -0.807 0.000 0.935 292 Q HN 0.658 nan 8.270 nan 0.000 0.455 293 F N 0.578 120.500 119.950 -0.046 0.000 2.664 293 F HA 0.338 4.865 4.527 -0.001 0.000 0.303 293 F C 1.047 176.874 175.800 0.044 0.000 1.092 293 F CA 0.394 58.400 58.000 0.010 0.000 1.305 293 F CB 0.378 39.413 39.000 0.058 0.000 1.054 293 F HN 0.104 nan 8.300 nan 0.000 0.565 294 K N 1.070 121.561 120.400 0.152 0.000 3.125 294 K HA -0.217 4.102 4.320 -0.001 0.000 0.268 294 K C -0.280 176.393 176.600 0.123 0.000 1.078 294 K CA 1.314 57.665 56.287 0.106 0.000 0.775 294 K CB -3.071 29.474 32.500 0.074 0.000 1.253 294 K HN 0.486 nan 8.250 nan 0.000 0.486 295 I N 0.858 121.544 120.570 0.194 0.000 2.418 295 I HA 0.394 4.564 4.170 -0.001 0.000 0.287 295 I C 1.222 177.408 176.117 0.114 0.000 1.008 295 I CA -0.127 61.262 61.300 0.148 0.000 1.104 295 I CB 2.281 40.393 38.000 0.187 0.000 1.264 295 I HN 0.449 nan 8.210 nan 0.000 0.438 296 S N 1.617 117.224 115.700 -0.154 0.000 2.589 296 S HA 0.106 4.575 4.470 -0.001 0.000 0.235 296 S C 0.254 174.224 174.600 -1.051 0.000 1.051 296 S CA -0.278 57.590 58.200 -0.552 0.000 0.978 296 S CB 0.246 63.257 63.200 -0.315 0.000 0.929 296 S HN 0.602 nan 8.310 nan 0.000 0.523 297 D N 1.242 121.321 120.400 -0.535 0.000 2.456 297 D HA 0.283 4.923 4.640 -0.001 0.000 0.219 297 D C 0.243 176.470 176.300 -0.123 0.000 1.126 297 D CA -0.789 52.962 54.000 -0.416 0.000 0.890 297 D CB 0.035 40.723 40.800 -0.188 0.000 1.025 297 D HN 0.429 nan 8.370 nan 0.000 0.511 298 W N 2.372 123.705 121.300 0.055 0.000 2.389 298 W HA -0.117 4.542 4.660 -0.001 0.000 0.267 298 W C 1.515 178.170 176.519 0.227 0.000 1.219 298 W CA -0.472 56.969 57.345 0.160 0.000 1.189 298 W CB 0.003 29.627 29.460 0.274 0.000 1.129 298 W HN 0.353 nan 8.180 nan 0.000 0.581 299 N N 0.585 119.454 118.700 0.282 0.000 2.398 299 N HA -0.027 4.713 4.740 -0.001 0.000 0.188 299 N C 0.918 176.529 175.510 0.168 0.000 1.122 299 N CA 0.733 53.907 53.050 0.206 0.000 0.866 299 N CB -0.062 38.483 38.487 0.097 0.000 0.970 299 N HN 0.333 nan 8.380 nan 0.000 0.462 300 K N 0.313 120.789 120.400 0.127 0.000 2.458 300 K HA 0.211 4.531 4.320 -0.001 0.000 0.194 300 K C 0.169 176.803 176.600 0.057 0.000 1.024 300 K CA 0.230 56.560 56.287 0.072 0.000 1.108 300 K CB 0.561 33.072 32.500 0.019 0.000 0.846 300 K HN 0.045 nan 8.250 nan 0.000 0.518 301 L N 0.803 122.081 121.223 0.092 0.000 2.319 301 L HA 0.471 4.811 4.340 -0.001 0.000 0.267 301 L C -0.275 176.668 176.870 0.122 0.000 1.011 301 L CA -1.577 53.216 54.840 -0.079 0.000 0.818 301 L CB 1.018 42.830 42.059 -0.411 0.000 1.316 301 L HN -0.061 nan 8.230 nan 0.000 0.432 302 F N -1.313 118.660 119.950 0.037 0.000 2.399 302 F HA 0.634 5.160 4.527 -0.001 0.000 0.334 302 F C -1.011 174.820 175.800 0.053 0.000 1.097 302 F CA -1.045 57.038 58.000 0.139 0.000 1.076 302 F CB 0.475 39.542 39.000 0.111 0.000 1.162 302 F HN 0.196 nan 8.300 nan 0.000 0.495 303 W N 2.387 123.812 121.300 0.208 0.000 2.627 303 W HA 0.720 5.379 4.660 -0.001 0.000 0.339 303 W C -1.428 175.182 176.519 0.152 0.000 1.058 303 W CA -1.063 56.353 57.345 0.118 0.000 1.223 303 W CB 2.133 31.661 29.460 0.113 0.000 1.389 303 W HN 0.405 nan 8.180 nan 0.000 0.541 304 V N 3.653 123.728 119.914 0.269 0.000 2.532 304 V HA 0.472 4.591 4.120 -0.001 0.000 0.294 304 V C -1.040 175.174 176.094 0.199 0.000 1.036 304 V CA -0.922 61.487 62.300 0.181 0.000 0.876 304 V CB 1.469 33.317 31.823 0.042 0.000 1.012 304 V HN 0.291 nan 8.190 nan 0.000 0.432 305 V N 3.306 123.357 119.914 0.228 0.000 2.638 305 V HA 0.402 4.521 4.120 -0.001 0.000 0.306 305 V C -0.278 175.865 176.094 0.082 0.000 1.052 305 V CA -0.985 61.437 62.300 0.204 0.000 0.885 305 V CB 2.021 34.056 31.823 0.352 0.000 0.999 305 V HN 0.984 nan 8.190 nan 0.000 0.424 306 H N 7.616 126.592 119.070 -0.157 0.000 3.107 306 H HA 0.135 4.691 4.556 -0.001 0.000 0.301 306 H C -2.003 173.358 175.328 0.055 0.000 0.981 306 H CA -1.138 54.844 56.048 -0.110 0.000 1.443 306 H CB 1.079 30.708 29.762 -0.222 0.000 1.479 306 H HN 0.378 nan 8.280 nan 0.000 0.564 307 P HA 0.093 nan 4.420 nan 0.000 0.220 307 P C 0.917 177.986 177.300 -0.385 0.000 1.806 307 P CA 0.140 63.081 63.100 -0.266 0.000 0.976 307 P CB 0.034 31.645 31.700 -0.148 0.000 1.952 308 G N 1.017 109.602 108.800 -0.357 0.000 2.442 308 G HA2 0.039 3.998 3.960 -0.001 0.000 0.219 308 G HA3 0.039 3.998 3.960 -0.001 0.000 0.219 308 G C 0.704 175.575 174.900 -0.047 0.000 1.141 308 G CA 0.612 45.656 45.100 -0.094 0.000 0.763 308 G HN 0.632 nan 8.290 nan 0.000 0.554 309 G N -2.219 106.558 108.800 -0.038 0.000 2.702 309 G HA2 0.410 4.369 3.960 -0.001 0.000 0.296 309 G HA3 0.410 4.369 3.960 -0.001 0.000 0.296 309 G C 0.270 175.149 174.900 -0.035 0.000 1.463 309 G CA -0.132 44.938 45.100 -0.051 0.000 0.890 309 G HN 0.048 nan 8.290 nan 0.000 0.534 310 R N 0.743 121.215 120.500 -0.047 0.000 2.103 310 R HA -0.147 4.192 4.340 -0.001 0.000 0.242 310 R C 2.682 178.967 176.300 -0.025 0.000 1.142 310 R CA 2.387 58.466 56.100 -0.035 0.000 0.960 310 R CB -0.340 29.934 30.300 -0.043 0.000 0.858 310 R HN 0.646 nan 8.270 nan 0.000 0.439 311 A N 1.117 123.920 122.820 -0.028 0.000 1.908 311 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 311 A C 2.186 179.754 177.584 -0.027 0.000 1.181 311 A CA 1.505 53.526 52.037 -0.026 0.000 0.627 311 A CB -0.497 18.488 19.000 -0.025 0.000 0.818 311 A HN 0.359 nan 8.150 nan 0.000 0.445 312 I N -0.315 120.243 120.570 -0.020 0.000 2.226 312 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 312 I C 2.312 178.427 176.117 -0.004 0.000 1.100 312 I CA 1.094 62.379 61.300 -0.026 0.000 1.374 312 I CB -0.373 37.628 38.000 0.002 0.000 1.057 312 I HN 0.299 nan 8.210 nan 0.000 0.413 313 L N 0.171 121.405 121.223 0.020 0.000 2.056 313 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 313 L C 2.147 179.006 176.870 -0.019 0.000 1.078 313 L CA 1.176 56.030 54.840 0.023 0.000 0.749 313 L CB -0.756 41.318 42.059 0.024 0.000 0.901 313 L HN 0.242 nan 8.230 nan 0.000 0.433 314 D N -0.059 120.326 120.400 -0.025 0.000 2.097 314 D HA -0.135 4.504 4.640 -0.001 0.000 0.195 314 D C 2.376 178.649 176.300 -0.044 0.000 0.989 314 D CA 0.955 54.934 54.000 -0.035 0.000 0.827 314 D CB -0.164 40.618 40.800 -0.030 0.000 0.966 314 D HN 0.123 nan 8.370 nan 0.000 0.456 315 R N 0.448 120.921 120.500 -0.046 0.000 2.115 315 R HA -0.034 4.306 4.340 -0.001 0.000 0.230 315 R C 2.233 178.493 176.300 -0.066 0.000 1.111 315 R CA 0.380 56.448 56.100 -0.054 0.000 0.976 315 R CB -0.431 29.833 30.300 -0.061 0.000 0.870 315 R HN 0.174 nan 8.270 nan 0.000 0.445 316 V N 0.712 120.582 119.914 -0.074 0.000 2.407 316 V HA -0.169 3.951 4.120 -0.001 0.000 0.245 316 V C 2.367 178.381 176.094 -0.134 0.000 1.041 316 V CA 1.495 63.738 62.300 -0.095 0.000 1.040 316 V CB -0.368 31.419 31.823 -0.060 0.000 0.671 316 V HN 0.349 nan 8.190 nan 0.000 0.455 317 E N 0.491 120.611 120.200 -0.133 0.000 2.038 317 E HA -0.254 4.096 4.350 -0.001 0.000 0.195 317 E C 2.243 178.783 176.600 -0.100 0.000 1.000 317 E CA 1.612 57.918 56.400 -0.157 0.000 0.803 317 E CB -0.223 29.408 29.700 -0.115 0.000 0.750 317 E HN 0.543 nan 8.360 nan 0.000 0.448 318 A N 1.076 123.857 122.820 -0.066 0.000 1.877 318 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 318 A C 2.124 179.695 177.584 -0.021 0.000 1.186 318 A CA 1.951 53.965 52.037 -0.039 0.000 0.620 318 A CB -0.501 18.480 19.000 -0.032 0.000 0.822 318 A HN 0.138 nan 8.150 nan 0.000 0.443 319 K N -0.158 120.227 120.400 -0.024 0.000 2.147 319 K HA 0.012 4.331 4.320 -0.001 0.000 0.205 319 K C 1.330 177.960 176.600 0.050 0.000 1.049 319 K CA 1.363 57.652 56.287 0.003 0.000 0.936 319 K CB -0.373 32.118 32.500 -0.015 0.000 0.722 319 K HN 0.479 nan 8.250 nan 0.000 0.446 320 L N 0.189 121.435 121.223 0.039 0.000 2.640 320 L HA 0.147 4.486 4.340 -0.001 0.000 0.230 320 L C 0.263 177.222 176.870 0.148 0.000 1.123 320 L CA -0.240 54.699 54.840 0.165 0.000 0.900 320 L CB -0.285 41.828 42.059 0.089 0.000 1.146 320 L HN 0.309 nan 8.230 nan 0.000 0.484 321 N N 1.934 120.659 118.700 0.041 0.000 2.705 321 N HA -0.188 4.551 4.740 -0.001 0.000 0.255 321 N C -0.448 175.058 175.510 -0.007 0.000 1.008 321 N CA 0.442 53.500 53.050 0.013 0.000 0.742 321 N CB -0.747 37.756 38.487 0.027 0.000 0.906 321 N HN 0.318 nan 8.380 nan 0.000 0.541 322 L N 1.302 122.478 121.223 -0.078 0.000 2.349 322 L HA 0.194 4.533 4.340 -0.001 0.000 0.275 322 L C 0.942 177.757 176.870 -0.091 0.000 1.115 322 L CA -0.806 53.952 54.840 -0.136 0.000 0.820 322 L CB 0.605 42.443 42.059 -0.369 0.000 1.135 322 L HN 0.281 nan 8.230 nan 0.000 0.445 323 D N 2.505 122.874 120.400 -0.052 0.000 2.382 323 D HA 0.087 4.726 4.640 -0.001 0.000 0.240 323 D C -1.934 174.344 176.300 -0.036 0.000 1.146 323 D CA -1.380 52.603 54.000 -0.029 0.000 0.897 323 D CB 0.441 41.240 40.800 -0.003 0.000 1.197 323 D HN 0.211 nan 8.370 nan 0.000 0.432 324 P HA -0.263 nan 4.420 nan 0.000 0.218 324 P C 1.256 178.554 177.300 -0.002 0.000 1.147 324 P CA 2.221 65.311 63.100 -0.015 0.000 0.827 324 P CB -0.132 31.564 31.700 -0.006 0.000 0.778 325 T N -4.396 110.164 114.554 0.011 0.000 2.978 325 T HA 0.003 4.352 4.350 -0.001 0.000 0.262 325 T C 1.743 176.475 174.700 0.054 0.000 1.063 325 T CA 0.498 62.618 62.100 0.034 0.000 1.140 325 T CB -0.457 68.438 68.868 0.045 0.000 0.886 325 T HN -0.076 nan 8.240 nan 0.000 0.470 326 K N 1.826 122.247 120.400 0.036 0.000 2.077 326 K HA -0.016 4.303 4.320 -0.001 0.000 0.213 326 K C 1.932 178.592 176.600 0.101 0.000 1.051 326 K CA 1.227 57.552 56.287 0.063 0.000 0.929 326 K CB -0.866 31.546 32.500 -0.146 0.000 0.715 326 K HN 0.465 nan 8.250 nan 0.000 0.451 327 L N 0.894 122.136 121.223 0.031 0.000 2.629 327 L HA 0.150 4.490 4.340 -0.001 0.000 0.230 327 L C 1.904 178.830 176.870 0.093 0.000 1.151 327 L CA -0.260 54.624 54.840 0.074 0.000 0.924 327 L CB -0.216 41.855 42.059 0.020 0.000 1.137 327 L HN 0.054 nan 8.230 nan 0.000 0.457 328 I N 1.108 121.732 120.570 0.091 0.000 2.142 328 I HA -0.193 3.976 4.170 -0.001 0.000 0.240 328 I C -0.153 176.047 176.117 0.137 0.000 1.078 328 I CA 1.596 62.952 61.300 0.093 0.000 1.343 328 I CB -1.110 36.928 38.000 0.064 0.000 1.046 328 I HN 0.243 nan 8.210 nan 0.000 0.405 329 P HA -0.138 nan 4.420 nan 0.000 0.215 329 P C 1.656 179.090 177.300 0.223 0.000 1.153 329 P CA 1.616 64.825 63.100 0.182 0.000 0.853 329 P CB -0.082 31.720 31.700 0.169 0.000 0.788 330 T N -0.577 114.086 114.554 0.183 0.000 2.643 330 T HA -0.145 4.204 4.350 -0.001 0.000 0.264 330 T C 1.790 176.565 174.700 0.125 0.000 1.045 330 T CA 1.343 63.534 62.100 0.152 0.000 1.155 330 T CB -0.585 68.370 68.868 0.146 0.000 0.863 330 T HN 0.146 nan 8.240 nan 0.000 0.420 331 R N -0.265 120.303 120.500 0.114 0.000 2.152 331 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 331 R C 2.373 178.734 176.300 0.102 0.000 1.117 331 R CA 1.264 57.412 56.100 0.080 0.000 0.981 331 R CB -0.363 29.975 30.300 0.063 0.000 0.870 331 R HN 0.529 nan 8.270 nan 0.000 0.451 332 H N 0.576 119.686 119.070 0.066 0.000 2.321 332 H HA -0.064 4.492 4.556 -0.001 0.000 0.300 332 H C 1.843 177.235 175.328 0.108 0.000 1.087 332 H CA 1.758 57.851 56.048 0.075 0.000 1.319 332 H CB -0.107 29.712 29.762 0.095 0.000 1.379 332 H HN -0.106 nan 8.280 nan 0.000 0.501 333 V N 0.729 120.716 119.914 0.122 0.000 2.358 333 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 333 V C 2.707 178.865 176.094 0.107 0.000 1.047 333 V CA 2.032 64.443 62.300 0.184 0.000 1.035 333 V CB -0.634 31.329 31.823 0.234 0.000 0.658 333 V HN 0.551 nan 8.190 nan 0.000 0.452 334 M N -0.420 119.198 119.600 0.032 0.000 2.159 334 M HA -0.180 4.300 4.480 -0.001 0.000 0.263 334 M C 2.355 178.617 176.300 -0.064 0.000 1.063 334 M CA 2.197 57.484 55.300 -0.022 0.000 1.110 334 M CB -0.158 32.420 32.600 -0.036 0.000 1.374 334 M HN 0.404 nan 8.290 nan 0.000 0.411 335 S N 0.252 115.900 115.700 -0.087 0.000 2.368 335 S HA -0.130 4.339 4.470 -0.001 0.000 0.224 335 S C 1.947 176.421 174.600 -0.210 0.000 1.029 335 S CA 1.843 59.965 58.200 -0.130 0.000 0.988 335 S CB -0.274 62.861 63.200 -0.108 0.000 0.838 335 S HN 0.703 nan 8.310 nan 0.000 0.462 336 E N -0.961 119.052 120.200 -0.312 0.000 2.371 336 E HA 0.123 4.472 4.350 -0.001 0.000 0.194 336 E C 1.180 177.388 176.600 -0.652 0.000 1.012 336 E CA 0.733 56.814 56.400 -0.531 0.000 0.860 336 E CB -0.506 28.741 29.700 -0.754 0.000 0.811 336 E HN 0.907 nan 8.360 nan 0.000 0.502 337 Y N -1.803 118.431 120.300 -0.109 0.000 2.437 337 Y HA 0.441 4.990 4.550 -0.001 0.000 0.266 337 Y C 1.552 177.373 175.900 -0.131 0.000 1.077 337 Y CA -0.063 57.982 58.100 -0.092 0.000 1.235 337 Y CB 1.241 39.588 38.460 -0.188 0.000 1.303 337 Y HN 0.500 nan 8.280 nan 0.000 0.536 338 G N 1.559 110.357 108.800 -0.004 0.000 2.693 338 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.226 338 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.226 338 G C -0.562 174.317 174.900 -0.036 0.000 1.354 338 G CA -0.349 44.720 45.100 -0.053 0.000 0.873 338 G HN 0.260 nan 8.290 nan 0.000 0.562 339 N N 0.757 119.444 118.700 -0.022 0.000 2.448 339 N HA 0.321 5.060 4.740 -0.001 0.000 0.250 339 N C 1.239 176.835 175.510 0.143 0.000 1.136 339 N CA -0.053 53.031 53.050 0.056 0.000 0.953 339 N CB -0.163 38.394 38.487 0.115 0.000 1.251 339 N HN 0.470 nan 8.380 nan 0.000 0.502 340 M N 1.887 121.500 119.600 0.021 0.000 2.631 340 M HA 0.029 4.508 4.480 -0.001 0.000 0.241 340 M C 1.027 177.328 176.300 0.001 0.000 1.255 340 M CA -0.173 55.112 55.300 -0.025 0.000 0.983 340 M CB -0.452 32.021 32.600 -0.212 0.000 1.580 340 M HN 0.613 nan 8.290 nan 0.000 0.464 341 S N 0.878 116.641 115.700 0.106 0.000 3.949 341 S HA -0.308 4.161 4.470 -0.001 0.000 0.626 341 S C 1.470 176.059 174.600 -0.020 0.000 2.168 341 S CA 1.939 60.175 58.200 0.059 0.000 4.124 341 S CB -1.291 61.839 63.200 -0.115 0.000 0.220 341 S HN 0.737 nan 8.310 nan 0.000 0.750 342 S N 1.637 117.244 115.700 -0.155 0.000 2.402 342 S HA -0.045 4.425 4.470 -0.001 0.000 0.233 342 S C 1.995 176.479 174.600 -0.192 0.000 1.030 342 S CA 2.172 60.245 58.200 -0.212 0.000 1.003 342 S CB -1.128 61.939 63.200 -0.223 0.000 0.813 342 S HN 1.694 nan 8.310 nan 0.000 0.477 343 A N 0.547 123.311 122.820 -0.093 0.000 2.066 343 A HA 0.061 4.380 4.320 -0.001 0.000 0.218 343 A C 2.414 180.011 177.584 0.022 0.000 1.157 343 A CA 0.998 53.040 52.037 0.008 0.000 0.670 343 A CB -1.470 17.604 19.000 0.124 0.000 0.804 343 A HN 0.714 nan 8.150 nan 0.000 0.453 344 C N -0.595 118.671 119.300 -0.057 0.000 2.367 344 C HA -0.206 4.253 4.460 -0.001 0.000 0.276 344 C C 2.808 177.809 174.990 0.019 0.000 1.195 344 C CA 1.625 60.616 59.018 -0.045 0.000 1.756 344 C CB -1.591 26.163 27.740 0.023 0.000 2.046 344 C HN 0.701 nan 8.230 nan 0.000 0.453 345 V N -0.386 119.481 119.914 -0.079 0.000 2.469 345 V HA -0.252 3.867 4.120 -0.001 0.000 0.251 345 V C 2.264 178.333 176.094 -0.043 0.000 1.064 345 V CA 2.506 64.748 62.300 -0.097 0.000 1.066 345 V CB -1.223 30.486 31.823 -0.189 0.000 0.667 345 V HN 0.605 nan 8.190 nan 0.000 0.461 346 H N -0.756 118.354 119.070 0.066 0.000 2.428 346 H HA 0.086 4.642 4.556 -0.001 0.000 0.296 346 H C 2.111 177.471 175.328 0.054 0.000 1.062 346 H CA 1.564 57.625 56.048 0.021 0.000 1.350 346 H CB -0.554 29.199 29.762 -0.014 0.000 1.403 346 H HN 0.523 nan 8.280 nan 0.000 0.533 347 F N 0.817 120.777 119.950 0.017 0.000 2.171 347 F HA -0.096 4.431 4.527 -0.001 0.000 0.300 347 F C 2.531 178.353 175.800 0.037 0.000 1.090 347 F CA 0.758 58.741 58.000 -0.030 0.000 1.293 347 F CB -0.430 38.478 39.000 -0.152 0.000 1.013 347 F HN 0.040 nan 8.300 nan 0.000 0.486 348 I N -0.704 120.009 120.570 0.238 0.000 2.252 348 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 348 I C 2.279 178.471 176.117 0.126 0.000 1.102 348 I CA 1.071 62.479 61.300 0.181 0.000 1.385 348 I CB -0.543 37.541 38.000 0.140 0.000 1.064 348 I HN 0.105 nan 8.210 nan 0.000 0.414 349 L N 0.421 121.682 121.223 0.064 0.000 2.046 349 L HA -0.258 4.081 4.340 -0.001 0.000 0.208 349 L C 2.317 179.258 176.870 0.119 0.000 1.077 349 L CA 1.437 56.259 54.840 -0.031 0.000 0.747 349 L CB -0.606 41.368 42.059 -0.142 0.000 0.896 349 L HN 0.293 nan 8.230 nan 0.000 0.432 350 D N -0.352 120.111 120.400 0.105 0.000 2.097 350 D HA -0.257 4.383 4.640 -0.001 0.000 0.195 350 D C 2.145 178.514 176.300 0.115 0.000 0.989 350 D CA 1.238 55.293 54.000 0.091 0.000 0.827 350 D CB 0.104 40.901 40.800 -0.006 0.000 0.966 350 D HN 0.125 nan 8.370 nan 0.000 0.456 351 Q N -0.196 119.692 119.800 0.145 0.000 2.119 351 Q HA -0.071 4.268 4.340 -0.001 0.000 0.201 351 Q C 1.979 178.047 176.000 0.113 0.000 0.972 351 Q CA 1.961 57.858 55.803 0.156 0.000 0.847 351 Q CB -0.718 28.166 28.738 0.243 0.000 0.903 351 Q HN 0.231 nan 8.270 nan 0.000 0.433 352 T N 0.895 115.528 114.554 0.132 0.000 2.674 352 T HA -0.194 4.155 4.350 -0.001 0.000 0.265 352 T C 1.627 176.383 174.700 0.094 0.000 1.039 352 T CA 1.874 64.045 62.100 0.118 0.000 1.150 352 T CB -0.286 68.664 68.868 0.137 0.000 0.864 352 T HN 0.598 nan 8.240 nan 0.000 0.427 353 R N 1.678 122.268 120.500 0.149 0.000 2.115 353 R HA 0.103 4.443 4.340 -0.001 0.000 0.230 353 R C 2.473 178.769 176.300 -0.007 0.000 1.111 353 R CA 1.626 57.738 56.100 0.020 0.000 0.976 353 R CB -0.691 29.602 30.300 -0.011 0.000 0.870 353 R HN 0.363 nan 8.270 nan 0.000 0.445 354 K N 1.437 121.855 120.400 0.029 0.000 2.026 354 K HA 0.089 4.409 4.320 -0.001 0.000 0.208 354 K C 2.370 178.971 176.600 0.001 0.000 1.048 354 K CA 1.536 57.832 56.287 0.015 0.000 0.929 354 K CB -1.119 31.404 32.500 0.038 0.000 0.713 354 K HN 0.468 nan 8.250 nan 0.000 0.439 355 A N 0.910 123.732 122.820 0.004 0.000 1.930 355 A HA -0.035 4.284 4.320 -0.001 0.000 0.217 355 A C 2.654 180.229 177.584 -0.016 0.000 1.175 355 A CA 2.091 54.122 52.037 -0.010 0.000 0.627 355 A CB -0.539 18.453 19.000 -0.014 0.000 0.815 355 A HN 0.471 nan 8.150 nan 0.000 0.443 356 S N -0.074 115.613 115.700 -0.022 0.000 2.368 356 S HA -0.092 4.378 4.470 -0.001 0.000 0.225 356 S C 1.804 176.376 174.600 -0.048 0.000 1.030 356 S CA 1.465 59.641 58.200 -0.041 0.000 0.999 356 S CB -0.405 62.749 63.200 -0.077 0.000 0.844 356 S HN 0.504 nan 8.310 nan 0.000 0.459 357 L N 1.120 122.312 121.223 -0.050 0.000 2.072 357 L HA -0.092 4.248 4.340 -0.001 0.000 0.205 357 L C 2.759 179.611 176.870 -0.031 0.000 1.079 357 L CA 1.064 55.876 54.840 -0.048 0.000 0.752 357 L CB -0.451 41.578 42.059 -0.050 0.000 0.906 357 L HN 0.322 nan 8.230 nan 0.000 0.436 358 Q N -0.099 119.688 119.800 -0.023 0.000 2.119 358 Q HA -0.136 4.204 4.340 -0.001 0.000 0.201 358 Q C 1.372 177.363 176.000 -0.015 0.000 0.972 358 Q CA 1.113 56.907 55.803 -0.016 0.000 0.847 358 Q CB -0.050 28.681 28.738 -0.011 0.000 0.903 358 Q HN 0.517 nan 8.270 nan 0.000 0.433 359 N N -0.400 118.290 118.700 -0.016 0.000 2.461 359 N HA 0.029 4.768 4.740 -0.001 0.000 0.188 359 N C 0.534 176.036 175.510 -0.013 0.000 1.134 359 N CA 0.897 53.939 53.050 -0.012 0.000 0.878 359 N CB 0.758 39.239 38.487 -0.009 0.000 0.972 359 N HN 0.334 nan 8.380 nan 0.000 0.456 360 G N 0.855 109.644 108.800 -0.019 0.000 2.273 360 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.280 360 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.280 360 G C 0.309 175.197 174.900 -0.020 0.000 1.047 360 G CA 0.097 45.185 45.100 -0.020 0.000 0.869 360 G HN 0.373 nan 8.290 nan 0.000 0.502 361 C N 0.129 119.414 119.300 -0.025 0.000 2.649 361 C HA 0.494 4.953 4.460 -0.001 0.000 0.377 361 C C 2.434 177.406 174.990 -0.031 0.000 1.321 361 C CA 0.335 59.339 59.018 -0.023 0.000 2.368 361 C CB 1.156 28.881 27.740 -0.026 0.000 2.597 361 C HN 1.005 nan 8.230 nan 0.000 0.678 362 S N 0.016 115.702 115.700 -0.024 0.000 2.481 362 S HA 0.007 4.477 4.470 -0.001 0.000 0.231 362 S C 0.560 175.133 174.600 -0.045 0.000 0.996 362 S CA 0.977 59.161 58.200 -0.027 0.000 0.942 362 S CB -0.572 62.620 63.200 -0.012 0.000 0.768 362 S HN 1.013 nan 8.310 nan 0.000 0.520 363 T N -2.173 112.344 114.554 -0.062 0.000 2.812 363 T HA 0.488 4.837 4.350 -0.001 0.000 0.294 363 T C 0.669 175.272 174.700 -0.163 0.000 1.159 363 T CA -0.064 61.972 62.100 -0.106 0.000 1.008 363 T CB 1.147 69.964 68.868 -0.085 0.000 1.289 363 T HN 0.101 nan 8.240 nan 0.000 0.514 364 T N -2.199 112.193 114.554 -0.270 0.000 3.160 364 T HA 0.243 4.592 4.350 -0.001 0.000 0.257 364 T C 1.312 175.786 174.700 -0.377 0.000 1.147 364 T CA 0.508 62.387 62.100 -0.368 0.000 1.064 364 T CB -0.540 67.928 68.868 -0.666 0.000 0.949 364 T HN 1.062 nan 8.240 nan 0.000 0.526 365 G N 0.146 108.704 108.800 -0.405 0.000 4.637 365 G HA2 0.497 4.456 3.960 -0.001 0.000 0.308 365 G HA3 0.497 4.456 3.960 -0.001 0.000 0.308 365 G C 0.429 175.217 174.900 -0.187 0.000 1.377 365 G CA 0.068 44.761 45.100 -0.678 0.000 1.176 365 G HN 0.699 nan 8.290 nan 0.000 0.601 366 E N -0.801 119.344 120.200 -0.091 0.000 2.476 366 E HA -0.015 4.334 4.350 -0.001 0.000 0.251 366 E C 1.991 178.609 176.600 0.030 0.000 1.130 366 E CA 1.614 58.020 56.400 0.009 0.000 0.736 366 E CB -2.143 27.607 29.700 0.083 0.000 1.298 366 E HN 2.407 nan 8.360 nan 0.000 0.400 367 G N -2.282 106.516 108.800 -0.003 0.000 2.179 367 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.260 367 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.260 367 G C 0.541 175.472 174.900 0.050 0.000 0.977 367 G CA 0.551 45.660 45.100 0.015 0.000 0.641 367 G HN 1.392 nan 8.290 nan 0.000 0.533 368 L N -0.107 121.179 121.223 0.105 0.000 2.375 368 L HA 0.551 4.890 4.340 -0.001 0.000 0.268 368 L C 1.556 178.542 176.870 0.193 0.000 1.058 368 L CA -0.268 54.672 54.840 0.167 0.000 0.803 368 L CB 1.353 43.570 42.059 0.263 0.000 1.212 368 L HN 0.272 nan 8.230 nan 0.000 0.451 369 E N 1.236 121.523 120.200 0.146 0.000 2.042 369 E HA -0.000 4.349 4.350 -0.001 0.000 0.189 369 E C 0.194 176.900 176.600 0.177 0.000 0.974 369 E CA 0.665 57.136 56.400 0.119 0.000 0.806 369 E CB 0.392 30.116 29.700 0.039 0.000 0.769 369 E HN 0.383 nan 8.360 nan 0.000 0.451 370 M N 0.455 120.092 119.600 0.063 0.000 2.478 370 M HA 0.514 4.993 4.480 -0.001 0.000 0.327 370 M C 0.295 176.294 176.300 -0.502 0.000 1.187 370 M CA -0.487 54.748 55.300 -0.108 0.000 1.022 370 M CB 1.261 33.769 32.600 -0.153 0.000 1.629 370 M HN 0.173 nan 8.290 nan 0.000 0.461 371 G N 0.044 108.272 108.800 -0.953 0.000 2.684 371 G HA2 0.665 4.625 3.960 -0.001 0.000 0.290 371 G HA3 0.665 4.625 3.960 -0.001 0.000 0.290 371 G C -2.083 172.276 174.900 -0.902 0.000 1.425 371 G CA -0.548 43.430 45.100 -1.870 0.000 0.822 371 G HN 0.603 nan 8.290 nan 0.000 0.482 372 V N 0.317 119.683 119.914 -0.913 0.000 2.789 372 V HA 0.842 4.961 4.120 -0.001 0.000 0.311 372 V C -1.187 174.521 176.094 -0.644 0.000 1.073 372 V CA -0.940 60.944 62.300 -0.692 0.000 0.921 372 V CB 1.735 33.073 31.823 -0.807 0.000 1.009 372 V HN 0.858 nan 8.190 nan 0.000 0.426 373 L N 5.913 126.789 121.223 -0.579 0.000 2.381 373 L HA 0.708 5.047 4.340 -0.001 0.000 0.274 373 L C -1.817 174.753 176.870 -0.500 0.000 0.988 373 L CA -0.296 54.316 54.840 -0.380 0.000 0.824 373 L CB 1.608 43.521 42.059 -0.244 0.000 1.263 373 L HN 0.632 nan 8.230 nan 0.000 0.410 374 F N 2.660 122.512 119.950 -0.162 0.000 2.495 374 F HA 0.752 5.278 4.527 -0.001 0.000 0.327 374 F C 0.679 176.182 175.800 -0.495 0.000 1.103 374 F CA -0.654 57.186 58.000 -0.267 0.000 0.949 374 F CB 2.273 41.147 39.000 -0.210 0.000 1.142 374 F HN 0.440 nan 8.300 nan 0.000 0.457 375 G N 3.005 111.677 108.800 -0.213 0.000 2.513 375 G HA2 0.667 4.627 3.960 -0.001 0.000 0.317 375 G HA3 0.667 4.627 3.960 -0.001 0.000 0.317 375 G C -1.677 173.139 174.900 -0.140 0.000 1.277 375 G CA -0.482 44.468 45.100 -0.250 0.000 0.955 375 G HN 0.457 nan 8.290 nan 0.000 0.484 376 F N 0.771 120.823 119.950 0.169 0.000 2.546 376 F HA 0.839 5.365 4.527 -0.001 0.000 0.320 376 F C 0.776 176.695 175.800 0.199 0.000 1.076 376 F CA -0.557 57.557 58.000 0.189 0.000 0.928 376 F CB 3.008 42.140 39.000 0.220 0.000 1.189 376 F HN 0.844 nan 8.300 nan 0.000 0.465 377 G N 1.170 110.260 108.800 0.483 0.000 2.427 377 G HA2 0.428 4.387 3.960 -0.001 0.000 0.306 377 G HA3 0.428 4.387 3.960 -0.001 0.000 0.306 377 G C -3.384 171.751 174.900 0.392 0.000 1.280 377 G CA -1.188 44.185 45.100 0.454 0.000 0.837 377 G HN 0.214 nan 8.290 nan 0.000 0.482 378 P HA 0.296 nan 4.420 nan 0.000 0.260 378 P C 0.771 178.197 177.300 0.209 0.000 1.172 378 P CA 1.966 65.215 63.100 0.249 0.000 0.760 378 P CB 0.943 32.771 31.700 0.212 0.000 0.773 379 G N 3.002 111.870 108.800 0.112 0.000 4.444 379 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.158 379 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.158 379 G C -0.460 174.457 174.900 0.028 0.000 1.789 379 G CA -0.449 44.678 45.100 0.044 0.000 0.886 379 G HN 0.558 nan 8.290 nan 0.000 0.284 380 L N 3.191 124.429 121.223 0.026 0.000 2.410 380 L HA 0.597 4.936 4.340 -0.001 0.000 0.273 380 L C -0.218 176.648 176.870 -0.006 0.000 1.144 380 L CA 0.137 55.000 54.840 0.039 0.000 0.863 380 L CB 1.093 43.169 42.059 0.028 0.000 1.140 380 L HN 0.289 nan 8.230 nan 0.000 0.463 381 T N 6.297 120.833 114.554 -0.030 0.000 2.867 381 T HA 0.564 4.914 4.350 -0.001 0.000 0.282 381 T C -0.190 174.448 174.700 -0.104 0.000 1.000 381 T CA -0.267 61.701 62.100 -0.220 0.000 1.042 381 T CB 1.248 69.665 68.868 -0.750 0.000 0.973 381 T HN 0.393 nan 8.240 nan 0.000 0.465 382 I N 2.480 123.007 120.570 -0.071 0.000 2.466 382 I HA 0.332 4.502 4.170 -0.001 0.000 0.289 382 I C -0.128 176.026 176.117 0.061 0.000 1.026 382 I CA -0.848 60.537 61.300 0.142 0.000 1.078 382 I CB 1.894 40.032 38.000 0.229 0.000 1.249 382 I HN 0.405 nan 8.210 nan 0.000 0.429 383 E N 4.732 124.994 120.200 0.104 0.000 2.151 383 E HA 0.407 4.756 4.350 -0.001 0.000 0.275 383 E C -0.905 175.735 176.600 0.066 0.000 0.936 383 E CA -0.402 56.017 56.400 0.032 0.000 0.777 383 E CB 2.354 32.074 29.700 0.033 0.000 1.108 383 E HN 0.433 nan 8.360 nan 0.000 0.401 384 T N 1.882 116.422 114.554 -0.024 0.000 2.786 384 T HA 0.384 4.733 4.350 -0.001 0.000 0.283 384 T C -0.274 174.292 174.700 -0.224 0.000 0.992 384 T CA -0.536 61.456 62.100 -0.181 0.000 0.954 384 T CB 1.155 70.020 68.868 -0.005 0.000 0.934 384 T HN 0.080 nan 8.240 nan 0.000 0.440 385 V N 4.126 123.854 119.914 -0.310 0.000 2.376 385 V HA 0.344 4.464 4.120 -0.001 0.000 0.287 385 V C 0.013 175.970 176.094 -0.229 0.000 1.015 385 V CA -0.876 61.297 62.300 -0.212 0.000 0.834 385 V CB 1.696 33.411 31.823 -0.179 0.000 1.001 385 V HN 0.702 nan 8.190 nan 0.000 0.428 386 V N 7.097 126.945 119.914 -0.111 0.000 2.432 386 V HA 0.400 4.519 4.120 -0.001 0.000 0.271 386 V C 0.081 176.088 176.094 -0.146 0.000 1.046 386 V CA -0.011 62.186 62.300 -0.172 0.000 0.945 386 V CB 1.120 32.857 31.823 -0.143 0.000 0.992 386 V HN 0.620 nan 8.190 nan 0.000 0.471 387 L N 4.814 125.933 121.223 -0.174 0.000 2.319 387 L HA 0.684 5.023 4.340 -0.001 0.000 0.267 387 L C -0.186 176.688 176.870 0.006 0.000 1.011 387 L CA -0.800 54.012 54.840 -0.048 0.000 0.818 387 L CB 1.939 44.042 42.059 0.073 0.000 1.316 387 L HN 0.486 nan 8.230 nan 0.000 0.432 388 K N 0.795 121.256 120.400 0.102 0.000 2.345 388 K HA 0.472 4.791 4.320 -0.001 0.000 0.255 388 K C -0.338 176.415 176.600 0.255 0.000 0.934 388 K CA -0.464 55.881 56.287 0.097 0.000 0.801 388 K CB 1.873 34.303 32.500 -0.116 0.000 1.137 388 K HN 0.775 nan 8.250 nan 0.000 0.424 389 S N 1.345 117.202 115.700 0.261 0.000 2.640 389 S HA 0.408 4.877 4.470 -0.001 0.000 0.262 389 S C -0.085 174.455 174.600 -0.102 0.000 1.232 389 S CA -0.715 57.493 58.200 0.012 0.000 0.988 389 S CB 1.098 64.246 63.200 -0.088 0.000 1.034 389 S HN 0.280 nan 8.310 nan 0.000 0.569 390 V N 2.043 121.820 119.914 -0.228 0.000 2.588 390 V HA 0.462 4.581 4.120 -0.001 0.000 0.304 390 V C -2.583 173.427 176.094 -0.139 0.000 1.042 390 V CA -2.113 60.088 62.300 -0.165 0.000 0.877 390 V CB 1.404 33.107 31.823 -0.200 0.000 0.996 390 V HN 0.758 nan 8.190 nan 0.000 0.425 391 P HA 0.246 nan 4.420 nan 0.000 0.268 391 P C -0.685 176.570 177.300 -0.074 0.000 1.205 391 P CA 0.191 63.252 63.100 -0.066 0.000 0.771 391 P CB 0.432 32.108 31.700 -0.039 0.000 0.858 392 I N 1.407 121.937 120.570 -0.067 0.000 2.359 392 I HA 0.276 4.446 4.170 -0.001 0.000 0.284 392 I C 1.187 177.279 176.117 -0.043 0.000 1.018 392 I CA -0.550 60.712 61.300 -0.063 0.000 1.173 392 I CB 0.803 38.762 38.000 -0.070 0.000 1.326 392 I HN 0.345 nan 8.210 nan 0.000 0.462 393 Q N 0.000 119.778 119.800 -0.037 0.000 2.315 393 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 393 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 393 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 393 Q HN 0.000 nan 8.270 nan 0.000 0.481