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 1xes_1_B DATA FIRST_RESID 6 DATA SEQUENCE FEGFRKLQRA DGFASILAIG TANPPNAVDQ STYPDFYFRI TGNEHNTELK 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 VLKSVPI 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 0.000 175.889 175.800 0.149 0.000 0.967 6 F CA 0.000 58.048 58.000 0.081 0.000 1.383 6 F CB 0.000 39.002 39.000 0.003 0.000 1.145 7 E N 1.191 121.545 120.200 0.256 0.000 2.051 7 E HA -0.005 4.345 4.350 0.000 0.000 0.192 7 E C 2.303 178.985 176.600 0.136 0.000 0.991 7 E CA 1.663 58.163 56.400 0.168 0.000 0.799 7 E CB -1.407 28.360 29.700 0.111 0.000 0.748 7 E HN 0.391 nan 8.360 nan 0.000 0.449 8 G N -0.997 107.873 108.800 0.117 0.000 2.443 8 G HA2 -0.042 3.918 3.960 0.000 0.000 0.219 8 G HA3 -0.042 3.918 3.960 0.000 0.000 0.219 8 G C 1.530 176.484 174.900 0.091 0.000 1.131 8 G CA 0.837 45.983 45.100 0.076 0.000 0.775 8 G HN 0.459 nan 8.290 nan 0.000 0.547 9 F N 1.397 121.348 119.950 0.002 0.000 2.113 9 F HA 0.011 4.538 4.527 0.000 0.000 0.297 9 F C 2.727 178.547 175.800 0.034 0.000 1.103 9 F CA 1.641 59.642 58.000 0.003 0.000 1.248 9 F CB 0.031 39.026 39.000 -0.008 0.000 0.999 9 F HN 0.104 nan 8.300 nan 0.000 0.475 10 R N 1.017 121.628 120.500 0.184 0.000 2.091 10 R HA -0.154 4.186 4.340 0.000 0.000 0.238 10 R C 2.081 178.356 176.300 -0.042 0.000 1.136 10 R CA 1.926 58.070 56.100 0.073 0.000 0.959 10 R CB -0.402 29.980 30.300 0.137 0.000 0.856 10 R HN 0.262 nan 8.270 nan 0.000 0.437 11 K N -0.484 119.904 120.400 -0.020 0.000 2.097 11 K HA -0.089 4.232 4.320 0.000 0.000 0.206 11 K C 2.314 178.864 176.600 -0.084 0.000 1.049 11 K CA 1.727 57.990 56.287 -0.039 0.000 0.933 11 K CB -0.473 32.019 32.500 -0.014 0.000 0.717 11 K HN 0.267 nan 8.250 nan 0.000 0.442 12 L N 0.862 122.007 121.223 -0.129 0.000 2.240 12 L HA -0.020 4.320 4.340 0.000 0.000 0.211 12 L C 2.276 179.010 176.870 -0.226 0.000 1.106 12 L CA 1.800 56.543 54.840 -0.161 0.000 0.793 12 L CB -1.347 40.610 42.059 -0.170 0.000 0.927 12 L HN 0.267 nan 8.230 nan 0.000 0.446 13 Q N 0.448 120.047 119.800 -0.335 0.000 2.167 13 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 13 Q C 1.374 177.280 176.000 -0.158 0.000 0.970 13 Q CA 0.889 56.493 55.803 -0.332 0.000 0.855 13 Q CB 0.127 28.595 28.738 -0.450 0.000 0.911 13 Q HN 0.884 nan 8.270 nan 0.000 0.438 14 R N -0.597 119.833 120.500 -0.117 0.000 2.596 14 R HA 0.662 5.002 4.340 0.000 0.000 0.267 14 R C -0.749 175.510 176.300 -0.068 0.000 1.026 14 R CA -0.193 55.861 56.100 -0.077 0.000 1.087 14 R CB 0.918 31.180 30.300 -0.063 0.000 1.132 14 R HN -0.001 nan 8.270 nan 0.000 0.531 15 A N 0.812 123.595 122.820 -0.061 0.000 2.257 15 A HA 0.215 4.535 4.320 0.000 0.000 0.289 15 A C -0.147 177.400 177.584 -0.063 0.000 1.095 15 A CA -0.672 51.333 52.037 -0.053 0.000 0.836 15 A CB 0.567 19.539 19.000 -0.046 0.000 1.111 15 A HN 0.906 nan 8.150 nan 0.000 0.497 16 D N 0.243 120.611 120.400 -0.053 0.000 2.202 16 D HA 0.134 4.774 4.640 0.000 0.000 0.214 16 D C 1.344 177.589 176.300 -0.092 0.000 0.967 16 D CA 1.669 55.633 54.000 -0.061 0.000 0.871 16 D CB -0.425 40.354 40.800 -0.035 0.000 1.020 16 D HN 0.620 nan 8.370 nan 0.000 0.474 17 G N -0.636 108.126 108.800 -0.065 0.000 2.641 17 G HA2 0.422 4.382 3.960 0.000 0.000 0.239 17 G HA3 0.422 4.382 3.960 0.000 0.000 0.239 17 G C -0.613 174.214 174.900 -0.121 0.000 1.402 17 G CA -0.606 44.448 45.100 -0.077 0.000 1.046 17 G HN -0.041 nan 8.290 nan 0.000 0.565 18 F N 0.695 120.651 119.950 0.010 0.000 2.418 18 F HA 0.480 5.007 4.527 0.000 0.000 0.341 18 F C 1.198 176.997 175.800 -0.002 0.000 1.120 18 F CA -0.099 57.907 58.000 0.009 0.000 1.232 18 F CB 1.127 40.139 39.000 0.021 0.000 1.175 18 F HN 0.442 nan 8.300 nan 0.000 0.569 19 A N 2.410 125.346 122.820 0.193 0.000 2.520 19 A HA 0.446 4.766 4.320 0.000 0.000 0.245 19 A C -0.215 177.430 177.584 0.101 0.000 1.072 19 A CA -0.089 51.999 52.037 0.086 0.000 0.761 19 A CB -0.203 18.820 19.000 0.038 0.000 1.004 19 A HN 0.658 nan 8.150 nan 0.000 0.499 20 S N 1.490 117.224 115.700 0.057 0.000 2.542 20 S HA 0.551 5.021 4.470 0.000 0.000 0.293 20 S C -0.325 174.286 174.600 0.018 0.000 1.089 20 S CA -0.430 57.804 58.200 0.056 0.000 0.961 20 S CB 1.314 64.549 63.200 0.058 0.000 1.062 20 S HN 0.572 nan 8.310 nan 0.000 0.483 21 I N 3.013 123.610 120.570 0.045 0.000 2.337 21 I HA 0.161 4.331 4.170 0.000 0.000 0.291 21 I C 0.466 176.583 176.117 -0.000 0.000 1.046 21 I CA -0.066 61.244 61.300 0.016 0.000 1.324 21 I CB 0.477 38.539 38.000 0.103 0.000 1.409 21 I HN 0.582 nan 8.210 nan 0.000 0.494 22 L N 6.586 127.780 121.223 -0.048 0.000 2.616 22 L HA 0.498 4.838 4.340 0.000 0.000 0.229 22 L C 0.620 177.496 176.870 0.009 0.000 1.110 22 L CA 0.008 54.845 54.840 -0.006 0.000 0.884 22 L CB -0.087 41.978 42.059 0.010 0.000 1.115 22 L HN 0.730 nan 8.230 nan 0.000 0.481 23 A N 0.580 123.373 122.820 -0.046 0.000 2.590 23 A HA 0.718 5.038 4.320 0.000 0.000 0.294 23 A C -1.506 176.039 177.584 -0.065 0.000 1.046 23 A CA -0.397 51.624 52.037 -0.026 0.000 0.684 23 A CB 1.114 20.120 19.000 0.011 0.000 1.279 23 A HN 0.028 nan 8.150 nan 0.000 0.415 24 I N 0.989 121.526 120.570 -0.054 0.000 2.571 24 I HA 0.625 4.796 4.170 0.000 0.000 0.289 24 I C 0.330 176.382 176.117 -0.107 0.000 1.115 24 I CA -0.525 60.721 61.300 -0.089 0.000 1.045 24 I CB 2.502 40.465 38.000 -0.061 0.000 1.238 24 I HN 0.918 nan 8.210 nan 0.000 0.424 25 G N 2.892 111.608 108.800 -0.141 0.000 2.571 25 G HA2 0.806 4.766 3.960 0.000 0.000 0.304 25 G HA3 0.806 4.766 3.960 0.000 0.000 0.304 25 G C -0.884 173.871 174.900 -0.240 0.000 1.314 25 G CA -0.504 44.505 45.100 -0.151 0.000 0.975 25 G HN 0.579 nan 8.290 nan 0.000 0.485 26 T N -2.225 112.150 114.554 -0.299 0.000 2.883 26 T HA 0.892 5.242 4.350 0.000 0.000 0.296 26 T C -0.462 174.116 174.700 -0.203 0.000 1.117 26 T CA -0.363 61.472 62.100 -0.443 0.000 1.006 26 T CB 2.062 70.228 68.868 -1.170 0.000 1.191 26 T HN 1.967 nan 8.240 nan 0.000 0.508 27 A N 1.293 124.076 122.820 -0.061 0.000 2.612 27 A HA 0.865 5.185 4.320 0.000 0.000 0.293 27 A C -1.501 176.145 177.584 0.102 0.000 1.075 27 A CA -1.091 50.956 52.037 0.018 0.000 0.680 27 A CB 1.359 20.367 19.000 0.014 0.000 1.279 27 A HN 0.958 nan 8.150 nan 0.000 0.411 28 N N 0.126 118.838 118.700 0.021 0.000 2.494 28 N HA 0.681 5.421 4.740 0.000 0.000 0.270 28 N C -3.166 172.349 175.510 0.007 0.000 1.285 28 N CA -1.157 51.895 53.050 0.004 0.000 0.812 28 N CB 1.935 40.297 38.487 -0.208 0.000 1.557 28 N HN 0.390 nan 8.380 nan 0.000 0.487 29 P HA 0.106 nan 4.420 nan 0.000 0.270 29 P C -1.690 175.708 177.300 0.163 0.000 1.223 29 P CA -0.857 62.343 63.100 0.168 0.000 0.785 29 P CB 0.397 32.246 31.700 0.249 0.000 0.923 30 P HA -0.118 nan 4.420 nan 0.000 0.221 30 P C 0.155 177.586 177.300 0.218 0.000 1.150 30 P CA 1.115 64.306 63.100 0.151 0.000 0.800 30 P CB 0.021 31.783 31.700 0.103 0.000 0.787 31 N N 1.136 119.956 118.700 0.199 0.000 2.399 31 N HA 0.255 4.995 4.740 0.000 0.000 0.259 31 N C -0.759 174.832 175.510 0.136 0.000 1.160 31 N CA -0.207 52.922 53.050 0.133 0.000 0.946 31 N CB -0.077 38.444 38.487 0.057 0.000 1.156 31 N HN -0.023 nan 8.380 nan 0.000 0.489 32 A N 3.461 126.305 122.820 0.039 0.000 2.309 32 A HA 0.448 4.768 4.320 0.000 0.000 0.290 32 A C -0.432 177.030 177.584 -0.203 0.000 1.206 32 A CA -0.642 51.248 52.037 -0.244 0.000 0.850 32 A CB 0.489 19.351 19.000 -0.229 0.000 1.118 32 A HN 0.486 nan 8.150 nan 0.000 0.523 33 V N 3.958 123.724 119.914 -0.248 0.000 2.328 33 V HA 0.154 4.274 4.120 0.000 0.000 0.278 33 V C -0.038 175.961 176.094 -0.158 0.000 1.021 33 V CA -0.720 61.484 62.300 -0.160 0.000 0.838 33 V CB 1.200 32.951 31.823 -0.120 0.000 0.999 33 V HN 0.938 nan 8.190 nan 0.000 0.447 34 D N 3.575 123.920 120.400 -0.093 0.000 2.417 34 D HA 0.027 4.667 4.640 0.000 0.000 0.250 34 D C 0.950 177.250 176.300 -0.000 0.000 1.166 34 D CA 0.206 54.167 54.000 -0.064 0.000 0.881 34 D CB 1.677 42.456 40.800 -0.035 0.000 1.164 34 D HN 0.591 nan 8.370 nan 0.000 0.467 35 Q N 2.327 122.103 119.800 -0.039 0.000 2.167 35 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 35 Q C 1.862 177.898 176.000 0.061 0.000 0.970 35 Q CA 1.768 57.569 55.803 -0.003 0.000 0.855 35 Q CB -0.129 28.566 28.738 -0.072 0.000 0.911 35 Q HN 0.558 nan 8.270 nan 0.000 0.438 36 S N -1.402 114.315 115.700 0.028 0.000 2.419 36 S HA -0.144 4.326 4.470 0.000 0.000 0.235 36 S C 1.727 176.375 174.600 0.079 0.000 1.019 36 S CA 1.430 59.651 58.200 0.035 0.000 0.982 36 S CB -0.669 62.536 63.200 0.010 0.000 0.789 36 S HN 0.534 nan 8.310 nan 0.000 0.490 37 T N -3.591 111.034 114.554 0.119 0.000 3.085 37 T HA 0.283 4.633 4.350 0.000 0.000 0.264 37 T C 1.115 175.978 174.700 0.272 0.000 1.019 37 T CA -0.392 61.800 62.100 0.154 0.000 0.910 37 T CB -0.476 68.458 68.868 0.109 0.000 1.059 37 T HN 0.287 nan 8.240 nan 0.000 0.542 38 Y N 3.259 123.672 120.300 0.188 0.000 2.200 38 Y HA 0.138 4.688 4.550 0.000 0.000 0.290 38 Y C -1.016 175.192 175.900 0.513 0.000 1.137 38 Y CA 0.778 59.085 58.100 0.344 0.000 1.163 38 Y CB -1.047 37.578 38.460 0.276 0.000 0.988 38 Y HN 0.220 nan 8.280 nan 0.000 0.518 39 P HA -0.159 nan 4.420 nan 0.000 0.215 39 P C 1.239 178.730 177.300 0.319 0.000 1.157 39 P CA 2.305 65.707 63.100 0.504 0.000 0.874 39 P CB 0.037 31.925 31.700 0.313 0.000 0.790 40 D N -1.681 118.845 120.400 0.211 0.000 2.117 40 D HA -0.152 4.488 4.640 0.000 0.000 0.197 40 D C 1.746 178.151 176.300 0.176 0.000 0.987 40 D CA 0.967 55.062 54.000 0.158 0.000 0.829 40 D CB -0.882 39.995 40.800 0.127 0.000 0.961 40 D HN 0.126 nan 8.370 nan 0.000 0.460 41 F N 0.759 120.746 119.950 0.062 0.000 2.113 41 F HA -0.240 4.287 4.527 0.000 0.000 0.297 41 F C 2.319 178.116 175.800 -0.005 0.000 1.103 41 F CA 1.049 59.065 58.000 0.026 0.000 1.248 41 F CB -0.664 38.359 39.000 0.039 0.000 0.999 41 F HN -0.091 nan 8.300 nan 0.000 0.475 42 Y N -0.063 119.991 120.300 -0.411 0.000 2.128 42 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 42 Y C 2.023 177.681 175.900 -0.402 0.000 1.154 42 Y CA 1.920 59.695 58.100 -0.541 0.000 1.149 42 Y CB -1.081 36.986 38.460 -0.655 0.000 0.976 42 Y HN 0.096 nan 8.280 nan 0.000 0.505 43 F N 0.013 119.714 119.950 -0.415 0.000 2.325 43 F HA -0.025 4.502 4.527 0.000 0.000 0.299 43 F C 2.656 178.258 175.800 -0.330 0.000 1.090 43 F CA 1.495 59.240 58.000 -0.425 0.000 1.392 43 F CB -0.528 38.332 39.000 -0.233 0.000 1.053 43 F HN -0.013 nan 8.300 nan 0.000 0.521 44 R N 0.299 120.718 120.500 -0.134 0.000 2.057 44 R HA -0.120 4.220 4.340 0.000 0.000 0.229 44 R C 2.177 178.335 176.300 -0.237 0.000 1.136 44 R CA 1.438 57.454 56.100 -0.140 0.000 0.952 44 R CB -0.698 29.554 30.300 -0.079 0.000 0.848 44 R HN 0.209 nan 8.270 nan 0.000 0.430 45 I N 1.412 121.742 120.570 -0.400 0.000 2.567 45 I HA -0.175 3.995 4.170 0.000 0.000 0.257 45 I C 1.547 177.504 176.117 -0.267 0.000 1.184 45 I CA 1.722 62.803 61.300 -0.364 0.000 1.451 45 I CB -0.013 37.630 38.000 -0.595 0.000 1.089 45 I HN 0.437 nan 8.210 nan 0.000 0.441 46 T N -2.847 111.483 114.554 -0.373 0.000 3.069 46 T HA 0.349 4.699 4.350 0.000 0.000 0.252 46 T C 1.385 175.903 174.700 -0.304 0.000 1.053 46 T CA 0.140 62.021 62.100 -0.366 0.000 0.964 46 T CB -0.276 68.197 68.868 -0.658 0.000 1.005 46 T HN 0.494 nan 8.240 nan 0.000 0.532 47 G N 2.170 110.826 108.800 -0.241 0.000 2.273 47 G HA2 -0.251 3.709 3.960 0.000 0.000 0.280 47 G HA3 -0.251 3.709 3.960 0.000 0.000 0.280 47 G C 0.426 175.228 174.900 -0.163 0.000 1.047 47 G CA 0.143 45.146 45.100 -0.162 0.000 0.869 47 G HN 0.558 nan 8.290 nan 0.000 0.502 48 N N -0.225 118.352 118.700 -0.205 0.000 2.234 48 N HA 0.065 4.805 4.740 0.000 0.000 0.227 48 N C 1.481 177.057 175.510 0.110 0.000 1.151 48 N CA -0.165 52.811 53.050 -0.125 0.000 0.865 48 N CB 0.261 38.503 38.487 -0.408 0.000 1.066 48 N HN 0.418 nan 8.380 nan 0.000 0.515 49 E N 0.129 120.363 120.200 0.057 0.000 2.171 49 E HA -0.216 4.134 4.350 0.000 0.000 0.197 49 E C 1.749 178.373 176.600 0.040 0.000 0.997 49 E CA 1.374 57.814 56.400 0.067 0.000 0.810 49 E CB -0.475 29.236 29.700 0.018 0.000 0.738 49 E HN 0.727 nan 8.360 nan 0.000 0.467 50 H N 0.717 119.800 119.070 0.022 0.000 2.502 50 H HA 0.145 4.701 4.556 0.000 0.000 0.283 50 H C 1.010 176.346 175.328 0.013 0.000 1.015 50 H CA 0.741 56.793 56.048 0.007 0.000 1.298 50 H CB -0.916 28.842 29.762 -0.007 0.000 1.411 50 H HN 0.189 nan 8.280 nan 0.000 0.556 51 N N 1.288 120.015 118.700 0.046 0.000 2.895 51 N HA 0.053 4.793 4.740 0.000 0.000 0.277 51 N C 1.171 176.700 175.510 0.033 0.000 1.185 51 N CA 0.277 53.359 53.050 0.052 0.000 1.106 51 N CB 0.642 39.183 38.487 0.090 0.000 1.422 51 N HN 0.480 nan 8.380 nan 0.000 0.521 52 T N 0.964 115.511 114.554 -0.012 0.000 2.720 52 T HA -0.200 4.150 4.350 0.000 0.000 0.268 52 T C 1.443 176.107 174.700 -0.060 0.000 1.037 52 T CA 1.545 63.614 62.100 -0.051 0.000 1.144 52 T CB 0.056 68.901 68.868 -0.038 0.000 0.864 52 T HN 0.425 nan 8.240 nan 0.000 0.444 53 E N 0.082 120.266 120.200 -0.027 0.000 2.077 53 E HA -0.086 4.264 4.350 0.000 0.000 0.193 53 E C 2.215 178.811 176.600 -0.006 0.000 0.989 53 E CA 1.152 57.540 56.400 -0.019 0.000 0.800 53 E CB -0.285 29.410 29.700 -0.008 0.000 0.746 53 E HN 0.353 nan 8.360 nan 0.000 0.452 54 L N 1.786 123.027 121.223 0.030 0.000 2.046 54 L HA -0.175 4.165 4.340 0.000 0.000 0.208 54 L C 2.259 179.162 176.870 0.054 0.000 1.077 54 L CA 1.812 56.720 54.840 0.113 0.000 0.747 54 L CB -0.261 41.918 42.059 0.200 0.000 0.896 54 L HN -0.087 nan 8.230 nan 0.000 0.432 55 K N -0.325 119.914 120.400 -0.268 0.000 2.057 55 K HA -0.169 4.151 4.320 0.000 0.000 0.206 55 K C 1.946 178.336 176.600 -0.351 0.000 1.050 55 K CA 1.688 57.415 56.287 -0.933 0.000 0.935 55 K CB -0.456 31.462 32.500 -0.970 0.000 0.715 55 K HN 0.577 nan 8.250 nan 0.000 0.439 56 D N 1.044 121.340 120.400 -0.173 0.000 2.117 56 D HA -0.208 4.432 4.640 0.000 0.000 0.197 56 D C 1.884 178.168 176.300 -0.026 0.000 0.987 56 D CA 1.645 55.594 54.000 -0.085 0.000 0.829 56 D CB -0.378 40.387 40.800 -0.058 0.000 0.961 56 D HN 0.333 nan 8.370 nan 0.000 0.460 57 K N -1.465 118.945 120.400 0.016 0.000 2.057 57 K HA -0.066 4.254 4.320 0.000 0.000 0.207 57 K C 1.978 178.647 176.600 0.115 0.000 1.049 57 K CA 1.278 57.602 56.287 0.062 0.000 0.931 57 K CB -0.322 32.232 32.500 0.090 0.000 0.714 57 K HN 0.371 nan 8.250 nan 0.000 0.440 58 F N 1.962 121.920 119.950 0.014 0.000 2.186 58 F HA -0.118 4.409 4.527 0.000 0.000 0.299 58 F C 1.833 177.655 175.800 0.036 0.000 1.090 58 F CA 1.490 59.542 58.000 0.085 0.000 1.307 58 F CB 0.057 39.214 39.000 0.262 0.000 1.019 58 F HN -0.057 nan 8.300 nan 0.000 0.489 59 K N -0.217 120.191 120.400 0.015 0.000 2.063 59 K HA -0.232 4.088 4.320 0.000 0.000 0.208 59 K C 2.340 178.877 176.600 -0.105 0.000 1.048 59 K CA 1.644 57.894 56.287 -0.062 0.000 0.928 59 K CB -0.302 32.172 32.500 -0.042 0.000 0.713 59 K HN 0.215 nan 8.250 nan 0.000 0.442 60 R N 1.141 121.596 120.500 -0.075 0.000 2.092 60 R HA -0.068 4.273 4.340 0.000 0.000 0.231 60 R C 2.205 178.443 176.300 -0.103 0.000 1.119 60 R CA 1.039 57.096 56.100 -0.070 0.000 0.970 60 R CB -0.150 30.126 30.300 -0.040 0.000 0.864 60 R HN 0.135 nan 8.270 nan 0.000 0.440 61 I N 0.062 120.548 120.570 -0.139 0.000 2.179 61 I HA -0.380 3.790 4.170 0.000 0.000 0.242 61 I C 2.389 178.362 176.117 -0.239 0.000 1.088 61 I CA 1.167 62.363 61.300 -0.173 0.000 1.357 61 I CB -0.269 37.617 38.000 -0.189 0.000 1.051 61 I HN 0.333 nan 8.210 nan 0.000 0.409 62 C N 0.587 119.670 119.300 -0.362 0.000 2.425 62 C HA -0.131 4.329 4.460 0.000 0.000 0.277 62 C C 2.604 177.500 174.990 -0.158 0.000 1.280 62 C CA 0.745 59.587 59.018 -0.294 0.000 1.744 62 C CB -1.092 26.461 27.740 -0.311 0.000 1.989 62 C HN 0.490 nan 8.230 nan 0.000 0.491 63 E N 0.082 120.207 120.200 -0.126 0.000 2.204 63 E HA -0.130 4.220 4.350 0.000 0.000 0.194 63 E C 1.974 178.532 176.600 -0.071 0.000 0.989 63 E CA 0.794 57.146 56.400 -0.080 0.000 0.824 63 E CB -0.046 29.617 29.700 -0.062 0.000 0.756 63 E HN 0.623 nan 8.360 nan 0.000 0.477 64 R N 0.040 120.492 120.500 -0.079 0.000 2.397 64 R HA 0.083 4.423 4.340 0.000 0.000 0.241 64 R C 2.023 178.284 176.300 -0.064 0.000 0.914 64 R CA 0.436 56.499 56.100 -0.062 0.000 1.071 64 R CB 0.449 30.717 30.300 -0.053 0.000 1.116 64 R HN 0.067 nan 8.270 nan 0.000 0.524 65 S N 0.716 116.366 115.700 -0.084 0.000 2.474 65 S HA -0.022 4.448 4.470 0.000 0.000 0.235 65 S C 1.461 176.023 174.600 -0.063 0.000 0.997 65 S CA 0.533 58.685 58.200 -0.081 0.000 0.949 65 S CB 0.162 63.295 63.200 -0.111 0.000 0.766 65 S HN 0.330 nan 8.310 nan 0.000 0.517 66 A N 0.173 122.956 122.820 -0.061 0.000 2.860 66 A HA -0.147 4.173 4.320 0.000 0.000 0.267 66 A C 0.187 177.733 177.584 -0.063 0.000 1.421 66 A CA 1.138 53.144 52.037 -0.053 0.000 0.831 66 A CB -2.581 16.396 19.000 -0.038 0.000 1.041 66 A HN 0.680 nan 8.150 nan 0.000 0.623 67 I N -1.648 118.875 120.570 -0.078 0.000 2.389 67 I HA 0.513 4.683 4.170 0.000 0.000 0.288 67 I C 1.189 177.241 176.117 -0.108 0.000 0.999 67 I CA -0.036 61.208 61.300 -0.093 0.000 1.129 67 I CB 1.614 39.556 38.000 -0.096 0.000 1.288 67 I HN 0.300 nan 8.210 nan 0.000 0.444 68 K N 5.190 125.515 120.400 -0.126 0.000 2.166 68 K HA 0.132 4.452 4.320 0.000 0.000 0.201 68 K C 0.610 177.118 176.600 -0.153 0.000 1.052 68 K CA 1.008 57.219 56.287 -0.127 0.000 0.969 68 K CB 0.061 32.480 32.500 -0.136 0.000 0.761 68 K HN 0.807 nan 8.250 nan 0.000 0.459 69 Q N -2.386 117.295 119.800 -0.199 0.000 2.575 69 Q HA 0.658 4.998 4.340 0.000 0.000 0.290 69 Q C -1.403 174.423 176.000 -0.289 0.000 0.963 69 Q CA -1.163 54.484 55.803 -0.260 0.000 0.783 69 Q CB 1.724 30.264 28.738 -0.331 0.000 1.467 69 Q HN 0.188 nan 8.270 nan 0.000 0.402 70 R N 0.161 120.463 120.500 -0.330 0.000 2.698 70 R HA 0.478 4.818 4.340 0.000 0.000 0.275 70 R C -1.615 174.497 176.300 -0.315 0.000 1.001 70 R CA -0.805 55.154 56.100 -0.234 0.000 0.896 70 R CB 1.867 32.084 30.300 -0.138 0.000 1.218 70 R HN 0.556 nan 8.270 nan 0.000 0.462 71 Y N 1.747 122.075 120.300 0.048 0.000 2.320 71 Y HA 0.462 5.012 4.550 0.000 0.000 0.334 71 Y C 0.329 176.278 175.900 0.083 0.000 1.055 71 Y CA -0.256 57.889 58.100 0.074 0.000 1.143 71 Y CB 1.453 39.993 38.460 0.133 0.000 1.193 71 Y HN 0.217 nan 8.280 nan 0.000 0.477 72 M N 3.094 122.814 119.600 0.200 0.000 2.263 72 M HA 0.153 4.633 4.480 0.000 0.000 0.295 72 M C -0.064 176.341 176.300 0.177 0.000 1.028 72 M CA -0.841 54.565 55.300 0.176 0.000 0.921 72 M CB 1.751 34.422 32.600 0.120 0.000 1.601 72 M HN 0.836 nan 8.290 nan 0.000 0.440 73 Y N 3.874 124.236 120.300 0.103 0.000 2.181 73 Y HA 0.064 4.614 4.550 0.000 0.000 0.288 73 Y C 0.180 176.113 175.900 0.054 0.000 1.146 73 Y CA 1.400 59.548 58.100 0.080 0.000 1.164 73 Y CB 0.150 38.656 38.460 0.076 0.000 0.982 73 Y HN 0.535 nan 8.280 nan 0.000 0.515 74 L N 3.016 124.129 121.223 -0.184 0.000 2.477 74 L HA 0.140 4.481 4.340 0.000 0.000 0.272 74 L C 0.549 177.308 176.870 -0.186 0.000 1.157 74 L CA 0.278 54.932 54.840 -0.309 0.000 0.889 74 L CB 0.084 42.005 42.059 -0.230 0.000 1.158 74 L HN 0.289 nan 8.230 nan 0.000 0.473 75 T N -1.936 112.495 114.554 -0.205 0.000 2.940 75 T HA 0.211 4.561 4.350 0.000 0.000 0.288 75 T C 0.762 175.469 174.700 0.011 0.000 1.045 75 T CA -0.848 61.202 62.100 -0.083 0.000 1.018 75 T CB 1.938 70.746 68.868 -0.100 0.000 1.151 75 T HN 0.623 nan 8.240 nan 0.000 0.529 76 E N 0.072 120.337 120.200 0.108 0.000 2.118 76 E HA -0.229 4.121 4.350 0.000 0.000 0.195 76 E C 1.835 178.479 176.600 0.072 0.000 0.992 76 E CA 1.516 58.042 56.400 0.211 0.000 0.804 76 E CB -0.012 29.851 29.700 0.271 0.000 0.741 76 E HN 0.840 nan 8.360 nan 0.000 0.458 77 E N 0.351 120.564 120.200 0.023 0.000 2.031 77 E HA -0.208 4.142 4.350 0.000 0.000 0.193 77 E C 2.152 178.738 176.600 -0.023 0.000 0.994 77 E CA 1.436 57.836 56.400 0.000 0.000 0.800 77 E CB -0.122 29.572 29.700 -0.010 0.000 0.752 77 E HN 0.340 nan 8.360 nan 0.000 0.447 78 I N 0.893 121.422 120.570 -0.068 0.000 2.226 78 I HA -0.280 3.890 4.170 0.000 0.000 0.245 78 I C 2.420 178.497 176.117 -0.066 0.000 1.100 78 I CA 0.828 62.073 61.300 -0.092 0.000 1.374 78 I CB -0.195 37.672 38.000 -0.221 0.000 1.057 78 I HN 0.227 nan 8.210 nan 0.000 0.413 79 L N 0.998 122.178 121.223 -0.072 0.000 2.141 79 L HA -0.212 4.129 4.340 0.000 0.000 0.209 79 L C 3.100 179.957 176.870 -0.022 0.000 1.094 79 L CA 1.519 56.321 54.840 -0.064 0.000 0.763 79 L CB -0.834 41.170 42.059 -0.091 0.000 0.908 79 L HN 0.240 nan 8.230 nan 0.000 0.437 80 K N 0.746 121.141 120.400 -0.007 0.000 2.148 80 K HA -0.101 4.219 4.320 0.000 0.000 0.204 80 K C 2.217 178.818 176.600 0.001 0.000 1.050 80 K CA 1.649 57.936 56.287 0.000 0.000 0.942 80 K CB -1.014 31.492 32.500 0.011 0.000 0.724 80 K HN 0.430 nan 8.250 nan 0.000 0.446 81 K N 0.984 121.384 120.400 -0.000 0.000 2.444 81 K HA 0.112 4.433 4.320 0.000 0.000 0.193 81 K C 0.648 177.255 176.600 0.011 0.000 1.024 81 K CA 0.472 56.763 56.287 0.006 0.000 1.077 81 K CB -0.063 32.441 32.500 0.007 0.000 0.833 81 K HN 0.519 nan 8.250 nan 0.000 0.517 82 N N 0.723 119.428 118.700 0.010 0.000 2.733 82 N HA 0.108 4.848 4.740 0.000 0.000 0.271 82 N C -2.466 173.060 175.510 0.026 0.000 1.720 82 N CA -1.129 51.934 53.050 0.022 0.000 0.803 82 N CB 1.900 40.405 38.487 0.030 0.000 1.208 82 N HN 0.096 nan 8.380 nan 0.000 0.498 83 P HA -0.109 nan 4.420 nan 0.000 0.219 83 P C 0.476 177.794 177.300 0.030 0.000 1.146 83 P CA 1.112 64.223 63.100 0.018 0.000 0.808 83 P CB 0.566 32.270 31.700 0.006 0.000 0.779 84 D N -0.207 120.212 120.400 0.032 0.000 2.178 84 D HA -0.085 4.555 4.640 0.000 0.000 0.201 84 D C 1.973 178.309 176.300 0.060 0.000 0.980 84 D CA 0.763 54.783 54.000 0.034 0.000 0.842 84 D CB -0.691 40.125 40.800 0.028 0.000 0.948 84 D HN 0.068 nan 8.370 nan 0.000 0.472 85 V N 0.121 120.090 119.914 0.091 0.000 2.871 85 V HA -0.153 3.967 4.120 0.000 0.000 0.256 85 V C 2.237 178.486 176.094 0.258 0.000 1.082 85 V CA 0.833 63.232 62.300 0.165 0.000 1.105 85 V CB -0.162 31.759 31.823 0.163 0.000 0.713 85 V HN 0.296 nan 8.190 nan 0.000 0.473 86 C N -0.041 119.370 119.300 0.185 0.000 2.495 86 C HA 0.428 4.888 4.460 0.000 0.000 0.275 86 C C 1.785 176.805 174.990 0.051 0.000 1.392 86 C CA -0.420 58.712 59.018 0.191 0.000 1.766 86 C CB -1.112 26.681 27.740 0.088 0.000 1.933 86 C HN 0.546 nan 8.230 nan 0.000 0.519 87 A N 0.092 122.936 122.820 0.040 0.000 2.310 87 A HA 0.426 4.746 4.320 0.000 0.000 0.260 87 A C 0.612 178.229 177.584 0.056 0.000 1.112 87 A CA -0.044 52.005 52.037 0.020 0.000 0.804 87 A CB -0.037 18.973 19.000 0.015 0.000 1.081 87 A HN 0.348 nan 8.150 nan 0.000 0.499 88 F N 0.273 120.164 119.950 -0.099 0.000 2.135 88 F HA 0.190 4.717 4.527 0.000 0.000 0.280 88 F C 1.447 177.200 175.800 -0.078 0.000 1.109 88 F CA 2.204 60.139 58.000 -0.109 0.000 1.163 88 F CB -0.044 38.888 39.000 -0.112 0.000 1.062 88 F HN 0.490 nan 8.300 nan 0.000 0.496 89 V N -2.726 117.025 119.914 -0.272 0.000 3.486 89 V HA 0.350 4.470 4.120 0.000 0.000 0.335 89 V C 0.713 176.742 176.094 -0.109 0.000 1.506 89 V CA 0.058 62.156 62.300 -0.336 0.000 1.206 89 V CB -0.090 31.401 31.823 -0.553 0.000 1.049 89 V HN 0.206 nan 8.190 nan 0.000 0.502 90 E N 2.164 122.350 120.200 -0.023 0.000 2.150 90 E HA 0.078 4.428 4.350 0.000 0.000 0.193 90 E C 0.903 177.493 176.600 -0.016 0.000 0.985 90 E CA 1.690 58.090 56.400 -0.000 0.000 0.814 90 E CB 0.149 29.860 29.700 0.018 0.000 0.752 90 E HN 0.909 nan 8.360 nan 0.000 0.466 91 V N -3.316 116.583 119.914 -0.025 0.000 3.078 91 V HA 0.567 4.687 4.120 0.000 0.000 0.311 91 V C -2.855 173.222 176.094 -0.029 0.000 1.138 91 V CA -3.088 59.200 62.300 -0.021 0.000 1.007 91 V CB 1.879 33.697 31.823 -0.008 0.000 1.045 91 V HN -0.259 nan 8.190 nan 0.000 0.432 92 P HA 0.389 nan 4.420 nan 0.000 0.271 92 P C 0.246 177.542 177.300 -0.007 0.000 1.218 92 P CA 0.262 63.350 63.100 -0.021 0.000 0.780 92 P CB 1.128 32.820 31.700 -0.014 0.000 0.901 93 S N 0.068 115.767 115.700 -0.003 0.000 2.800 93 S HA 0.034 4.504 4.470 0.000 0.000 0.266 93 S C 1.111 175.727 174.600 0.027 0.000 1.029 93 S CA -0.298 57.913 58.200 0.019 0.000 1.302 93 S CB -0.774 62.446 63.200 0.033 0.000 1.212 93 S HN 0.221 nan 8.310 nan 0.000 0.683 94 L N 3.251 124.482 121.223 0.013 0.000 1.989 94 L HA -0.016 4.324 4.340 0.000 0.000 0.211 94 L C 1.649 178.530 176.870 0.019 0.000 1.071 94 L CA 2.434 57.284 54.840 0.017 0.000 0.749 94 L CB -0.891 41.170 42.059 0.004 0.000 0.890 94 L HN 0.168 nan 8.230 nan 0.000 0.431 95 D N -0.005 120.403 120.400 0.013 0.000 2.133 95 D HA -0.200 4.440 4.640 0.000 0.000 0.195 95 D C 2.197 178.510 176.300 0.022 0.000 0.997 95 D CA 1.646 55.654 54.000 0.012 0.000 0.840 95 D CB -0.374 40.431 40.800 0.007 0.000 0.947 95 D HN 0.540 nan 8.370 nan 0.000 0.452 96 A N 0.812 123.651 122.820 0.031 0.000 1.902 96 A HA -0.176 4.144 4.320 0.000 0.000 0.217 96 A C 2.189 179.809 177.584 0.060 0.000 1.181 96 A CA 1.322 53.386 52.037 0.045 0.000 0.623 96 A CB -0.405 18.625 19.000 0.050 0.000 0.818 96 A HN 0.125 nan 8.150 nan 0.000 0.443 97 R N -0.736 119.802 120.500 0.064 0.000 2.092 97 R HA -0.102 4.238 4.340 0.000 0.000 0.231 97 R C 2.375 178.704 176.300 0.050 0.000 1.119 97 R CA 1.328 57.475 56.100 0.078 0.000 0.970 97 R CB -0.259 30.092 30.300 0.085 0.000 0.864 97 R HN 0.524 nan 8.270 nan 0.000 0.440 98 Q N 0.269 120.085 119.800 0.028 0.000 2.124 98 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 98 Q C 2.170 178.170 176.000 0.000 0.000 0.977 98 Q CA 1.718 57.524 55.803 0.005 0.000 0.850 98 Q CB -0.277 28.458 28.738 -0.006 0.000 0.901 98 Q HN 0.361 nan 8.270 nan 0.000 0.429 99 A N 0.686 123.514 122.820 0.014 0.000 1.898 99 A HA -0.145 4.175 4.320 0.000 0.000 0.216 99 A C 2.193 179.784 177.584 0.011 0.000 1.181 99 A CA 1.410 53.455 52.037 0.014 0.000 0.620 99 A CB -0.457 18.560 19.000 0.028 0.000 0.819 99 A HN 0.295 nan 8.150 nan 0.000 0.442 100 M N -0.604 119.015 119.600 0.032 0.000 2.099 100 M HA -0.072 4.408 4.480 0.000 0.000 0.262 100 M C 2.099 178.330 176.300 -0.115 0.000 1.067 100 M CA 1.326 56.630 55.300 0.006 0.000 1.124 100 M CB -0.500 32.180 32.600 0.134 0.000 1.353 100 M HN 0.345 nan 8.290 nan 0.000 0.410 101 L N -0.119 121.070 121.223 -0.057 0.000 2.046 101 L HA -0.163 4.177 4.340 0.000 0.000 0.208 101 L C 2.849 179.681 176.870 -0.064 0.000 1.077 101 L CA 1.095 55.897 54.840 -0.062 0.000 0.747 101 L CB -0.967 41.081 42.059 -0.019 0.000 0.896 101 L HN 0.316 nan 8.230 nan 0.000 0.432 102 A N -0.502 122.287 122.820 -0.052 0.000 1.978 102 A HA -0.256 4.064 4.320 0.000 0.000 0.220 102 A C 2.301 179.855 177.584 -0.051 0.000 1.170 102 A CA 2.001 54.010 52.037 -0.048 0.000 0.636 102 A CB -0.393 18.586 19.000 -0.035 0.000 0.810 102 A HN 0.396 nan 8.150 nan 0.000 0.448 103 M N -1.242 118.317 119.600 -0.069 0.000 2.398 103 M HA 0.038 4.518 4.480 0.000 0.000 0.261 103 M C 1.910 178.144 176.300 -0.109 0.000 1.125 103 M CA 2.116 57.373 55.300 -0.072 0.000 1.183 103 M CB -0.445 32.121 32.600 -0.057 0.000 1.322 103 M HN 0.375 nan 8.290 nan 0.000 0.467 104 E N 0.148 120.215 120.200 -0.222 0.000 2.072 104 E HA -0.091 4.259 4.350 0.000 0.000 0.191 104 E C 1.891 178.430 176.600 -0.102 0.000 0.985 104 E CA 1.511 57.752 56.400 -0.266 0.000 0.801 104 E CB -0.453 28.859 29.700 -0.646 0.000 0.750 104 E HN 0.328 nan 8.360 nan 0.000 0.452 105 V N 1.198 121.082 119.914 -0.049 0.000 2.295 105 V HA -0.181 3.939 4.120 0.000 0.000 0.246 105 V C -0.781 175.384 176.094 0.120 0.000 1.049 105 V CA 2.316 64.662 62.300 0.075 0.000 1.024 105 V CB -1.356 30.550 31.823 0.139 0.000 0.648 105 V HN 0.284 nan 8.190 nan 0.000 0.447 106 P HA -0.120 nan 4.420 nan 0.000 0.219 106 P C 1.725 179.040 177.300 0.026 0.000 1.150 106 P CA 1.209 64.314 63.100 0.009 0.000 0.814 106 P CB -0.071 31.593 31.700 -0.058 0.000 0.787 107 R N 0.168 120.674 120.500 0.009 0.000 2.073 107 R HA -0.103 4.237 4.340 0.000 0.000 0.234 107 R C 2.096 178.418 176.300 0.036 0.000 1.134 107 R CA 1.470 57.578 56.100 0.014 0.000 0.952 107 R CB -1.002 29.299 30.300 0.002 0.000 0.850 107 R HN 0.139 nan 8.270 nan 0.000 0.433 108 L N 0.328 121.581 121.223 0.049 0.000 2.093 108 L HA -0.096 4.244 4.340 0.000 0.000 0.208 108 L C 2.760 179.679 176.870 0.081 0.000 1.085 108 L CA 1.170 56.049 54.840 0.065 0.000 0.755 108 L CB -0.549 41.555 42.059 0.075 0.000 0.904 108 L HN 0.367 nan 8.230 nan 0.000 0.435 109 A N 0.168 123.063 122.820 0.126 0.000 1.902 109 A HA -0.265 4.055 4.320 0.000 0.000 0.217 109 A C 2.408 180.052 177.584 0.100 0.000 1.181 109 A CA 2.013 54.154 52.037 0.173 0.000 0.623 109 A CB -0.452 18.784 19.000 0.393 0.000 0.818 109 A HN 0.331 nan 8.150 nan 0.000 0.443 110 K N -0.187 120.252 120.400 0.066 0.000 2.057 110 K HA -0.194 4.126 4.320 0.000 0.000 0.207 110 K C 1.909 178.522 176.600 0.021 0.000 1.049 110 K CA 1.685 57.990 56.287 0.030 0.000 0.931 110 K CB -0.196 32.311 32.500 0.011 0.000 0.714 110 K HN 0.637 nan 8.250 nan 0.000 0.440 111 E N 0.010 120.224 120.200 0.024 0.000 2.051 111 E HA -0.203 4.147 4.350 0.000 0.000 0.192 111 E C 1.999 178.599 176.600 0.000 0.000 0.991 111 E CA 1.229 57.637 56.400 0.013 0.000 0.799 111 E CB -0.149 29.562 29.700 0.018 0.000 0.748 111 E HN 0.437 nan 8.360 nan 0.000 0.449 112 A N 1.427 124.248 122.820 0.001 0.000 1.902 112 A HA -0.102 4.218 4.320 0.000 0.000 0.217 112 A C 2.393 179.958 177.584 -0.031 0.000 1.181 112 A CA 1.690 53.709 52.037 -0.030 0.000 0.623 112 A CB -0.668 18.315 19.000 -0.028 0.000 0.818 112 A HN 0.295 nan 8.150 nan 0.000 0.443 113 A N -0.420 122.396 122.820 -0.007 0.000 1.902 113 A HA -0.145 4.175 4.320 0.000 0.000 0.217 113 A C 1.928 179.511 177.584 -0.002 0.000 1.181 113 A CA 1.653 53.684 52.037 -0.010 0.000 0.623 113 A CB -0.426 18.579 19.000 0.009 0.000 0.818 113 A HN 0.472 nan 8.150 nan 0.000 0.443 114 E N 0.330 120.532 120.200 0.003 0.000 2.110 114 E HA -0.180 4.170 4.350 0.000 0.000 0.193 114 E C 1.932 178.539 176.600 0.012 0.000 0.988 114 E CA 1.347 57.753 56.400 0.010 0.000 0.804 114 E CB -0.289 29.415 29.700 0.006 0.000 0.745 114 E HN 0.674 nan 8.360 nan 0.000 0.458 115 K N 0.502 120.899 120.400 -0.004 0.000 2.097 115 K HA -0.024 4.296 4.320 0.000 0.000 0.205 115 K C 2.173 178.772 176.600 -0.002 0.000 1.050 115 K CA 1.030 57.312 56.287 -0.010 0.000 0.938 115 K CB -0.084 32.396 32.500 -0.035 0.000 0.718 115 K HN 0.026 nan 8.250 nan 0.000 0.442 116 A N 1.451 124.263 122.820 -0.014 0.000 1.898 116 A HA -0.118 4.202 4.320 0.000 0.000 0.216 116 A C 2.099 179.723 177.584 0.067 0.000 1.181 116 A CA 1.193 53.223 52.037 -0.011 0.000 0.620 116 A CB -0.533 18.428 19.000 -0.066 0.000 0.819 116 A HN 0.160 nan 8.150 nan 0.000 0.442 117 I N -0.468 120.157 120.570 0.091 0.000 2.315 117 I HA -0.298 3.872 4.170 0.000 0.000 0.248 117 I C 2.755 178.990 176.117 0.196 0.000 1.117 117 I CA 1.284 62.717 61.300 0.222 0.000 1.404 117 I CB -0.409 37.695 38.000 0.172 0.000 1.071 117 I HN 0.444 nan 8.210 nan 0.000 0.419 118 Q N 0.395 120.252 119.800 0.096 0.000 2.050 118 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 118 Q C 2.181 178.218 176.000 0.063 0.000 0.980 118 Q CA 1.779 57.615 55.803 0.055 0.000 0.840 118 Q CB -0.227 28.526 28.738 0.026 0.000 0.898 118 Q HN 0.519 nan 8.270 nan 0.000 0.424 119 E N 0.094 120.341 120.200 0.077 0.000 2.051 119 E HA -0.229 4.121 4.350 0.000 0.000 0.192 119 E C 1.726 178.409 176.600 0.137 0.000 0.991 119 E CA 1.135 57.580 56.400 0.075 0.000 0.799 119 E CB -0.198 29.535 29.700 0.055 0.000 0.748 119 E HN 0.405 nan 8.360 nan 0.000 0.449 120 W N 0.813 122.091 121.300 -0.035 0.000 2.321 120 W HA -0.163 4.497 4.660 0.000 0.000 0.306 120 W C 1.547 178.050 176.519 -0.027 0.000 1.217 120 W CA 2.797 60.124 57.345 -0.031 0.000 1.257 120 W CB -0.623 28.819 29.460 -0.030 0.000 1.145 120 W HN 0.382 nan 8.180 nan 0.000 0.509 121 G N -0.523 108.257 108.800 -0.033 0.000 2.184 121 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 121 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 121 G C 0.422 175.087 174.900 -0.392 0.000 0.975 121 G CA 0.599 45.587 45.100 -0.186 0.000 0.642 121 G HN 0.416 nan 8.290 nan 0.000 0.536 122 Q N 0.238 119.553 119.800 -0.809 0.000 2.195 122 Q HA 0.649 4.989 4.340 0.000 0.000 0.250 122 Q C 0.417 176.061 176.000 -0.594 0.000 0.988 122 Q CA -0.220 55.007 55.803 -0.959 0.000 0.911 122 Q CB 1.105 28.750 28.738 -1.822 0.000 1.258 122 Q HN 0.311 nan 8.270 nan 0.000 0.475 123 S N 0.267 115.740 115.700 -0.377 0.000 2.562 123 S HA 0.009 4.479 4.470 0.000 0.000 0.281 123 S C 1.007 175.615 174.600 0.013 0.000 1.333 123 S CA -0.279 57.839 58.200 -0.136 0.000 1.052 123 S CB 0.337 63.490 63.200 -0.078 0.000 0.884 123 S HN 0.585 nan 8.310 nan 0.000 0.506 124 K N 2.329 122.770 120.400 0.068 0.000 2.515 124 K HA -0.037 4.283 4.320 0.000 0.000 0.196 124 K C 1.651 178.274 176.600 0.038 0.000 1.038 124 K CA 1.276 57.645 56.287 0.135 0.000 0.967 124 K CB -0.334 32.188 32.500 0.036 0.000 0.780 124 K HN 0.576 nan 8.250 nan 0.000 0.483 125 S N 0.392 116.090 115.700 -0.003 0.000 2.515 125 S HA -0.012 4.458 4.470 0.000 0.000 0.231 125 S C 1.957 176.694 174.600 0.229 0.000 0.987 125 S CA 0.461 58.686 58.200 0.041 0.000 0.936 125 S CB -0.237 63.114 63.200 0.252 0.000 0.766 125 S HN 0.486 nan 8.310 nan 0.000 0.528 126 G N 0.852 109.786 108.800 0.223 0.000 2.813 126 G HA2 0.289 4.249 3.960 0.000 0.000 0.209 126 G HA3 0.289 4.249 3.960 0.000 0.000 0.209 126 G C 0.431 175.518 174.900 0.311 0.000 1.150 126 G CA -0.390 44.882 45.100 0.287 0.000 0.785 126 G HN 0.550 nan 8.290 nan 0.000 0.535 127 I N 2.314 123.034 120.570 0.250 0.000 2.517 127 I HA 0.079 4.249 4.170 0.000 0.000 0.285 127 I C 1.776 177.950 176.117 0.095 0.000 1.106 127 I CA 0.109 61.476 61.300 0.111 0.000 1.402 127 I CB 1.511 39.533 38.000 0.037 0.000 1.399 127 I HN 0.106 nan 8.210 nan 0.000 0.535 128 T N 1.742 116.351 114.554 0.092 0.000 3.015 128 T HA 0.188 4.538 4.350 0.000 0.000 0.250 128 T C 0.667 175.263 174.700 -0.175 0.000 1.057 128 T CA 0.284 62.394 62.100 0.015 0.000 1.066 128 T CB 0.141 69.067 68.868 0.097 0.000 0.959 128 T HN 0.500 nan 8.240 nan 0.000 0.488 129 H N -0.174 118.886 119.070 -0.016 0.000 2.928 129 H HA 0.694 5.250 4.556 0.000 0.000 0.371 129 H C -1.813 173.493 175.328 -0.037 0.000 1.186 129 H CA -1.065 54.970 56.048 -0.022 0.000 1.134 129 H CB 2.530 32.272 29.762 -0.033 0.000 1.824 129 H HN 0.100 nan 8.280 nan 0.000 0.554 130 L N 2.432 123.716 121.223 0.102 0.000 2.439 130 L HA 0.461 4.801 4.340 0.000 0.000 0.270 130 L C -1.575 175.329 176.870 0.056 0.000 0.972 130 L CA -0.302 54.571 54.840 0.055 0.000 0.836 130 L CB 1.162 43.246 42.059 0.042 0.000 1.255 130 L HN 0.519 nan 8.230 nan 0.000 0.404 131 I N 5.541 126.123 120.570 0.020 0.000 2.355 131 I HA 0.364 4.534 4.170 0.000 0.000 0.288 131 I C -1.249 174.868 176.117 0.000 0.000 0.999 131 I CA -0.414 60.874 61.300 -0.019 0.000 1.163 131 I CB 1.384 39.336 38.000 -0.081 0.000 1.316 131 I HN 0.565 nan 8.210 nan 0.000 0.454 132 F N 7.614 127.483 119.950 -0.135 0.000 2.467 132 F HA 0.595 5.122 4.527 0.000 0.000 0.336 132 F C -0.557 175.109 175.800 -0.222 0.000 1.123 132 F CA -0.682 57.249 58.000 -0.114 0.000 0.964 132 F CB 1.218 40.204 39.000 -0.023 0.000 1.136 132 F HN 0.473 nan 8.300 nan 0.000 0.447 133 C N 5.415 124.180 119.300 -0.891 0.000 2.408 133 C HA 0.876 5.337 4.460 0.000 0.000 0.321 133 C C -0.949 173.706 174.990 -0.559 0.000 1.245 133 C CA -0.099 58.549 59.018 -0.616 0.000 1.523 133 C CB 0.490 27.969 27.740 -0.436 0.000 2.178 133 C HN 0.913 nan 8.230 nan 0.000 0.488 134 S N 2.901 118.533 115.700 -0.112 0.000 2.537 134 S HA 0.401 4.871 4.470 0.000 0.000 0.271 134 S C 0.765 175.448 174.600 0.139 0.000 1.148 134 S CA -0.040 58.194 58.200 0.056 0.000 0.868 134 S CB 1.769 65.144 63.200 0.293 0.000 1.115 134 S HN 0.856 nan 8.310 nan 0.000 0.461 135 T N 2.391 116.966 114.554 0.034 0.000 2.685 135 T HA -0.025 4.325 4.350 0.000 0.000 0.268 135 T C 0.985 175.749 174.700 0.106 0.000 1.034 135 T CA 2.142 64.255 62.100 0.021 0.000 1.149 135 T CB -0.463 68.378 68.868 -0.044 0.000 0.860 135 T HN 0.966 nan 8.240 nan 0.000 0.449 136 T N -2.000 112.622 114.554 0.115 0.000 2.841 136 T HA 0.599 4.949 4.350 0.000 0.000 0.296 136 T C -1.008 173.680 174.700 -0.020 0.000 1.166 136 T CA -0.827 61.314 62.100 0.068 0.000 1.007 136 T CB 2.511 71.394 68.868 0.026 0.000 1.253 136 T HN -0.069 nan 8.240 nan 0.000 0.511 137 T N 1.458 115.875 114.554 -0.228 0.000 2.952 137 T HA 0.604 4.954 4.350 0.000 0.000 0.305 137 T C -1.848 172.701 174.700 -0.252 0.000 1.064 137 T CA -1.496 60.382 62.100 -0.370 0.000 1.008 137 T CB 1.785 70.037 68.868 -1.026 0.000 1.078 137 T HN 0.583 nan 8.240 nan 0.000 0.459 138 P HA 0.175 nan 4.420 nan 0.000 0.220 138 P C -0.259 176.974 177.300 -0.111 0.000 1.152 138 P CA 0.854 63.888 63.100 -0.110 0.000 0.812 138 P CB 0.487 32.144 31.700 -0.072 0.000 0.792 139 D N -0.678 119.639 120.400 -0.137 0.000 2.801 139 D HA 0.508 5.148 4.640 0.000 0.000 0.277 139 D C -0.531 175.690 176.300 -0.132 0.000 1.125 139 D CA -0.474 53.457 54.000 -0.114 0.000 1.102 139 D CB 0.827 41.571 40.800 -0.094 0.000 1.400 139 D HN -0.137 nan 8.370 nan 0.000 0.601 140 L N 0.926 122.083 121.223 -0.110 0.000 2.406 140 L HA 0.392 4.732 4.340 0.000 0.000 0.272 140 L C -2.326 174.454 176.870 -0.149 0.000 0.980 140 L CA -1.201 53.574 54.840 -0.108 0.000 0.831 140 L CB 1.378 43.391 42.059 -0.077 0.000 1.253 140 L HN 0.107 nan 8.230 nan 0.000 0.406 141 P HA 0.304 nan 4.420 nan 0.000 0.269 141 P C 0.223 177.470 177.300 -0.088 0.000 1.217 141 P CA -0.368 62.626 63.100 -0.176 0.000 0.783 141 P CB 0.536 31.988 31.700 -0.412 0.000 0.898 142 G N -0.012 108.782 108.800 -0.011 0.000 2.616 142 G HA2 0.333 4.293 3.960 0.000 0.000 0.268 142 G HA3 0.333 4.293 3.960 0.000 0.000 0.268 142 G C 0.996 175.886 174.900 -0.016 0.000 1.213 142 G CA -0.097 44.955 45.100 -0.079 0.000 0.926 142 G HN 0.550 nan 8.290 nan 0.000 0.523 143 A N -0.185 122.570 122.820 -0.107 0.000 2.076 143 A HA -0.090 4.230 4.320 0.000 0.000 0.220 143 A C 2.020 179.303 177.584 -0.500 0.000 1.160 143 A CA 2.078 53.955 52.037 -0.267 0.000 0.653 143 A CB -0.468 18.348 19.000 -0.308 0.000 0.801 143 A HN 0.757 nan 8.150 nan 0.000 0.455 144 D N -0.806 119.446 120.400 -0.248 0.000 2.149 144 D HA -0.233 4.407 4.640 0.000 0.000 0.198 144 D C 1.760 178.001 176.300 -0.099 0.000 0.990 144 D CA 1.364 55.234 54.000 -0.216 0.000 0.839 144 D CB -0.644 40.224 40.800 0.114 0.000 0.948 144 D HN 0.492 nan 8.370 nan 0.000 0.460 145 F N 1.903 121.786 119.950 -0.111 0.000 2.113 145 F HA -0.140 4.387 4.527 0.000 0.000 0.297 145 F C 2.474 178.210 175.800 -0.106 0.000 1.103 145 F CA 1.645 59.598 58.000 -0.078 0.000 1.248 145 F CB -0.101 38.869 39.000 -0.050 0.000 0.999 145 F HN -0.173 nan 8.300 nan 0.000 0.475 146 E N 0.308 120.530 120.200 0.038 0.000 2.077 146 E HA -0.157 4.193 4.350 0.000 0.000 0.193 146 E C 2.091 178.585 176.600 -0.176 0.000 0.989 146 E CA 1.820 58.188 56.400 -0.053 0.000 0.800 146 E CB -0.660 29.025 29.700 -0.025 0.000 0.746 146 E HN 0.288 nan 8.360 nan 0.000 0.452 147 V N 0.815 120.585 119.914 -0.240 0.000 2.343 147 V HA -0.249 3.871 4.120 0.000 0.000 0.247 147 V C 2.402 178.397 176.094 -0.165 0.000 1.051 147 V CA 1.824 64.005 62.300 -0.199 0.000 1.036 147 V CB -1.049 30.619 31.823 -0.259 0.000 0.654 147 V HN 0.446 nan 8.190 nan 0.000 0.451 148 A N -0.201 122.495 122.820 -0.207 0.000 1.940 148 A HA -0.285 4.035 4.320 0.000 0.000 0.219 148 A C 2.350 179.794 177.584 -0.235 0.000 1.176 148 A CA 2.291 54.209 52.037 -0.200 0.000 0.631 148 A CB -0.490 18.374 19.000 -0.226 0.000 0.814 148 A HN 0.545 nan 8.150 nan 0.000 0.446 149 K N -0.268 119.935 120.400 -0.329 0.000 2.026 149 K HA -0.059 4.261 4.320 0.000 0.000 0.208 149 K C 1.884 178.391 176.600 -0.155 0.000 1.048 149 K CA 1.420 57.537 56.287 -0.283 0.000 0.929 149 K CB -0.331 31.969 32.500 -0.333 0.000 0.713 149 K HN 0.469 nan 8.250 nan 0.000 0.439 150 L N 0.940 122.087 121.223 -0.126 0.000 2.131 150 L HA -0.174 4.166 4.340 0.000 0.000 0.210 150 L C 2.202 179.032 176.870 -0.066 0.000 1.092 150 L CA 0.931 55.725 54.840 -0.077 0.000 0.759 150 L CB -0.249 41.775 42.059 -0.059 0.000 0.903 150 L HN 0.252 nan 8.230 nan 0.000 0.435 151 L N -0.501 120.676 121.223 -0.078 0.000 2.554 151 L HA 0.099 4.439 4.340 0.000 0.000 0.226 151 L C 1.376 178.201 176.870 -0.076 0.000 1.137 151 L CA 0.474 55.276 54.840 -0.062 0.000 0.863 151 L CB -0.433 41.593 42.059 -0.055 0.000 0.985 151 L HN 0.471 nan 8.230 nan 0.000 0.451 152 G N 0.914 109.657 108.800 -0.094 0.000 2.221 152 G HA2 -0.269 3.691 3.960 0.000 0.000 0.265 152 G HA3 -0.269 3.691 3.960 0.000 0.000 0.265 152 G C 0.216 175.033 174.900 -0.138 0.000 1.041 152 G CA -0.121 44.919 45.100 -0.100 0.000 0.807 152 G HN 0.223 nan 8.290 nan 0.000 0.502 153 L N 0.314 121.453 121.223 -0.140 0.000 2.464 153 L HA 0.319 4.659 4.340 0.000 0.000 0.264 153 L C 1.319 178.110 176.870 -0.131 0.000 1.199 153 L CA -1.063 53.680 54.840 -0.160 0.000 0.818 153 L CB 0.290 42.286 42.059 -0.106 0.000 1.102 153 L HN 0.182 nan 8.230 nan 0.000 0.473 154 H N 1.598 120.648 119.070 -0.034 0.000 2.871 154 H HA 0.022 4.578 4.556 0.000 0.000 0.355 154 H C -1.494 173.805 175.328 -0.048 0.000 1.092 154 H CA -1.610 54.418 56.048 -0.033 0.000 1.420 154 H CB 0.515 30.265 29.762 -0.020 0.000 1.400 154 H HN 0.331 nan 8.280 nan 0.000 0.604 155 P HA -0.136 nan 4.420 nan 0.000 0.219 155 P C 1.163 178.481 177.300 0.030 0.000 1.146 155 P CA 1.659 64.781 63.100 0.035 0.000 0.808 155 P CB 0.235 31.957 31.700 0.037 0.000 0.779 156 S N -2.043 113.678 115.700 0.034 0.000 2.631 156 S HA 0.064 4.534 4.470 0.000 0.000 0.217 156 S C 0.673 175.261 174.600 -0.020 0.000 0.958 156 S CA -0.310 57.891 58.200 0.001 0.000 0.920 156 S CB -1.123 62.063 63.200 -0.023 0.000 0.776 156 S HN -0.163 nan 8.310 nan 0.000 0.517 157 V N 2.701 122.614 119.914 -0.002 0.000 2.585 157 V HA 0.099 4.219 4.120 0.000 0.000 0.296 157 V C 0.477 176.529 176.094 -0.069 0.000 1.035 157 V CA 0.040 62.314 62.300 -0.044 0.000 1.084 157 V CB 0.326 32.138 31.823 -0.019 0.000 0.953 157 V HN 0.422 nan 8.190 nan 0.000 0.483 158 K N 5.999 126.304 120.400 -0.159 0.000 2.316 158 K HA 0.390 4.710 4.320 0.000 0.000 0.289 158 K C -0.105 176.492 176.600 -0.006 0.000 1.070 158 K CA -0.182 56.040 56.287 -0.109 0.000 0.928 158 K CB 0.670 33.031 32.500 -0.232 0.000 1.039 158 K HN 0.568 nan 8.250 nan 0.000 0.480 159 R N 1.553 122.072 120.500 0.031 0.000 2.540 159 R HA 0.534 4.874 4.340 0.000 0.000 0.287 159 R C -0.798 175.539 176.300 0.062 0.000 0.980 159 R CA -0.881 55.254 56.100 0.058 0.000 0.966 159 R CB 1.623 31.966 30.300 0.071 0.000 1.106 159 R HN 0.206 nan 8.270 nan 0.000 0.480 160 V N 1.239 121.181 119.914 0.047 0.000 2.612 160 V HA 0.451 4.572 4.120 0.000 0.000 0.301 160 V C -0.083 175.979 176.094 -0.053 0.000 1.059 160 V CA -0.902 61.400 62.300 0.005 0.000 0.886 160 V CB 2.094 33.906 31.823 -0.019 0.000 1.007 160 V HN 0.970 nan 8.190 nan 0.000 0.426 161 G N 2.871 111.603 108.800 -0.114 0.000 2.343 161 G HA2 0.578 4.538 3.960 0.000 0.000 0.319 161 G HA3 0.578 4.538 3.960 0.000 0.000 0.319 161 G C -0.869 173.537 174.900 -0.823 0.000 1.126 161 G CA -0.442 44.377 45.100 -0.468 0.000 0.889 161 G HN 0.570 nan 8.290 nan 0.000 0.457 162 V N 3.222 122.523 119.914 -1.021 0.000 2.284 162 V HA 0.404 4.524 4.120 0.000 0.000 0.274 162 V C -0.751 174.884 176.094 -0.765 0.000 1.023 162 V CA -0.477 61.328 62.300 -0.825 0.000 0.808 162 V CB -0.503 30.903 31.823 -0.694 0.000 1.035 162 V HN 0.565 nan 8.190 nan 0.000 0.445 163 F N 1.547 121.530 119.950 0.056 0.000 2.492 163 F HA 0.484 5.011 4.527 0.000 0.000 0.327 163 F C 1.031 176.963 175.800 0.220 0.000 1.079 163 F CA -0.877 57.191 58.000 0.114 0.000 0.967 163 F CB 1.638 40.698 39.000 0.101 0.000 1.169 163 F HN 0.361 nan 8.300 nan 0.000 0.472 164 Q N 0.218 120.197 119.800 0.299 0.000 2.481 164 Q HA -0.274 4.066 4.340 0.000 0.000 0.272 164 Q C 0.121 176.158 176.000 0.061 0.000 1.157 164 Q CA 0.600 56.492 55.803 0.147 0.000 0.935 164 Q CB -1.296 27.517 28.738 0.125 0.000 1.338 164 Q HN 0.749 nan 8.270 nan 0.000 0.494 165 H N -1.522 117.458 119.070 -0.150 0.000 2.406 165 H HA 0.328 4.884 4.556 0.000 0.000 0.304 165 H C 1.457 176.392 175.328 -0.655 0.000 1.042 165 H CA 1.646 57.490 56.048 -0.341 0.000 1.360 165 H CB 0.427 29.936 29.762 -0.421 0.000 1.448 165 H HN 0.540 nan 8.280 nan 0.000 0.553 166 G N -0.853 107.696 108.800 -0.418 0.000 2.472 166 G HA2 -0.250 3.710 3.960 0.000 0.000 0.205 166 G HA3 -0.250 3.710 3.960 0.000 0.000 0.205 166 G C 1.080 175.653 174.900 -0.545 0.000 1.270 166 G CA -0.283 44.557 45.100 -0.434 0.000 0.974 166 G HN 0.364 nan 8.290 nan 0.000 0.542 167 C N 0.739 119.783 119.300 -0.427 0.000 2.422 167 C HA 0.095 4.555 4.460 0.000 0.000 0.286 167 C C 2.489 177.159 174.990 -0.533 0.000 1.412 167 C CA 1.915 60.645 59.018 -0.480 0.000 1.786 167 C CB -2.170 25.340 27.740 -0.382 0.000 1.835 167 C HN 0.610 nan 8.230 nan 0.000 0.533 168 F N 0.721 120.522 119.950 -0.247 0.000 2.743 168 F HA 0.430 4.957 4.527 0.000 0.000 0.297 168 F C 1.961 177.658 175.800 -0.172 0.000 1.131 168 F CA 0.305 58.181 58.000 -0.207 0.000 1.426 168 F CB -1.125 37.833 39.000 -0.069 0.000 1.116 168 F HN -0.002 nan 8.300 nan 0.000 0.583 169 A N 1.422 124.005 122.820 -0.395 0.000 2.186 169 A HA 0.062 4.382 4.320 0.000 0.000 0.219 169 A C 2.421 179.915 177.584 -0.149 0.000 1.159 169 A CA 1.293 53.184 52.037 -0.243 0.000 0.680 169 A CB -1.652 17.116 19.000 -0.387 0.000 0.787 169 A HN 0.527 nan 8.150 nan 0.000 0.467 170 G N -0.581 108.099 108.800 -0.199 0.000 2.422 170 G HA2 0.060 4.020 3.960 0.000 0.000 0.218 170 G HA3 0.060 4.020 3.960 0.000 0.000 0.218 170 G C 1.370 176.230 174.900 -0.067 0.000 1.140 170 G CA 1.150 46.105 45.100 -0.242 0.000 0.775 170 G HN 0.632 nan 8.290 nan 0.000 0.545 171 G N 0.107 108.875 108.800 -0.053 0.000 2.411 171 G HA2 -0.033 3.927 3.960 0.000 0.000 0.213 171 G HA3 -0.033 3.927 3.960 0.000 0.000 0.213 171 G C 1.805 176.704 174.900 -0.003 0.000 1.166 171 G CA 1.462 46.546 45.100 -0.027 0.000 0.802 171 G HN 0.326 nan 8.290 nan 0.000 0.533 172 T N 1.696 116.280 114.554 0.049 0.000 2.665 172 T HA -0.210 4.140 4.350 0.000 0.000 0.268 172 T C 2.680 177.356 174.700 -0.041 0.000 1.035 172 T CA 2.148 64.272 62.100 0.040 0.000 1.151 172 T CB -0.602 68.334 68.868 0.113 0.000 0.862 172 T HN 0.337 nan 8.240 nan 0.000 0.438 173 V N 0.136 120.014 119.914 -0.060 0.000 2.626 173 V HA -0.017 4.103 4.120 0.000 0.000 0.252 173 V C 2.244 178.292 176.094 -0.077 0.000 1.067 173 V CA 1.339 63.587 62.300 -0.088 0.000 1.081 173 V CB -1.146 30.622 31.823 -0.092 0.000 0.686 173 V HN 0.428 nan 8.190 nan 0.000 0.468 174 L N -0.007 121.189 121.223 -0.044 0.000 2.072 174 L HA -0.017 4.323 4.340 0.000 0.000 0.205 174 L C 2.959 179.785 176.870 -0.074 0.000 1.079 174 L CA 1.954 56.757 54.840 -0.060 0.000 0.752 174 L CB -0.572 41.467 42.059 -0.033 0.000 0.906 174 L HN 0.310 nan 8.230 nan 0.000 0.436 175 R N 0.468 120.922 120.500 -0.078 0.000 2.081 175 R HA -0.176 4.165 4.340 0.000 0.000 0.235 175 R C 2.250 178.494 176.300 -0.093 0.000 1.131 175 R CA 1.580 57.621 56.100 -0.098 0.000 0.960 175 R CB -0.130 30.105 30.300 -0.108 0.000 0.856 175 R HN 0.259 nan 8.270 nan 0.000 0.436 176 M N -0.155 119.393 119.600 -0.087 0.000 2.156 176 M HA -0.009 4.471 4.480 0.000 0.000 0.264 176 M C 2.492 178.731 176.300 -0.101 0.000 1.067 176 M CA 1.602 56.848 55.300 -0.089 0.000 1.131 176 M CB -0.158 32.387 32.600 -0.092 0.000 1.368 176 M HN 0.324 nan 8.290 nan 0.000 0.416 177 A N 0.658 123.414 122.820 -0.106 0.000 1.940 177 A HA -0.219 4.101 4.320 0.000 0.000 0.219 177 A C 2.146 179.663 177.584 -0.112 0.000 1.176 177 A CA 2.027 53.990 52.037 -0.122 0.000 0.631 177 A CB -0.721 18.204 19.000 -0.124 0.000 0.814 177 A HN 0.476 nan 8.150 nan 0.000 0.446 178 K N -0.407 119.943 120.400 -0.083 0.000 2.032 178 K HA -0.233 4.088 4.320 0.000 0.000 0.209 178 K C 1.287 177.844 176.600 -0.071 0.000 1.048 178 K CA 1.922 58.176 56.287 -0.055 0.000 0.927 178 K CB -0.259 32.223 32.500 -0.031 0.000 0.712 178 K HN 0.383 nan 8.250 nan 0.000 0.441 179 D N 0.535 120.884 120.400 -0.085 0.000 2.144 179 D HA -0.119 4.521 4.640 0.000 0.000 0.200 179 D C 1.964 178.197 176.300 -0.112 0.000 0.978 179 D CA 0.761 54.709 54.000 -0.086 0.000 0.833 179 D CB -0.070 40.684 40.800 -0.078 0.000 0.961 179 D HN 0.132 nan 8.370 nan 0.000 0.470 180 L N 0.961 122.091 121.223 -0.155 0.000 2.056 180 L HA -0.051 4.289 4.340 0.000 0.000 0.207 180 L C 2.399 179.097 176.870 -0.287 0.000 1.078 180 L CA 1.271 55.953 54.840 -0.264 0.000 0.749 180 L CB -0.899 40.938 42.059 -0.371 0.000 0.901 180 L HN -0.056 nan 8.230 nan 0.000 0.433 181 A N -0.998 121.695 122.820 -0.212 0.000 1.898 181 A HA -0.173 4.147 4.320 0.000 0.000 0.216 181 A C 2.216 179.740 177.584 -0.100 0.000 1.181 181 A CA 1.481 53.427 52.037 -0.153 0.000 0.620 181 A CB -0.418 18.517 19.000 -0.108 0.000 0.819 181 A HN 0.483 nan 8.150 nan 0.000 0.442 182 E N -0.783 119.363 120.200 -0.089 0.000 2.216 182 E HA -0.114 4.236 4.350 0.000 0.000 0.192 182 E C 1.236 177.789 176.600 -0.079 0.000 0.988 182 E CA 0.889 57.241 56.400 -0.080 0.000 0.834 182 E CB -0.091 29.559 29.700 -0.084 0.000 0.772 182 E HN 0.580 nan 8.360 nan 0.000 0.479 183 N N 0.577 119.230 118.700 -0.079 0.000 2.336 183 N HA 0.003 4.743 4.740 0.000 0.000 0.189 183 N C -0.881 174.599 175.510 -0.049 0.000 1.113 183 N CA 0.134 53.148 53.050 -0.060 0.000 0.858 183 N CB 0.442 38.900 38.487 -0.048 0.000 0.970 183 N HN -0.037 nan 8.380 nan 0.000 0.471 184 N N 0.778 119.445 118.700 -0.054 0.000 2.540 184 N HA 0.089 4.829 4.740 0.000 0.000 0.275 184 N C -1.203 174.296 175.510 -0.018 0.000 1.053 184 N CA -0.441 52.597 53.050 -0.020 0.000 0.876 184 N CB 1.786 40.292 38.487 0.031 0.000 1.284 184 N HN 0.158 nan 8.380 nan 0.000 0.518 185 R N 0.694 121.175 120.500 -0.032 0.000 2.502 185 R HA 0.109 4.449 4.340 0.000 0.000 0.292 185 R C 1.125 177.427 176.300 0.004 0.000 0.998 185 R CA 1.628 57.712 56.100 -0.026 0.000 1.056 185 R CB -0.029 30.242 30.300 -0.049 0.000 0.939 185 R HN 0.833 nan 8.270 nan 0.000 0.411 186 G N 2.157 110.967 108.800 0.017 0.000 2.205 186 G HA2 -0.347 3.613 3.960 0.000 0.000 0.261 186 G HA3 -0.347 3.613 3.960 0.000 0.000 0.261 186 G C 0.169 175.114 174.900 0.074 0.000 0.980 186 G CA 0.138 45.266 45.100 0.046 0.000 0.632 186 G HN 0.954 nan 8.290 nan 0.000 0.533 187 A N 0.333 123.192 122.820 0.064 0.000 2.511 187 A HA 0.611 4.931 4.320 0.000 0.000 0.242 187 A C 0.659 178.274 177.584 0.052 0.000 1.069 187 A CA 0.451 52.546 52.037 0.097 0.000 0.763 187 A CB 0.263 19.285 19.000 0.036 0.000 1.001 187 A HN 0.369 nan 8.150 nan 0.000 0.498 188 R N 2.157 122.701 120.500 0.073 0.000 2.435 188 R HA 0.405 4.745 4.340 0.000 0.000 0.308 188 R C -1.497 174.756 176.300 -0.078 0.000 0.975 188 R CA -0.520 55.550 56.100 -0.051 0.000 0.867 188 R CB 1.383 31.664 30.300 -0.031 0.000 1.171 188 R HN 0.453 nan 8.270 nan 0.000 0.470 189 V N 4.656 124.485 119.914 -0.142 0.000 2.370 189 V HA 0.279 4.399 4.120 0.000 0.000 0.279 189 V C 0.111 176.097 176.094 -0.180 0.000 1.029 189 V CA -0.933 61.300 62.300 -0.112 0.000 0.870 189 V CB 1.511 33.249 31.823 -0.142 0.000 0.984 189 V HN 0.458 nan 8.190 nan 0.000 0.451 190 L N 7.449 128.591 121.223 -0.135 0.000 2.281 190 L HA 0.551 4.891 4.340 0.000 0.000 0.285 190 L C -0.290 176.516 176.870 -0.106 0.000 1.074 190 L CA 0.422 55.172 54.840 -0.150 0.000 0.817 190 L CB 1.260 43.258 42.059 -0.102 0.000 1.168 190 L HN 0.447 nan 8.230 nan 0.000 0.434 191 V N 7.203 127.029 119.914 -0.146 0.000 2.409 191 V HA 0.526 4.646 4.120 0.000 0.000 0.291 191 V C 0.051 176.054 176.094 -0.152 0.000 1.020 191 V CA -0.412 61.798 62.300 -0.151 0.000 0.848 191 V CB 1.395 33.090 31.823 -0.213 0.000 0.990 191 V HN 0.641 nan 8.190 nan 0.000 0.430 192 I N 3.696 124.186 120.570 -0.133 0.000 2.582 192 I HA 0.527 4.697 4.170 0.000 0.000 0.292 192 I C -0.859 175.055 176.117 -0.339 0.000 1.066 192 I CA -0.295 60.914 61.300 -0.153 0.000 1.053 192 I CB 2.289 40.292 38.000 0.006 0.000 1.241 192 I HN 0.508 nan 8.210 nan 0.000 0.421 193 C N 3.534 122.698 119.300 -0.227 0.000 2.340 193 C HA 0.638 5.098 4.460 0.000 0.000 0.323 193 C C 0.107 174.984 174.990 -0.188 0.000 1.260 193 C CA -0.505 58.356 59.018 -0.261 0.000 1.464 193 C CB 1.066 28.768 27.740 -0.063 0.000 2.156 193 C HN 0.753 nan 8.230 nan 0.000 0.476 194 S N 3.243 118.788 115.700 -0.259 0.000 2.647 194 S HA 0.620 5.090 4.470 0.000 0.000 0.300 194 S C -1.158 173.428 174.600 -0.022 0.000 1.129 194 S CA -0.329 57.839 58.200 -0.055 0.000 1.029 194 S CB 0.490 63.744 63.200 0.089 0.000 1.007 194 S HN 0.765 nan 8.310 nan 0.000 0.484 195 E N 2.054 122.253 120.200 -0.002 0.000 2.293 195 E HA 0.519 4.869 4.350 0.000 0.000 0.270 195 E C -0.968 175.651 176.600 0.031 0.000 0.879 195 E CA -0.701 55.695 56.400 -0.007 0.000 0.756 195 E CB 2.089 31.752 29.700 -0.062 0.000 1.208 195 E HN 0.519 nan 8.360 nan 0.000 0.428 196 T N -0.583 113.999 114.554 0.046 0.000 2.993 196 T HA 0.210 4.560 4.350 0.000 0.000 0.312 196 T C 0.521 175.299 174.700 0.130 0.000 1.115 196 T CA -0.398 61.760 62.100 0.097 0.000 1.027 196 T CB 1.085 70.004 68.868 0.085 0.000 1.116 196 T HN 0.465 nan 8.240 nan 0.000 0.464 197 T N 1.548 116.218 114.554 0.194 0.000 3.227 197 T HA 0.189 4.539 4.350 0.000 0.000 0.257 197 T C 2.086 176.969 174.700 0.306 0.000 1.162 197 T CA 0.668 62.927 62.100 0.264 0.000 1.051 197 T CB -0.326 68.743 68.868 0.335 0.000 0.953 197 T HN 0.695 nan 8.240 nan 0.000 0.535 198 A N 0.852 123.832 122.820 0.266 0.000 2.024 198 A HA 0.053 4.373 4.320 0.000 0.000 0.220 198 A C 2.423 180.148 177.584 0.234 0.000 1.164 198 A CA 1.351 53.554 52.037 0.276 0.000 0.643 198 A CB -0.851 18.309 19.000 0.267 0.000 0.806 198 A HN 0.483 nan 8.150 nan 0.000 0.451 199 V N -0.065 119.967 119.914 0.196 0.000 3.052 199 V HA -0.053 4.067 4.120 0.000 0.000 0.254 199 V C 2.319 178.545 176.094 0.220 0.000 1.100 199 V CA 2.371 64.772 62.300 0.169 0.000 1.112 199 V CB -0.152 31.738 31.823 0.112 0.000 0.738 199 V HN 0.816 nan 8.190 nan 0.000 0.469 200 T N -3.416 111.313 114.554 0.293 0.000 2.969 200 T HA 0.184 4.535 4.350 0.000 0.000 0.250 200 T C 0.590 175.565 174.700 0.459 0.000 1.021 200 T CA -0.196 62.144 62.100 0.400 0.000 1.003 200 T CB -0.323 68.800 68.868 0.425 0.000 1.040 200 T HN 0.244 nan 8.240 nan 0.000 0.492 201 F N 4.893 125.020 119.950 0.295 0.000 2.608 201 F HA 0.403 4.930 4.527 0.000 0.000 0.380 201 F C 0.578 176.524 175.800 0.243 0.000 1.083 201 F CA -0.535 57.639 58.000 0.291 0.000 1.266 201 F CB 0.382 39.543 39.000 0.269 0.000 1.076 201 F HN 0.426 nan 8.300 nan 0.000 0.574 202 R N 3.805 124.100 120.500 -0.342 0.000 2.741 202 R HA 0.582 4.922 4.340 0.000 0.000 0.276 202 R C -0.788 175.327 176.300 -0.309 0.000 1.028 202 R CA -0.843 55.166 56.100 -0.152 0.000 0.865 202 R CB 0.240 30.555 30.300 0.026 0.000 1.268 202 R HN 0.835 nan 8.270 nan 0.000 0.475 203 G N 1.175 109.868 108.800 -0.177 0.000 2.594 203 G HA2 0.398 4.358 3.960 0.000 0.000 0.243 203 G HA3 0.398 4.358 3.960 0.000 0.000 0.243 203 G C -2.116 172.617 174.900 -0.279 0.000 1.229 203 G CA -1.072 43.809 45.100 -0.364 0.000 0.843 203 G HN 0.539 nan 8.290 nan 0.000 0.578 204 P HA 0.279 nan 4.420 nan 0.000 0.274 204 P C -0.582 176.384 177.300 -0.557 0.000 1.246 204 P CA -0.243 62.589 63.100 -0.446 0.000 0.795 204 P CB 1.738 33.094 31.700 -0.574 0.000 1.006 205 S N -0.520 114.840 115.700 -0.567 0.000 2.603 205 S HA 0.119 4.589 4.470 0.000 0.000 0.274 205 S C 0.747 175.136 174.600 -0.351 0.000 1.168 205 S CA -0.562 57.237 58.200 -0.669 0.000 0.963 205 S CB 1.163 63.436 63.200 -1.545 0.000 1.078 205 S HN 0.549 nan 8.310 nan 0.000 0.477 206 E N 2.196 122.253 120.200 -0.238 0.000 2.204 206 E HA -0.126 4.224 4.350 0.000 0.000 0.195 206 E C 1.377 177.883 176.600 -0.156 0.000 0.990 206 E CA 1.808 58.124 56.400 -0.140 0.000 0.821 206 E CB -0.019 29.621 29.700 -0.099 0.000 0.750 206 E HN 0.814 nan 8.360 nan 0.000 0.477 207 T N -2.420 112.007 114.554 -0.211 0.000 3.148 207 T HA -0.019 4.331 4.350 0.000 0.000 0.253 207 T C 0.613 175.022 174.700 -0.485 0.000 1.134 207 T CA 0.238 62.173 62.100 -0.274 0.000 1.051 207 T CB 0.049 68.783 68.868 -0.223 0.000 0.959 207 T HN 0.113 nan 8.240 nan 0.000 0.525 208 H N 0.492 119.479 119.070 -0.139 0.000 2.597 208 H HA 0.370 4.926 4.556 0.000 0.000 0.225 208 H C 0.674 175.952 175.328 -0.085 0.000 1.422 208 H CA -0.449 55.559 56.048 -0.067 0.000 1.335 208 H CB 0.333 30.123 29.762 0.048 0.000 1.783 208 H HN 0.228 nan 8.280 nan 0.000 0.513 209 L N -0.074 121.150 121.223 0.001 0.000 2.275 209 L HA -0.084 4.256 4.340 0.000 0.000 0.215 209 L C 2.147 179.051 176.870 0.056 0.000 1.119 209 L CA 1.699 56.552 54.840 0.021 0.000 0.790 209 L CB -0.223 41.843 42.059 0.011 0.000 0.919 209 L HN 0.502 nan 8.230 nan 0.000 0.443 210 D N -1.224 119.218 120.400 0.070 0.000 2.363 210 D HA 0.018 4.658 4.640 0.000 0.000 0.226 210 D C 1.803 178.155 176.300 0.086 0.000 1.020 210 D CA 0.974 55.028 54.000 0.091 0.000 0.892 210 D CB -0.014 40.846 40.800 0.100 0.000 0.900 210 D HN 0.319 nan 8.370 nan 0.000 0.531 211 S N -1.093 114.617 115.700 0.018 0.000 2.603 211 S HA 0.197 4.668 4.470 0.000 0.000 0.232 211 S C 1.429 175.998 174.600 -0.053 0.000 1.016 211 S CA -0.264 57.818 58.200 -0.196 0.000 0.976 211 S CB 0.564 63.562 63.200 -0.336 0.000 0.921 211 S HN 0.375 nan 8.310 nan 0.000 0.516 212 L N 1.867 123.132 121.223 0.070 0.000 2.068 212 L HA 0.155 4.495 4.340 0.000 0.000 0.204 212 L C 2.060 179.067 176.870 0.228 0.000 1.076 212 L CA 1.509 56.439 54.840 0.149 0.000 0.753 212 L CB -0.605 41.560 42.059 0.176 0.000 0.910 212 L HN 0.127 nan 8.230 nan 0.000 0.439 213 V N 0.280 120.293 119.914 0.165 0.000 2.324 213 V HA -0.269 3.851 4.120 0.000 0.000 0.250 213 V C 2.618 178.676 176.094 -0.061 0.000 1.060 213 V CA 1.843 64.191 62.300 0.080 0.000 1.042 213 V CB -1.742 30.114 31.823 0.055 0.000 0.650 213 V HN 0.638 nan 8.190 nan 0.000 0.450 214 G N -0.710 108.037 108.800 -0.088 0.000 2.469 214 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 214 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 214 G C 1.411 175.873 174.900 -0.731 0.000 1.136 214 G CA 0.633 45.182 45.100 -0.918 0.000 0.759 214 G HN 0.502 nan 8.290 nan 0.000 0.562 215 Q N 0.210 119.961 119.800 -0.081 0.000 2.364 215 Q HA 0.084 4.424 4.340 0.000 0.000 0.207 215 Q C 2.563 178.599 176.000 0.060 0.000 0.970 215 Q CA 1.103 56.881 55.803 -0.041 0.000 0.888 215 Q CB -0.233 28.388 28.738 -0.196 0.000 0.951 215 Q HN 0.536 nan 8.270 nan 0.000 0.469 216 A N -0.439 122.414 122.820 0.055 0.000 2.169 216 A HA 0.148 4.469 4.320 0.000 0.000 0.210 216 A C 1.869 179.356 177.584 -0.162 0.000 1.168 216 A CA 0.169 52.164 52.037 -0.070 0.000 0.813 216 A CB 0.139 18.956 19.000 -0.306 0.000 0.861 216 A HN 0.254 nan 8.150 nan 0.000 0.481 217 L N -1.673 119.431 121.223 -0.198 0.000 2.467 217 L HA 0.286 4.626 4.340 0.000 0.000 0.213 217 L C -0.113 176.813 176.870 0.094 0.000 1.053 217 L CA -0.260 54.527 54.840 -0.089 0.000 0.847 217 L CB -0.396 41.630 42.059 -0.054 0.000 1.075 217 L HN 0.147 nan 8.230 nan 0.000 0.479 218 F N 1.835 121.756 119.950 -0.049 0.000 2.538 218 F HA 0.457 4.984 4.527 0.000 0.000 0.371 218 F C 0.996 176.783 175.800 -0.022 0.000 1.087 218 F CA -0.899 57.072 58.000 -0.049 0.000 1.250 218 F CB -0.260 38.694 39.000 -0.078 0.000 1.110 218 F HN -0.144 nan 8.300 nan 0.000 0.570 219 G N 1.810 110.717 108.800 0.178 0.000 2.818 219 G HA2 0.552 4.512 3.960 0.000 0.000 0.286 219 G HA3 0.552 4.512 3.960 0.000 0.000 0.286 219 G C -1.691 173.272 174.900 0.105 0.000 1.364 219 G CA -0.830 44.341 45.100 0.118 0.000 0.938 219 G HN 0.365 nan 8.290 nan 0.000 0.490 220 D N -1.002 119.482 120.400 0.139 0.000 2.198 220 D HA 0.724 5.364 4.640 0.000 0.000 0.247 220 D C 0.411 176.771 176.300 0.101 0.000 1.010 220 D CA 0.334 54.410 54.000 0.127 0.000 0.880 220 D CB 1.809 42.719 40.800 0.183 0.000 1.209 220 D HN 0.831 nan 8.370 nan 0.000 0.451 221 G N -1.047 107.790 108.800 0.062 0.000 2.355 221 G HA2 0.618 4.578 3.960 0.000 0.000 0.296 221 G HA3 0.618 4.578 3.960 0.000 0.000 0.296 221 G C -1.953 173.018 174.900 0.118 0.000 1.507 221 G CA -0.372 44.774 45.100 0.076 0.000 0.823 221 G HN 0.583 nan 8.290 nan 0.000 0.569 222 A N -0.179 122.772 122.820 0.219 0.000 2.449 222 A HA 0.978 5.298 4.320 0.000 0.000 0.302 222 A C -0.012 177.678 177.584 0.177 0.000 1.048 222 A CA 0.191 52.321 52.037 0.155 0.000 0.708 222 A CB 1.749 20.804 19.000 0.092 0.000 1.274 222 A HN 2.248 nan 8.150 nan 0.000 0.410 223 S N 0.243 116.013 115.700 0.117 0.000 2.568 223 S HA 0.938 5.408 4.470 0.000 0.000 0.293 223 S C -0.443 174.130 174.600 -0.045 0.000 1.089 223 S CA -0.148 58.064 58.200 0.019 0.000 0.945 223 S CB 1.930 65.248 63.200 0.196 0.000 1.077 223 S HN 2.298 nan 8.310 nan 0.000 0.485 224 A N 1.346 124.096 122.820 -0.117 0.000 2.488 224 A HA 0.780 5.100 4.320 0.000 0.000 0.298 224 A C -1.579 175.897 177.584 -0.181 0.000 1.044 224 A CA -0.701 51.257 52.037 -0.132 0.000 0.693 224 A CB 0.881 19.829 19.000 -0.085 0.000 1.272 224 A HN 0.751 nan 8.150 nan 0.000 0.402 225 L N 2.061 123.152 121.223 -0.220 0.000 2.350 225 L HA 0.659 5.000 4.340 0.000 0.000 0.260 225 L C -0.642 176.079 176.870 -0.248 0.000 1.015 225 L CA -0.476 54.225 54.840 -0.231 0.000 0.821 225 L CB 1.820 43.708 42.059 -0.285 0.000 1.370 225 L HN 0.538 nan 8.230 nan 0.000 0.416 226 I N 2.197 122.596 120.570 -0.285 0.000 2.362 226 I HA 0.494 4.664 4.170 0.000 0.000 0.289 226 I C -0.644 175.278 176.117 -0.324 0.000 0.994 226 I CA -0.465 60.575 61.300 -0.432 0.000 1.158 226 I CB 1.808 39.342 38.000 -0.777 0.000 1.315 226 I HN 0.199 nan 8.210 nan 0.000 0.451 227 V N 5.270 125.019 119.914 -0.274 0.000 2.495 227 V HA 0.934 5.054 4.120 0.000 0.000 0.298 227 V C 0.288 176.288 176.094 -0.156 0.000 1.031 227 V CA -0.419 61.775 62.300 -0.177 0.000 0.871 227 V CB 1.912 33.648 31.823 -0.145 0.000 0.988 227 V HN 0.952 nan 8.190 nan 0.000 0.432 228 G N 2.430 111.175 108.800 -0.090 0.000 2.703 228 G HA2 0.733 4.693 3.960 0.000 0.000 0.294 228 G HA3 0.733 4.693 3.960 0.000 0.000 0.294 228 G C -1.121 173.778 174.900 -0.002 0.000 1.451 228 G CA -0.047 45.025 45.100 -0.048 0.000 0.869 228 G HN 1.025 nan 8.290 nan 0.000 0.516 229 A N 0.657 123.479 122.820 0.003 0.000 2.282 229 A HA 0.741 5.061 4.320 0.000 0.000 0.319 229 A C 0.082 177.684 177.584 0.031 0.000 1.121 229 A CA -0.001 52.049 52.037 0.021 0.000 0.836 229 A CB 0.356 19.354 19.000 -0.004 0.000 1.146 229 A HN 1.193 nan 8.150 nan 0.000 0.494 230 D N -0.097 120.326 120.400 0.038 0.000 2.828 230 D HA -0.099 4.541 4.640 0.000 0.000 0.241 230 D C -2.209 174.120 176.300 0.048 0.000 1.142 230 D CA 0.933 54.955 54.000 0.037 0.000 0.755 230 D CB -1.770 39.042 40.800 0.021 0.000 1.014 230 D HN 0.498 nan 8.370 nan 0.000 0.420 231 P HA 0.092 nan 4.420 nan 0.000 0.268 231 P C 0.773 178.104 177.300 0.052 0.000 1.205 231 P CA -0.247 62.895 63.100 0.070 0.000 0.771 231 P CB 0.748 32.486 31.700 0.064 0.000 0.858 232 I N 4.984 125.586 120.570 0.055 0.000 2.581 232 I HA 0.044 4.214 4.170 0.000 0.000 0.285 232 I C -1.810 174.316 176.117 0.015 0.000 1.129 232 I CA -1.825 59.492 61.300 0.027 0.000 1.397 232 I CB -0.299 37.710 38.000 0.015 0.000 1.399 232 I HN 0.145 nan 8.210 nan 0.000 0.537 233 P HA -0.032 nan 4.420 nan 0.000 0.264 233 P C 0.484 177.780 177.300 -0.007 0.000 1.183 233 P CA 0.766 63.867 63.100 0.002 0.000 0.763 233 P CB 0.446 32.147 31.700 0.001 0.000 0.807 234 Q N -0.169 119.626 119.800 -0.009 0.000 2.393 234 Q HA -0.274 4.066 4.340 0.000 0.000 0.235 234 Q C 0.721 176.706 176.000 -0.024 0.000 0.823 234 Q CA 2.189 57.982 55.803 -0.016 0.000 1.284 234 Q CB -2.933 25.794 28.738 -0.017 0.000 1.669 234 Q HN 0.317 nan 8.270 nan 0.000 0.597 235 V N -1.293 118.608 119.914 -0.022 0.000 3.054 235 V HA 0.218 4.338 4.120 0.000 0.000 0.227 235 V C 0.948 177.021 176.094 -0.035 0.000 1.252 235 V CA 0.812 63.087 62.300 -0.042 0.000 1.279 235 V CB 0.849 32.642 31.823 -0.051 0.000 1.118 235 V HN 0.711 nan 8.190 nan 0.000 0.504 236 E N 0.593 120.796 120.200 0.005 0.000 2.250 236 E HA 0.653 5.003 4.350 0.000 0.000 0.269 236 E C -0.385 176.246 176.600 0.051 0.000 1.018 236 E CA -0.224 56.215 56.400 0.065 0.000 0.873 236 E CB 1.303 31.095 29.700 0.153 0.000 1.134 236 E HN 0.339 nan 8.360 nan 0.000 0.403 237 K N 0.529 120.968 120.400 0.065 0.000 2.541 237 K HA 0.657 4.977 4.320 0.000 0.000 0.250 237 K C -0.841 175.764 176.600 0.008 0.000 0.950 237 K CA -0.506 55.792 56.287 0.019 0.000 0.805 237 K CB 1.646 34.143 32.500 -0.004 0.000 1.166 237 K HN 0.598 nan 8.250 nan 0.000 0.430 238 A N 0.467 123.278 122.820 -0.016 0.000 2.316 238 A HA 0.580 4.900 4.320 0.000 0.000 0.284 238 A C 1.284 178.789 177.584 -0.132 0.000 1.115 238 A CA 0.078 52.092 52.037 -0.039 0.000 0.812 238 A CB -0.063 18.928 19.000 -0.015 0.000 1.064 238 A HN 1.712 nan 8.150 nan 0.000 0.489 239 C N -0.967 118.213 119.300 -0.200 0.000 3.097 239 C HA 0.727 5.187 4.460 0.000 0.000 0.335 239 C C 0.015 174.456 174.990 -0.914 0.000 1.283 239 C CA -0.548 58.156 59.018 -0.523 0.000 1.778 239 C CB -1.497 25.937 27.740 -0.510 0.000 2.365 239 C HN 0.536 nan 8.230 nan 0.000 0.627 240 F N 0.740 120.670 119.950 -0.032 0.000 2.654 240 F HA 0.535 5.062 4.527 0.000 0.000 0.308 240 F C -0.555 175.234 175.800 -0.018 0.000 1.108 240 F CA -0.586 57.406 58.000 -0.014 0.000 0.957 240 F CB 1.132 40.141 39.000 0.016 0.000 1.309 240 F HN -0.025 nan 8.300 nan 0.000 0.446 241 E N 2.130 122.434 120.200 0.174 0.000 2.212 241 E HA 0.564 4.914 4.350 0.000 0.000 0.268 241 E C -1.103 175.512 176.600 0.025 0.000 0.902 241 E CA -0.768 55.666 56.400 0.057 0.000 0.779 241 E CB 2.776 32.431 29.700 -0.074 0.000 1.172 241 E HN 0.424 nan 8.360 nan 0.000 0.409 242 I N 3.422 124.023 120.570 0.052 0.000 2.287 242 I HA 0.049 4.219 4.170 0.000 0.000 0.290 242 I C 0.996 177.167 176.117 0.090 0.000 1.069 242 I CA -0.195 61.128 61.300 0.037 0.000 1.237 242 I CB 0.701 38.722 38.000 0.035 0.000 1.418 242 I HN 0.409 nan 8.210 nan 0.000 0.481 243 V N 5.655 125.563 119.914 -0.011 0.000 2.331 243 V HA -0.016 4.104 4.120 0.000 0.000 0.242 243 V C 0.198 176.500 176.094 0.346 0.000 1.034 243 V CA 0.911 63.234 62.300 0.040 0.000 1.027 243 V CB -0.169 31.526 31.823 -0.213 0.000 0.667 243 V HN 0.816 nan 8.190 nan 0.000 0.457 244 W N -0.300 121.005 121.300 0.008 0.000 3.296 244 W HA 0.537 5.197 4.660 0.000 0.000 0.314 244 W C -0.817 175.653 176.519 -0.082 0.000 1.238 244 W CA -0.038 57.313 57.345 0.010 0.000 1.193 244 W CB 1.624 31.119 29.460 0.057 0.000 1.383 244 W HN 0.051 nan 8.180 nan 0.000 0.545 245 T N 1.460 115.633 114.554 -0.634 0.000 2.883 245 T HA 0.925 5.276 4.350 0.000 0.000 0.296 245 T C -0.978 173.035 174.700 -1.144 0.000 1.117 245 T CA -0.435 61.282 62.100 -0.639 0.000 1.006 245 T CB 1.657 70.314 68.868 -0.351 0.000 1.191 245 T HN 1.342 nan 8.240 nan 0.000 0.508 246 A N 0.829 123.247 122.820 -0.671 0.000 2.612 246 A HA 0.815 5.135 4.320 0.000 0.000 0.293 246 A C -1.448 175.999 177.584 -0.229 0.000 1.075 246 A CA -0.830 50.903 52.037 -0.506 0.000 0.680 246 A CB 2.008 20.759 19.000 -0.414 0.000 1.279 246 A HN 1.007 nan 8.150 nan 0.000 0.411 247 Q N 0.315 120.012 119.800 -0.170 0.000 2.315 247 Q HA 0.682 5.022 4.340 0.000 0.000 0.273 247 Q C -1.426 174.515 176.000 -0.099 0.000 1.053 247 Q CA -0.310 55.412 55.803 -0.135 0.000 0.817 247 Q CB 2.419 31.059 28.738 -0.163 0.000 1.326 247 Q HN 0.941 nan 8.270 nan 0.000 0.423 248 T N 1.191 115.697 114.554 -0.081 0.000 2.843 248 T HA 0.606 4.957 4.350 0.000 0.000 0.302 248 T C -1.677 172.982 174.700 -0.067 0.000 1.232 248 T CA -0.342 61.727 62.100 -0.052 0.000 1.009 248 T CB 1.739 70.609 68.868 0.003 0.000 1.254 248 T HN 0.328 nan 8.240 nan 0.000 0.504 249 V N 2.928 122.812 119.914 -0.049 0.000 2.495 249 V HA 0.512 4.633 4.120 0.000 0.000 0.298 249 V C 0.047 176.132 176.094 -0.016 0.000 1.031 249 V CA -0.764 61.510 62.300 -0.045 0.000 0.871 249 V CB 1.832 33.627 31.823 -0.046 0.000 0.988 249 V HN 0.786 nan 8.190 nan 0.000 0.432 250 V N 7.267 127.175 119.914 -0.009 0.000 2.555 250 V HA 0.187 4.307 4.120 0.000 0.000 0.286 250 V C -2.046 174.048 176.094 -0.000 0.000 1.044 250 V CA -1.437 60.862 62.300 -0.003 0.000 1.026 250 V CB 1.029 32.849 31.823 -0.007 0.000 0.981 250 V HN 0.778 nan 8.190 nan 0.000 0.480 251 P HA 0.013 nan 4.420 nan 0.000 0.263 251 P C 0.067 177.370 177.300 0.006 0.000 1.175 251 P CA 0.280 63.383 63.100 0.004 0.000 0.761 251 P CB -0.033 31.671 31.700 0.005 0.000 0.794 252 N N 0.558 119.262 118.700 0.008 0.000 2.689 252 N HA -0.189 4.551 4.740 0.000 0.000 0.263 252 N C -0.280 175.239 175.510 0.014 0.000 0.987 252 N CA 1.347 54.404 53.050 0.011 0.000 0.782 252 N CB -1.633 36.861 38.487 0.010 0.000 0.903 252 N HN 0.417 nan 8.380 nan 0.000 0.547 253 S N -3.116 112.595 115.700 0.017 0.000 3.031 253 S HA 0.421 4.891 4.470 0.000 0.000 0.253 253 S C 1.343 175.964 174.600 0.035 0.000 0.996 253 S CA 0.108 58.322 58.200 0.023 0.000 1.098 253 S CB 0.406 63.616 63.200 0.017 0.000 1.042 253 S HN 0.454 nan 8.310 nan 0.000 0.593 254 E N 2.213 122.433 120.200 0.033 0.000 2.070 254 E HA -0.036 4.314 4.350 0.000 0.000 0.197 254 E C 1.811 178.445 176.600 0.056 0.000 1.004 254 E CA 1.676 58.101 56.400 0.042 0.000 0.805 254 E CB -1.569 28.151 29.700 0.034 0.000 0.744 254 E HN 0.788 nan 8.360 nan 0.000 0.451 255 G N -0.793 108.040 108.800 0.055 0.000 2.920 255 G HA2 0.306 4.266 3.960 0.000 0.000 0.208 255 G HA3 0.306 4.266 3.960 0.000 0.000 0.208 255 G C 1.656 176.603 174.900 0.079 0.000 1.159 255 G CA 1.061 46.201 45.100 0.067 0.000 0.784 255 G HN 0.779 nan 8.290 nan 0.000 0.535 256 A N 0.384 123.248 122.820 0.074 0.000 1.902 256 A HA 0.275 4.595 4.320 0.000 0.000 0.217 256 A C 0.957 178.609 177.584 0.113 0.000 1.181 256 A CA 0.687 52.772 52.037 0.080 0.000 0.623 256 A CB -0.037 18.999 19.000 0.060 0.000 0.818 256 A HN 0.342 nan 8.150 nan 0.000 0.443 257 I N -1.637 119.008 120.570 0.125 0.000 2.512 257 I HA 0.593 4.763 4.170 0.000 0.000 0.287 257 I C 0.005 176.215 176.117 0.154 0.000 1.069 257 I CA -0.355 61.041 61.300 0.161 0.000 1.056 257 I CB 2.156 40.255 38.000 0.165 0.000 1.229 257 I HN 0.246 nan 8.210 nan 0.000 0.429 258 G N 3.211 112.118 108.800 0.179 0.000 2.623 258 G HA2 0.784 4.744 3.960 0.000 0.000 0.290 258 G HA3 0.784 4.744 3.960 0.000 0.000 0.290 258 G C -1.533 173.480 174.900 0.189 0.000 1.437 258 G CA -0.589 44.603 45.100 0.154 0.000 0.798 258 G HN 0.831 nan 8.290 nan 0.000 0.488 259 G N -0.791 108.096 108.800 0.146 0.000 2.692 259 G HA2 0.694 4.654 3.960 0.000 0.000 0.291 259 G HA3 0.694 4.654 3.960 0.000 0.000 0.291 259 G C -1.662 173.296 174.900 0.097 0.000 1.423 259 G CA -0.767 44.428 45.100 0.159 0.000 0.843 259 G HN 0.555 nan 8.290 nan 0.000 0.486 260 K N 0.167 120.615 120.400 0.079 0.000 2.482 260 K HA 0.518 4.838 4.320 0.000 0.000 0.251 260 K C -1.148 175.473 176.600 0.035 0.000 0.936 260 K CA -0.787 55.526 56.287 0.044 0.000 0.791 260 K CB 3.192 35.704 32.500 0.020 0.000 1.213 260 K HN 0.256 nan 8.250 nan 0.000 0.428 261 V N 4.726 124.657 119.914 0.029 0.000 2.368 261 V HA 0.357 4.477 4.120 0.000 0.000 0.266 261 V C 0.138 176.235 176.094 0.005 0.000 1.045 261 V CA -0.361 61.952 62.300 0.021 0.000 0.899 261 V CB 0.340 32.176 31.823 0.022 0.000 1.006 261 V HN 0.640 nan 8.190 nan 0.000 0.470 262 R N 2.908 123.404 120.500 -0.007 0.000 2.947 262 R HA 0.450 4.790 4.340 0.000 0.000 0.253 262 R C 0.898 177.183 176.300 -0.024 0.000 1.208 262 R CA -0.863 55.225 56.100 -0.021 0.000 1.012 262 R CB 0.798 31.075 30.300 -0.039 0.000 1.267 262 R HN 0.570 nan 8.270 nan 0.000 0.473 263 E N 0.630 120.812 120.200 -0.030 0.000 2.265 263 E HA -0.118 4.232 4.350 0.000 0.000 0.196 263 E C 1.342 177.921 176.600 -0.035 0.000 0.996 263 E CA 1.441 57.824 56.400 -0.027 0.000 0.832 263 E CB 0.090 29.774 29.700 -0.027 0.000 0.756 263 E HN 0.350 nan 8.360 nan 0.000 0.491 264 V N -2.947 116.931 119.914 -0.060 0.000 3.577 264 V HA 0.401 4.521 4.120 0.000 0.000 0.294 264 V C 0.761 176.823 176.094 -0.053 0.000 1.317 264 V CA 0.208 62.460 62.300 -0.079 0.000 1.169 264 V CB -0.697 31.029 31.823 -0.161 0.000 1.011 264 V HN 0.251 nan 8.190 nan 0.000 0.426 265 G N 0.592 109.378 108.800 -0.022 0.000 2.548 265 G HA2 -0.069 3.891 3.960 0.000 0.000 0.208 265 G HA3 -0.069 3.891 3.960 0.000 0.000 0.208 265 G C -0.924 173.987 174.900 0.019 0.000 1.308 265 G CA -0.293 44.815 45.100 0.014 0.000 0.924 265 G HN 0.930 nan 8.290 nan 0.000 0.540 266 L N 1.770 123.032 121.223 0.065 0.000 2.278 266 L HA 0.666 5.006 4.340 0.000 0.000 0.287 266 L C 1.246 178.194 176.870 0.131 0.000 1.072 266 L CA 0.645 55.541 54.840 0.094 0.000 0.819 266 L CB 0.534 42.667 42.059 0.124 0.000 1.176 266 L HN 1.242 nan 8.230 nan 0.000 0.435 267 T N 2.230 116.824 114.554 0.068 0.000 2.943 267 T HA 0.768 5.118 4.350 0.000 0.000 0.284 267 T C -0.330 174.458 174.700 0.146 0.000 1.015 267 T CA -0.577 61.524 62.100 0.002 0.000 1.042 267 T CB 1.331 70.102 68.868 -0.162 0.000 1.055 267 T HN 0.492 nan 8.240 nan 0.000 0.500 268 F N -0.881 119.116 119.950 0.078 0.000 2.643 268 F HA 0.760 5.287 4.527 0.000 0.000 0.314 268 F C -1.216 174.665 175.800 0.134 0.000 1.096 268 F CA -1.339 56.735 58.000 0.124 0.000 0.953 268 F CB 1.785 40.910 39.000 0.208 0.000 1.345 268 F HN 0.847 nan 8.300 nan 0.000 0.468 269 Q N 1.952 121.965 119.800 0.356 0.000 2.315 269 Q HA 0.749 5.089 4.340 0.000 0.000 0.273 269 Q C -2.271 173.927 176.000 0.331 0.000 1.053 269 Q CA -1.042 54.911 55.803 0.250 0.000 0.817 269 Q CB 3.023 31.852 28.738 0.151 0.000 1.326 269 Q HN 0.896 nan 8.270 nan 0.000 0.423 270 L N 2.218 123.617 121.223 0.293 0.000 2.404 270 L HA 0.551 4.891 4.340 0.000 0.000 0.272 270 L C -0.626 176.339 176.870 0.159 0.000 0.980 270 L CA -1.142 53.845 54.840 0.245 0.000 0.836 270 L CB 1.758 43.987 42.059 0.285 0.000 1.238 270 L HN 0.505 nan 8.230 nan 0.000 0.408 271 K N 1.418 121.891 120.400 0.122 0.000 2.144 271 K HA 0.294 4.614 4.320 0.000 0.000 0.270 271 K C 1.111 177.751 176.600 0.066 0.000 1.005 271 K CA -0.232 56.105 56.287 0.084 0.000 0.932 271 K CB 1.617 34.158 32.500 0.068 0.000 1.021 271 K HN 0.745 nan 8.250 nan 0.000 0.462 272 G N 0.911 109.741 108.800 0.049 0.000 2.509 272 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 272 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 272 G C 1.161 176.073 174.900 0.019 0.000 1.124 272 G CA 0.880 46.001 45.100 0.034 0.000 0.776 272 G HN 0.590 nan 8.290 nan 0.000 0.547 273 A N 0.063 122.895 122.820 0.019 0.000 2.167 273 A HA 0.292 4.612 4.320 0.000 0.000 0.214 273 A C 2.412 179.992 177.584 -0.007 0.000 1.151 273 A CA 0.938 52.978 52.037 0.005 0.000 0.735 273 A CB -0.158 18.847 19.000 0.009 0.000 0.802 273 A HN 0.188 nan 8.150 nan 0.000 0.467 274 V N 0.869 120.784 119.914 0.002 0.000 2.250 274 V HA -0.235 3.885 4.120 0.000 0.000 0.250 274 V C 0.019 176.069 176.094 -0.072 0.000 1.060 274 V CA 2.799 65.088 62.300 -0.019 0.000 1.030 274 V CB -1.532 30.301 31.823 0.016 0.000 0.643 274 V HN 0.391 nan 8.190 nan 0.000 0.445 275 P HA -0.119 nan 4.420 nan 0.000 0.215 275 P C 1.134 178.375 177.300 -0.098 0.000 1.157 275 P CA 1.600 64.645 63.100 -0.092 0.000 0.868 275 P CB -0.066 31.600 31.700 -0.056 0.000 0.788 276 D N -0.967 119.394 120.400 -0.064 0.000 2.097 276 D HA -0.097 4.543 4.640 0.000 0.000 0.197 276 D C 2.029 178.290 176.300 -0.065 0.000 0.984 276 D CA 0.992 54.959 54.000 -0.055 0.000 0.826 276 D CB -0.860 39.921 40.800 -0.032 0.000 0.973 276 D HN 0.133 nan 8.370 nan 0.000 0.460 277 L N 0.372 121.556 121.223 -0.065 0.000 2.042 277 L HA -0.147 4.193 4.340 0.000 0.000 0.210 277 L C 2.511 179.318 176.870 -0.105 0.000 1.076 277 L CA 0.815 55.616 54.840 -0.064 0.000 0.749 277 L CB -0.317 41.714 42.059 -0.047 0.000 0.893 277 L HN 0.044 nan 8.230 nan 0.000 0.432 278 I N -0.362 120.102 120.570 -0.178 0.000 2.163 278 I HA -0.280 3.890 4.170 0.000 0.000 0.240 278 I C 2.798 178.779 176.117 -0.227 0.000 1.081 278 I CA 1.660 62.784 61.300 -0.294 0.000 1.353 278 I CB -0.368 37.289 38.000 -0.572 0.000 1.054 278 I HN 0.354 nan 8.210 nan 0.000 0.407 279 S N 1.357 116.949 115.700 -0.180 0.000 2.419 279 S HA -0.102 4.368 4.470 0.000 0.000 0.233 279 S C 2.054 176.612 174.600 -0.070 0.000 1.016 279 S CA 0.870 58.998 58.200 -0.120 0.000 0.974 279 S CB -0.483 62.663 63.200 -0.091 0.000 0.786 279 S HN 0.410 nan 8.310 nan 0.000 0.492 280 A N 1.608 124.392 122.820 -0.060 0.000 2.206 280 A HA 0.180 4.500 4.320 0.000 0.000 0.211 280 A C 1.850 179.423 177.584 -0.018 0.000 1.158 280 A CA 0.669 52.689 52.037 -0.028 0.000 0.761 280 A CB -0.288 18.698 19.000 -0.023 0.000 0.801 280 A HN 0.626 nan 8.150 nan 0.000 0.473 281 N N -1.394 117.284 118.700 -0.036 0.000 2.166 281 N HA 0.072 4.812 4.740 0.000 0.000 0.213 281 N C 1.066 176.568 175.510 -0.014 0.000 1.222 281 N CA 0.074 53.116 53.050 -0.014 0.000 0.900 281 N CB 0.406 38.883 38.487 -0.016 0.000 1.055 281 N HN 0.376 nan 8.380 nan 0.000 0.515 282 I N 3.098 123.633 120.570 -0.058 0.000 2.315 282 I HA -0.199 3.971 4.170 0.000 0.000 0.248 282 I C 2.492 178.598 176.117 -0.017 0.000 1.117 282 I CA 1.663 62.906 61.300 -0.096 0.000 1.404 282 I CB -0.272 37.620 38.000 -0.179 0.000 1.071 282 I HN 0.161 nan 8.210 nan 0.000 0.419 283 E N 0.299 120.517 120.200 0.030 0.000 2.077 283 E HA -0.254 4.096 4.350 0.000 0.000 0.193 283 E C 1.916 178.584 176.600 0.114 0.000 0.989 283 E CA 1.743 58.202 56.400 0.098 0.000 0.800 283 E CB -1.163 28.632 29.700 0.159 0.000 0.746 283 E HN 0.617 nan 8.360 nan 0.000 0.452 284 N N 0.010 118.768 118.700 0.096 0.000 2.223 284 N HA -0.104 4.636 4.740 0.000 0.000 0.185 284 N C 2.027 177.605 175.510 0.112 0.000 1.016 284 N CA 1.470 54.583 53.050 0.104 0.000 0.863 284 N CB -0.688 37.848 38.487 0.081 0.000 0.983 284 N HN 0.564 nan 8.380 nan 0.000 0.429 285 C N 0.870 120.244 119.300 0.123 0.000 2.429 285 C HA 0.024 4.484 4.460 0.000 0.000 0.277 285 C C 2.755 177.845 174.990 0.167 0.000 1.262 285 C CA 0.392 59.528 59.018 0.197 0.000 1.733 285 C CB -0.690 27.245 27.740 0.325 0.000 2.010 285 C HN 0.412 nan 8.230 nan 0.000 0.483 286 M N 0.360 120.009 119.600 0.082 0.000 2.132 286 M HA -0.083 4.397 4.480 0.000 0.000 0.263 286 M C 2.240 178.562 176.300 0.037 0.000 1.065 286 M CA 1.492 56.725 55.300 -0.113 0.000 1.122 286 M CB -1.448 30.659 32.600 -0.822 0.000 1.365 286 M HN 0.248 nan 8.290 nan 0.000 0.411 287 V N 0.818 120.829 119.914 0.160 0.000 2.343 287 V HA -0.227 3.893 4.120 0.000 0.000 0.247 287 V C 2.953 179.105 176.094 0.096 0.000 1.051 287 V CA 2.428 64.884 62.300 0.261 0.000 1.036 287 V CB -1.608 30.359 31.823 0.240 0.000 0.654 287 V HN 0.623 nan 8.190 nan 0.000 0.451 288 E N -0.072 120.155 120.200 0.045 0.000 2.153 288 E HA -0.149 4.201 4.350 0.000 0.000 0.194 288 E C 2.131 178.548 176.600 -0.305 0.000 0.988 288 E CA 1.687 58.072 56.400 -0.024 0.000 0.811 288 E CB -0.636 29.125 29.700 0.102 0.000 0.746 288 E HN 0.721 nan 8.360 nan 0.000 0.466 289 A N -1.005 121.564 122.820 -0.417 0.000 1.903 289 A HA 0.367 4.687 4.320 0.000 0.000 0.213 289 A C 1.900 178.850 177.584 -1.057 0.000 1.185 289 A CA 1.210 52.580 52.037 -1.111 0.000 0.628 289 A CB -0.110 18.395 19.000 -0.825 0.000 0.830 289 A HN 0.435 nan 8.150 nan 0.000 0.446 290 F N -0.279 119.553 119.950 -0.198 0.000 2.731 290 F HA 0.138 4.665 4.527 0.000 0.000 0.298 290 F C 2.394 178.196 175.800 0.004 0.000 1.106 290 F CA 0.542 58.563 58.000 0.035 0.000 1.329 290 F CB -0.017 39.116 39.000 0.221 0.000 1.100 290 F HN 0.054 nan 8.300 nan 0.000 0.592 291 S N 0.513 116.249 115.700 0.059 0.000 2.374 291 S HA -0.284 4.186 4.470 0.000 0.000 0.227 291 S C 2.146 176.680 174.600 -0.110 0.000 1.037 291 S CA 1.794 60.005 58.200 0.019 0.000 1.024 291 S CB -0.550 62.644 63.200 -0.010 0.000 0.861 291 S HN 0.617 nan 8.310 nan 0.000 0.456 292 Q N -0.258 119.332 119.800 -0.350 0.000 2.364 292 Q HA -0.040 4.300 4.340 0.000 0.000 0.207 292 Q C 0.711 176.415 176.000 -0.495 0.000 0.970 292 Q CA 1.202 56.703 55.803 -0.504 0.000 0.888 292 Q CB -0.409 27.843 28.738 -0.809 0.000 0.951 292 Q HN 0.549 nan 8.270 nan 0.000 0.469 293 F N 0.503 120.426 119.950 -0.045 0.000 2.664 293 F HA 0.345 4.872 4.527 0.000 0.000 0.303 293 F C 1.207 177.036 175.800 0.049 0.000 1.092 293 F CA 0.359 58.366 58.000 0.011 0.000 1.305 293 F CB 0.362 39.393 39.000 0.052 0.000 1.054 293 F HN 0.133 nan 8.300 nan 0.000 0.565 294 K N 0.753 121.242 120.400 0.148 0.000 3.160 294 K HA -0.239 4.081 4.320 0.000 0.000 0.280 294 K C -0.071 176.601 176.600 0.121 0.000 1.154 294 K CA 1.490 57.840 56.287 0.105 0.000 0.822 294 K CB -3.072 29.476 32.500 0.079 0.000 1.239 294 K HN 0.472 nan 8.250 nan 0.000 0.489 295 I N 0.919 121.610 120.570 0.202 0.000 2.354 295 I HA 0.408 4.578 4.170 0.000 0.000 0.292 295 I C 1.308 177.489 176.117 0.108 0.000 0.989 295 I CA -0.008 61.386 61.300 0.157 0.000 1.188 295 I CB 2.182 40.310 38.000 0.213 0.000 1.342 295 I HN 0.434 nan 8.210 nan 0.000 0.457 296 S N 1.632 117.234 115.700 -0.163 0.000 2.649 296 S HA 0.107 4.577 4.470 0.000 0.000 0.246 296 S C 0.155 174.154 174.600 -1.002 0.000 1.057 296 S CA -0.361 57.509 58.200 -0.549 0.000 1.051 296 S CB 0.248 63.266 63.200 -0.303 0.000 1.018 296 S HN 0.613 nan 8.310 nan 0.000 0.569 297 D N 1.151 121.229 120.400 -0.537 0.000 2.428 297 D HA 0.283 4.923 4.640 0.000 0.000 0.221 297 D C 0.137 176.343 176.300 -0.157 0.000 1.123 297 D CA -0.761 52.992 54.000 -0.412 0.000 0.869 297 D CB 0.246 40.939 40.800 -0.178 0.000 1.032 297 D HN 0.425 nan 8.370 nan 0.000 0.506 298 W N 2.460 123.789 121.300 0.049 0.000 2.468 298 W HA -0.067 4.593 4.660 0.000 0.000 0.262 298 W C 1.544 178.195 176.519 0.219 0.000 1.241 298 W CA -0.598 56.833 57.345 0.143 0.000 1.232 298 W CB 0.082 29.716 29.460 0.291 0.000 1.124 298 W HN 0.323 nan 8.180 nan 0.000 0.597 299 N N 0.666 119.534 118.700 0.279 0.000 2.461 299 N HA -0.029 4.711 4.740 0.000 0.000 0.188 299 N C 0.915 176.527 175.510 0.170 0.000 1.134 299 N CA 0.772 53.947 53.050 0.209 0.000 0.878 299 N CB -0.059 38.487 38.487 0.099 0.000 0.972 299 N HN 0.324 nan 8.380 nan 0.000 0.456 300 K N 0.153 120.633 120.400 0.133 0.000 2.417 300 K HA 0.223 4.543 4.320 0.000 0.000 0.196 300 K C 0.113 176.758 176.600 0.075 0.000 1.023 300 K CA 0.193 56.529 56.287 0.081 0.000 1.122 300 K CB 0.606 33.123 32.500 0.029 0.000 0.850 300 K HN 0.042 nan 8.250 nan 0.000 0.521 301 L N 0.739 122.025 121.223 0.106 0.000 2.319 301 L HA 0.477 4.817 4.340 0.000 0.000 0.267 301 L C -0.150 176.814 176.870 0.156 0.000 1.011 301 L CA -1.576 53.239 54.840 -0.043 0.000 0.818 301 L CB 0.932 42.753 42.059 -0.397 0.000 1.316 301 L HN -0.074 nan 8.230 nan 0.000 0.432 302 F N -1.329 118.642 119.950 0.035 0.000 2.377 302 F HA 0.678 5.205 4.527 0.000 0.000 0.328 302 F C -1.022 174.808 175.800 0.050 0.000 1.094 302 F CA -0.964 57.123 58.000 0.144 0.000 1.093 302 F CB 0.559 39.623 39.000 0.108 0.000 1.214 302 F HN 0.193 nan 8.300 nan 0.000 0.518 303 W N 1.526 122.949 121.300 0.205 0.000 2.761 303 W HA 0.710 5.370 4.660 0.000 0.000 0.340 303 W C -1.613 174.991 176.519 0.142 0.000 1.072 303 W CA -1.065 56.341 57.345 0.102 0.000 1.215 303 W CB 2.232 31.757 29.460 0.108 0.000 1.420 303 W HN 0.397 nan 8.180 nan 0.000 0.519 304 V N 3.768 123.844 119.914 0.270 0.000 2.532 304 V HA 0.452 4.572 4.120 0.000 0.000 0.294 304 V C -0.995 175.229 176.094 0.217 0.000 1.036 304 V CA -0.915 61.501 62.300 0.192 0.000 0.876 304 V CB 1.371 33.228 31.823 0.056 0.000 1.012 304 V HN 0.297 nan 8.190 nan 0.000 0.432 305 V N 3.341 123.412 119.914 0.262 0.000 2.540 305 V HA 0.400 4.520 4.120 0.000 0.000 0.302 305 V C -0.135 176.056 176.094 0.161 0.000 1.035 305 V CA -0.967 61.495 62.300 0.271 0.000 0.873 305 V CB 1.870 33.933 31.823 0.399 0.000 0.992 305 V HN 0.971 nan 8.190 nan 0.000 0.428 306 H N 7.772 126.825 119.070 -0.029 0.000 3.107 306 H HA 0.124 4.680 4.556 0.000 0.000 0.301 306 H C -2.024 173.402 175.328 0.163 0.000 0.981 306 H CA -1.237 54.809 56.048 -0.003 0.000 1.443 306 H CB 1.022 30.721 29.762 -0.105 0.000 1.479 306 H HN 0.385 nan 8.280 nan 0.000 0.564 307 P HA 0.090 nan 4.420 nan 0.000 0.220 307 P C 0.888 177.970 177.300 -0.364 0.000 1.806 307 P CA 0.128 63.082 63.100 -0.244 0.000 0.976 307 P CB 0.027 31.656 31.700 -0.119 0.000 1.952 308 G N 1.082 109.695 108.800 -0.311 0.000 2.450 308 G HA2 0.087 4.047 3.960 0.000 0.000 0.220 308 G HA3 0.087 4.047 3.960 0.000 0.000 0.220 308 G C 0.709 175.637 174.900 0.046 0.000 1.130 308 G CA 0.608 45.688 45.100 -0.032 0.000 0.760 308 G HN 0.656 nan 8.290 nan 0.000 0.557 309 G N -2.320 106.489 108.800 0.016 0.000 2.519 309 G HA2 0.376 4.336 3.960 0.000 0.000 0.292 309 G HA3 0.376 4.336 3.960 0.000 0.000 0.292 309 G C 0.246 175.147 174.900 0.001 0.000 1.507 309 G CA 0.014 45.123 45.100 0.015 0.000 0.806 309 G HN 0.055 nan 8.290 nan 0.000 0.523 310 R N 0.172 120.667 120.500 -0.009 0.000 2.091 310 R HA -0.104 4.237 4.340 0.000 0.000 0.238 310 R C 2.712 179.004 176.300 -0.014 0.000 1.136 310 R CA 2.452 58.545 56.100 -0.013 0.000 0.959 310 R CB -0.396 29.891 30.300 -0.022 0.000 0.856 310 R HN 0.657 nan 8.270 nan 0.000 0.437 311 A N 1.088 123.898 122.820 -0.016 0.000 1.933 311 A HA -0.146 4.174 4.320 0.000 0.000 0.218 311 A C 2.174 179.738 177.584 -0.033 0.000 1.175 311 A CA 1.388 53.412 52.037 -0.023 0.000 0.628 311 A CB -0.467 18.521 19.000 -0.020 0.000 0.814 311 A HN 0.356 nan 8.150 nan 0.000 0.444 312 I N -0.280 120.271 120.570 -0.033 0.000 2.179 312 I HA -0.280 3.891 4.170 0.000 0.000 0.242 312 I C 2.394 178.487 176.117 -0.040 0.000 1.088 312 I CA 1.233 62.494 61.300 -0.065 0.000 1.357 312 I CB -0.401 37.562 38.000 -0.061 0.000 1.051 312 I HN 0.307 nan 8.210 nan 0.000 0.409 313 L N 0.193 121.417 121.223 0.002 0.000 2.017 313 L HA -0.243 4.097 4.340 0.000 0.000 0.208 313 L C 2.227 179.082 176.870 -0.025 0.000 1.073 313 L CA 1.342 56.190 54.840 0.012 0.000 0.745 313 L CB -0.848 41.225 42.059 0.025 0.000 0.894 313 L HN 0.256 nan 8.230 nan 0.000 0.432 314 D N -0.206 120.177 120.400 -0.028 0.000 2.123 314 D HA -0.145 4.495 4.640 0.000 0.000 0.196 314 D C 2.402 178.674 176.300 -0.046 0.000 0.992 314 D CA 0.967 54.945 54.000 -0.036 0.000 0.833 314 D CB -0.158 40.625 40.800 -0.029 0.000 0.954 314 D HN 0.126 nan 8.370 nan 0.000 0.455 315 R N 0.445 120.914 120.500 -0.051 0.000 2.092 315 R HA -0.004 4.336 4.340 0.000 0.000 0.231 315 R C 2.417 178.675 176.300 -0.070 0.000 1.119 315 R CA 0.263 56.328 56.100 -0.058 0.000 0.970 315 R CB -1.009 29.251 30.300 -0.067 0.000 0.864 315 R HN 0.188 nan 8.270 nan 0.000 0.440 316 V N 1.302 121.167 119.914 -0.082 0.000 2.307 316 V HA -0.206 3.914 4.120 0.000 0.000 0.245 316 V C 2.477 178.497 176.094 -0.123 0.000 1.045 316 V CA 1.852 64.095 62.300 -0.095 0.000 1.024 316 V CB -0.460 31.323 31.823 -0.067 0.000 0.651 316 V HN 0.378 nan 8.190 nan 0.000 0.449 317 E N 0.294 120.416 120.200 -0.131 0.000 2.058 317 E HA -0.259 4.091 4.350 0.000 0.000 0.194 317 E C 2.214 178.756 176.600 -0.097 0.000 0.997 317 E CA 1.595 57.901 56.400 -0.156 0.000 0.801 317 E CB -0.221 29.407 29.700 -0.120 0.000 0.746 317 E HN 0.560 nan 8.360 nan 0.000 0.450 318 A N 1.051 123.833 122.820 -0.064 0.000 1.873 318 A HA -0.192 4.128 4.320 0.000 0.000 0.215 318 A C 2.121 179.694 177.584 -0.018 0.000 1.186 318 A CA 1.861 53.876 52.037 -0.037 0.000 0.616 318 A CB -0.476 18.506 19.000 -0.031 0.000 0.823 318 A HN 0.140 nan 8.150 nan 0.000 0.442 319 K N -0.020 120.368 120.400 -0.019 0.000 2.063 319 K HA -0.010 4.311 4.320 0.000 0.000 0.208 319 K C 1.380 178.015 176.600 0.058 0.000 1.048 319 K CA 1.493 57.786 56.287 0.010 0.000 0.928 319 K CB -0.414 32.083 32.500 -0.005 0.000 0.713 319 K HN 0.467 nan 8.250 nan 0.000 0.442 320 L N 0.437 121.692 121.223 0.055 0.000 2.628 320 L HA 0.128 4.468 4.340 0.000 0.000 0.229 320 L C 0.340 177.298 176.870 0.148 0.000 1.137 320 L CA -0.196 54.754 54.840 0.183 0.000 0.909 320 L CB -0.422 41.734 42.059 0.161 0.000 1.137 320 L HN 0.358 nan 8.230 nan 0.000 0.470 321 N N 1.840 120.566 118.700 0.044 0.000 2.714 321 N HA -0.194 4.546 4.740 0.000 0.000 0.253 321 N C -0.377 175.129 175.510 -0.006 0.000 1.024 321 N CA 0.425 53.483 53.050 0.014 0.000 0.726 321 N CB -0.834 37.668 38.487 0.025 0.000 0.908 321 N HN 0.327 nan 8.380 nan 0.000 0.542 322 L N 0.508 121.687 121.223 -0.074 0.000 2.417 322 L HA 0.265 4.605 4.340 0.000 0.000 0.268 322 L C 1.423 178.239 176.870 -0.090 0.000 1.158 322 L CA 0.284 55.043 54.840 -0.135 0.000 0.819 322 L CB 0.366 42.207 42.059 -0.363 0.000 1.112 322 L HN 0.315 nan 8.230 nan 0.000 0.458 323 D N 2.882 123.248 120.400 -0.058 0.000 2.382 323 D HA 0.138 4.778 4.640 0.000 0.000 0.240 323 D C -1.723 174.554 176.300 -0.039 0.000 1.146 323 D CA -1.243 52.740 54.000 -0.028 0.000 0.897 323 D CB 0.037 40.839 40.800 0.002 0.000 1.197 323 D HN 0.475 nan 8.370 nan 0.000 0.432 324 P HA -0.084 nan 4.420 nan 0.000 0.223 324 P C 1.767 179.068 177.300 0.001 0.000 1.144 324 P CA 2.067 65.159 63.100 -0.014 0.000 0.783 324 P CB 0.204 31.901 31.700 -0.004 0.000 0.771 325 T N -4.461 110.101 114.554 0.013 0.000 3.054 325 T HA 0.055 4.405 4.350 0.000 0.000 0.259 325 T C 1.693 176.427 174.700 0.056 0.000 1.092 325 T CA 0.379 62.502 62.100 0.039 0.000 1.121 325 T CB -0.388 68.509 68.868 0.050 0.000 0.912 325 T HN -0.087 nan 8.240 nan 0.000 0.489 326 K N 1.755 122.171 120.400 0.026 0.000 2.063 326 K HA 0.104 4.424 4.320 0.000 0.000 0.208 326 K C 1.849 178.497 176.600 0.081 0.000 1.048 326 K CA 0.981 57.293 56.287 0.042 0.000 0.928 326 K CB -0.657 31.735 32.500 -0.179 0.000 0.713 326 K HN 0.440 nan 8.250 nan 0.000 0.442 327 L N 0.913 122.149 121.223 0.022 0.000 2.653 327 L HA 0.171 4.511 4.340 0.000 0.000 0.231 327 L C 1.821 178.748 176.870 0.095 0.000 1.153 327 L CA -0.246 54.635 54.840 0.069 0.000 0.933 327 L CB -0.195 41.874 42.059 0.016 0.000 1.175 327 L HN 0.031 nan 8.230 nan 0.000 0.473 328 I N 1.105 121.732 120.570 0.096 0.000 2.127 328 I HA -0.214 3.956 4.170 0.000 0.000 0.241 328 I C -0.193 176.012 176.117 0.147 0.000 1.075 328 I CA 1.687 63.052 61.300 0.107 0.000 1.334 328 I CB -1.158 36.896 38.000 0.091 0.000 1.040 328 I HN 0.249 nan 8.210 nan 0.000 0.405 329 P HA -0.122 nan 4.420 nan 0.000 0.216 329 P C 1.669 179.086 177.300 0.196 0.000 1.153 329 P CA 1.549 64.739 63.100 0.151 0.000 0.848 329 P CB -0.086 31.697 31.700 0.138 0.000 0.787 330 T N -0.504 114.156 114.554 0.178 0.000 2.652 330 T HA -0.152 4.198 4.350 0.000 0.000 0.267 330 T C 1.790 176.577 174.700 0.144 0.000 1.039 330 T CA 1.354 63.551 62.100 0.162 0.000 1.153 330 T CB -0.554 68.408 68.868 0.158 0.000 0.863 330 T HN 0.154 nan 8.240 nan 0.000 0.428 331 R N -0.044 120.533 120.500 0.129 0.000 2.115 331 R HA -0.059 4.281 4.340 0.000 0.000 0.230 331 R C 2.477 178.845 176.300 0.114 0.000 1.111 331 R CA 0.951 57.108 56.100 0.095 0.000 0.976 331 R CB -0.369 29.971 30.300 0.068 0.000 0.870 331 R HN 0.496 nan 8.270 nan 0.000 0.445 332 H N 0.644 119.761 119.070 0.078 0.000 2.357 332 H HA -0.046 4.510 4.556 0.000 0.000 0.301 332 H C 1.868 177.271 175.328 0.125 0.000 1.082 332 H CA 1.531 57.631 56.048 0.087 0.000 1.342 332 H CB 0.195 30.018 29.762 0.102 0.000 1.389 332 H HN -0.029 nan 8.280 nan 0.000 0.511 333 V N 1.376 121.511 119.914 0.368 0.000 2.358 333 V HA -0.261 3.859 4.120 0.000 0.000 0.246 333 V C 2.952 179.192 176.094 0.244 0.000 1.047 333 V CA 1.861 64.409 62.300 0.413 0.000 1.035 333 V CB -0.616 31.408 31.823 0.335 0.000 0.658 333 V HN 0.388 nan 8.190 nan 0.000 0.452 334 M N -0.470 119.200 119.600 0.118 0.000 2.159 334 M HA -0.176 4.304 4.480 0.000 0.000 0.263 334 M C 2.366 178.661 176.300 -0.008 0.000 1.063 334 M CA 2.119 57.444 55.300 0.042 0.000 1.110 334 M CB -0.159 32.448 32.600 0.012 0.000 1.374 334 M HN 0.398 nan 8.290 nan 0.000 0.411 335 S N 0.153 115.826 115.700 -0.045 0.000 2.383 335 S HA -0.130 4.340 4.470 0.000 0.000 0.227 335 S C 1.907 176.395 174.600 -0.187 0.000 1.026 335 S CA 1.833 59.962 58.200 -0.119 0.000 0.981 335 S CB -0.218 62.890 63.200 -0.154 0.000 0.818 335 S HN 0.699 nan 8.310 nan 0.000 0.472 336 E N -0.929 119.124 120.200 -0.245 0.000 2.318 336 E HA 0.148 4.498 4.350 0.000 0.000 0.193 336 E C 1.187 177.457 176.600 -0.550 0.000 0.998 336 E CA 0.622 56.757 56.400 -0.441 0.000 0.859 336 E CB -0.491 28.854 29.700 -0.591 0.000 0.812 336 E HN 0.896 nan 8.360 nan 0.000 0.492 337 Y N -1.640 118.652 120.300 -0.012 0.000 2.448 337 Y HA 0.447 4.997 4.550 0.000 0.000 0.257 337 Y C 1.577 177.436 175.900 -0.067 0.000 1.089 337 Y CA -0.141 57.953 58.100 -0.009 0.000 1.245 337 Y CB 1.239 39.638 38.460 -0.103 0.000 1.282 337 Y HN 0.493 nan 8.280 nan 0.000 0.529 338 G N 1.628 110.460 108.800 0.053 0.000 2.645 338 G HA2 -0.324 3.636 3.960 0.000 0.000 0.239 338 G HA3 -0.324 3.636 3.960 0.000 0.000 0.239 338 G C -0.530 174.385 174.900 0.024 0.000 1.331 338 G CA -0.281 44.829 45.100 0.016 0.000 0.890 338 G HN 0.280 nan 8.290 nan 0.000 0.572 339 N N 0.801 119.533 118.700 0.054 0.000 2.482 339 N HA 0.376 5.116 4.740 0.000 0.000 0.242 339 N C 1.184 176.709 175.510 0.026 0.000 1.100 339 N CA -0.142 52.941 53.050 0.055 0.000 0.946 339 N CB -0.132 38.462 38.487 0.180 0.000 1.227 339 N HN 0.470 nan 8.380 nan 0.000 0.508 340 M N 1.845 121.414 119.600 -0.052 0.000 2.631 340 M HA 0.044 4.525 4.480 0.000 0.000 0.241 340 M C 1.018 177.256 176.300 -0.103 0.000 1.255 340 M CA -0.182 55.058 55.300 -0.101 0.000 0.983 340 M CB -0.473 31.989 32.600 -0.231 0.000 1.580 340 M HN 0.617 nan 8.290 nan 0.000 0.464 341 S N 0.889 116.551 115.700 -0.062 0.000 3.949 341 S HA -0.311 4.160 4.470 0.000 0.000 0.626 341 S C 1.482 176.002 174.600 -0.133 0.000 2.168 341 S CA 1.953 60.085 58.200 -0.114 0.000 4.124 341 S CB -1.317 61.735 63.200 -0.247 0.000 0.220 341 S HN 0.736 nan 8.310 nan 0.000 0.750 342 S N 1.698 117.256 115.700 -0.236 0.000 2.402 342 S HA -0.066 4.404 4.470 0.000 0.000 0.233 342 S C 2.047 176.498 174.600 -0.247 0.000 1.030 342 S CA 2.297 60.337 58.200 -0.267 0.000 1.003 342 S CB -1.227 61.815 63.200 -0.262 0.000 0.813 342 S HN 1.719 nan 8.310 nan 0.000 0.477 343 A N 0.665 123.398 122.820 -0.145 0.000 2.015 343 A HA 0.030 4.350 4.320 0.000 0.000 0.219 343 A C 2.451 180.020 177.584 -0.025 0.000 1.163 343 A CA 1.097 53.110 52.037 -0.040 0.000 0.646 343 A CB -1.523 17.526 19.000 0.082 0.000 0.806 343 A HN 0.715 nan 8.150 nan 0.000 0.448 344 C N -0.631 118.614 119.300 -0.091 0.000 2.349 344 C HA -0.211 4.249 4.460 0.000 0.000 0.274 344 C C 2.806 177.808 174.990 0.020 0.000 1.178 344 C CA 1.664 60.650 59.018 -0.054 0.000 1.769 344 C CB -1.596 26.160 27.740 0.027 0.000 2.047 344 C HN 0.711 nan 8.230 nan 0.000 0.448 345 V N -0.596 119.274 119.914 -0.073 0.000 2.568 345 V HA -0.223 3.897 4.120 0.000 0.000 0.253 345 V C 2.214 178.302 176.094 -0.010 0.000 1.072 345 V CA 2.435 64.693 62.300 -0.070 0.000 1.084 345 V CB -1.164 30.573 31.823 -0.143 0.000 0.676 345 V HN 0.606 nan 8.190 nan 0.000 0.469 346 H N -0.715 118.405 119.070 0.084 0.000 2.403 346 H HA 0.131 4.687 4.556 0.000 0.000 0.298 346 H C 2.088 177.455 175.328 0.066 0.000 1.059 346 H CA 1.437 57.508 56.048 0.039 0.000 1.363 346 H CB -0.558 29.204 29.762 0.001 0.000 1.410 346 H HN 0.518 nan 8.280 nan 0.000 0.528 347 F N 0.893 120.855 119.950 0.019 0.000 2.134 347 F HA -0.103 4.424 4.527 0.000 0.000 0.299 347 F C 2.533 178.351 175.800 0.031 0.000 1.097 347 F CA 0.802 58.783 58.000 -0.031 0.000 1.264 347 F CB -0.536 38.371 39.000 -0.155 0.000 1.001 347 F HN 0.039 nan 8.300 nan 0.000 0.479 348 I N -0.740 119.976 120.570 0.243 0.000 2.315 348 I HA -0.296 3.875 4.170 0.000 0.000 0.248 348 I C 2.320 178.514 176.117 0.129 0.000 1.117 348 I CA 1.054 62.462 61.300 0.179 0.000 1.404 348 I CB -0.502 37.588 38.000 0.151 0.000 1.071 348 I HN 0.117 nan 8.210 nan 0.000 0.419 349 L N 0.388 121.668 121.223 0.094 0.000 2.046 349 L HA -0.257 4.083 4.340 0.000 0.000 0.208 349 L C 2.269 179.225 176.870 0.144 0.000 1.077 349 L CA 1.517 56.378 54.840 0.034 0.000 0.747 349 L CB -0.508 41.523 42.059 -0.046 0.000 0.896 349 L HN 0.272 nan 8.230 nan 0.000 0.432 350 D N -0.480 119.984 120.400 0.107 0.000 2.117 350 D HA -0.267 4.373 4.640 0.000 0.000 0.197 350 D C 2.165 178.508 176.300 0.072 0.000 0.987 350 D CA 1.289 55.332 54.000 0.072 0.000 0.829 350 D CB 0.125 40.907 40.800 -0.031 0.000 0.961 350 D HN 0.209 nan 8.370 nan 0.000 0.460 351 Q N -0.651 119.198 119.800 0.082 0.000 2.124 351 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 351 Q C 1.906 177.933 176.000 0.046 0.000 0.977 351 Q CA 1.989 57.824 55.803 0.054 0.000 0.850 351 Q CB -0.277 28.502 28.738 0.067 0.000 0.901 351 Q HN 0.184 nan 8.270 nan 0.000 0.429 352 T N 0.977 115.586 114.554 0.091 0.000 2.674 352 T HA -0.221 4.129 4.350 0.000 0.000 0.265 352 T C 1.638 176.380 174.700 0.070 0.000 1.039 352 T CA 1.811 63.967 62.100 0.093 0.000 1.150 352 T CB -0.292 68.654 68.868 0.130 0.000 0.864 352 T HN 0.553 nan 8.240 nan 0.000 0.427 353 R N 1.487 122.062 120.500 0.125 0.000 2.075 353 R HA 0.043 4.383 4.340 0.000 0.000 0.232 353 R C 2.236 178.512 176.300 -0.040 0.000 1.126 353 R CA 1.307 57.404 56.100 -0.004 0.000 0.963 353 R CB -0.307 29.965 30.300 -0.046 0.000 0.858 353 R HN 0.248 nan 8.270 nan 0.000 0.435 354 K N 0.741 121.135 120.400 -0.010 0.000 2.097 354 K HA -0.031 4.289 4.320 0.000 0.000 0.206 354 K C 2.326 178.911 176.600 -0.025 0.000 1.049 354 K CA 1.421 57.696 56.287 -0.021 0.000 0.933 354 K CB -0.176 32.319 32.500 -0.009 0.000 0.717 354 K HN 0.330 nan 8.250 nan 0.000 0.442 355 A N 1.048 123.855 122.820 -0.022 0.000 1.898 355 A HA -0.128 4.192 4.320 0.000 0.000 0.216 355 A C 2.207 179.775 177.584 -0.025 0.000 1.181 355 A CA 1.677 53.700 52.037 -0.024 0.000 0.620 355 A CB -0.524 18.461 19.000 -0.024 0.000 0.819 355 A HN 0.161 nan 8.150 nan 0.000 0.442 356 S N -0.414 115.265 115.700 -0.035 0.000 2.387 356 S HA -0.177 4.293 4.470 0.000 0.000 0.230 356 S C 1.822 176.390 174.600 -0.053 0.000 1.035 356 S CA 1.615 59.785 58.200 -0.050 0.000 1.014 356 S CB -0.395 62.752 63.200 -0.088 0.000 0.836 356 S HN 0.509 nan 8.310 nan 0.000 0.466 357 L N 1.246 122.435 121.223 -0.057 0.000 2.156 357 L HA 0.062 4.402 4.340 0.000 0.000 0.208 357 L C 1.865 178.714 176.870 -0.035 0.000 1.095 357 L CA 1.614 56.423 54.840 -0.053 0.000 0.770 357 L CB -0.457 41.567 42.059 -0.058 0.000 0.914 357 L HN 0.097 nan 8.230 nan 0.000 0.439 358 Q N -0.819 118.964 119.800 -0.027 0.000 2.402 358 Q HA 0.093 4.433 4.340 0.000 0.000 0.206 358 Q C 1.374 177.366 176.000 -0.013 0.000 0.919 358 Q CA 0.691 56.483 55.803 -0.018 0.000 0.923 358 Q CB -0.159 28.572 28.738 -0.013 0.000 1.048 358 Q HN 0.684 nan 8.270 nan 0.000 0.515 359 N N -0.145 118.546 118.700 -0.015 0.000 2.336 359 N HA 0.104 4.844 4.740 0.000 0.000 0.189 359 N C 0.423 175.927 175.510 -0.009 0.000 1.113 359 N CA 0.329 53.374 53.050 -0.008 0.000 0.858 359 N CB 0.648 39.132 38.487 -0.005 0.000 0.970 359 N HN 0.256 nan 8.380 nan 0.000 0.471 360 G N 1.120 109.910 108.800 -0.016 0.000 2.160 360 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 360 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 360 G C 0.192 175.081 174.900 -0.018 0.000 1.022 360 G CA -0.305 44.786 45.100 -0.016 0.000 0.741 360 G HN 0.337 nan 8.290 nan 0.000 0.508 361 C N 0.553 119.838 119.300 -0.024 0.000 2.656 361 C HA 0.539 4.999 4.460 0.000 0.000 0.391 361 C C 2.371 177.340 174.990 -0.034 0.000 1.300 361 C CA 0.365 59.368 59.018 -0.025 0.000 2.302 361 C CB 1.245 28.966 27.740 -0.031 0.000 2.655 361 C HN 0.961 nan 8.230 nan 0.000 0.656 362 S N 0.156 115.839 115.700 -0.028 0.000 2.489 362 S HA 0.023 4.494 4.470 0.000 0.000 0.228 362 S C 0.560 175.130 174.600 -0.050 0.000 0.995 362 S CA 0.837 59.018 58.200 -0.031 0.000 0.934 362 S CB -0.489 62.701 63.200 -0.017 0.000 0.771 362 S HN 1.000 nan 8.310 nan 0.000 0.522 363 T N -2.036 112.477 114.554 -0.068 0.000 2.841 363 T HA 0.486 4.836 4.350 0.000 0.000 0.296 363 T C 0.712 175.311 174.700 -0.168 0.000 1.166 363 T CA -0.038 61.997 62.100 -0.109 0.000 1.007 363 T CB 1.156 69.972 68.868 -0.087 0.000 1.253 363 T HN 0.103 nan 8.240 nan 0.000 0.511 364 T N -2.147 112.248 114.554 -0.265 0.000 3.163 364 T HA 0.225 4.576 4.350 0.000 0.000 0.260 364 T C 1.336 175.815 174.700 -0.368 0.000 1.156 364 T CA 0.540 62.420 62.100 -0.367 0.000 1.072 364 T CB -0.557 67.907 68.868 -0.673 0.000 0.937 364 T HN 1.052 nan 8.240 nan 0.000 0.528 365 G N 0.085 108.632 108.800 -0.422 0.000 4.486 365 G HA2 0.496 4.456 3.960 0.000 0.000 0.306 365 G HA3 0.496 4.456 3.960 0.000 0.000 0.306 365 G C 0.425 175.157 174.900 -0.280 0.000 1.331 365 G CA 0.088 44.709 45.100 -0.799 0.000 1.113 365 G HN 0.717 nan 8.290 nan 0.000 0.594 366 E N -0.844 119.272 120.200 -0.139 0.000 2.476 366 E HA -0.006 4.344 4.350 0.000 0.000 0.251 366 E C 1.985 178.590 176.600 0.007 0.000 1.130 366 E CA 1.598 57.986 56.400 -0.021 0.000 0.736 366 E CB -2.163 27.570 29.700 0.055 0.000 1.298 366 E HN 2.390 nan 8.360 nan 0.000 0.400 367 G N -2.270 106.516 108.800 -0.023 0.000 2.179 367 G HA2 -0.190 3.770 3.960 0.000 0.000 0.260 367 G HA3 -0.190 3.770 3.960 0.000 0.000 0.260 367 G C 0.554 175.476 174.900 0.037 0.000 0.977 367 G CA 0.576 45.678 45.100 0.002 0.000 0.641 367 G HN 1.413 nan 8.290 nan 0.000 0.533 368 L N -0.221 121.052 121.223 0.083 0.000 2.375 368 L HA 0.573 4.913 4.340 0.000 0.000 0.268 368 L C 1.528 178.505 176.870 0.178 0.000 1.058 368 L CA -0.319 54.611 54.840 0.150 0.000 0.803 368 L CB 1.317 43.523 42.059 0.245 0.000 1.212 368 L HN 0.251 nan 8.230 nan 0.000 0.451 369 E N 1.022 121.310 120.200 0.146 0.000 2.042 369 E HA 0.010 4.360 4.350 0.000 0.000 0.189 369 E C 0.195 176.908 176.600 0.188 0.000 0.974 369 E CA 0.653 57.126 56.400 0.122 0.000 0.806 369 E CB 0.399 30.122 29.700 0.040 0.000 0.769 369 E HN 0.384 nan 8.360 nan 0.000 0.451 370 M N 0.422 120.077 119.600 0.091 0.000 2.478 370 M HA 0.515 4.995 4.480 0.000 0.000 0.327 370 M C 0.305 176.368 176.300 -0.395 0.000 1.187 370 M CA -0.490 54.771 55.300 -0.065 0.000 1.022 370 M CB 1.254 33.790 32.600 -0.107 0.000 1.629 370 M HN 0.173 nan 8.290 nan 0.000 0.461 371 G N 0.022 108.294 108.800 -0.880 0.000 2.684 371 G HA2 0.673 4.633 3.960 0.000 0.000 0.290 371 G HA3 0.673 4.633 3.960 0.000 0.000 0.290 371 G C -2.074 172.265 174.900 -0.936 0.000 1.425 371 G CA -0.557 43.486 45.100 -1.762 0.000 0.822 371 G HN 0.607 nan 8.290 nan 0.000 0.482 372 V N 0.162 119.500 119.914 -0.960 0.000 2.789 372 V HA 0.840 4.960 4.120 0.000 0.000 0.311 372 V C -1.223 174.475 176.094 -0.660 0.000 1.073 372 V CA -0.919 60.944 62.300 -0.728 0.000 0.921 372 V CB 1.729 33.050 31.823 -0.835 0.000 1.009 372 V HN 0.877 nan 8.190 nan 0.000 0.426 373 L N 5.864 126.736 121.223 -0.586 0.000 2.362 373 L HA 0.725 5.065 4.340 0.000 0.000 0.275 373 L C -1.829 174.727 176.870 -0.524 0.000 0.998 373 L CA -0.309 54.300 54.840 -0.386 0.000 0.820 373 L CB 1.695 43.601 42.059 -0.254 0.000 1.270 373 L HN 0.640 nan 8.230 nan 0.000 0.415 374 F N 2.569 122.403 119.950 -0.193 0.000 2.520 374 F HA 0.738 5.265 4.527 0.000 0.000 0.322 374 F C 0.652 176.125 175.800 -0.544 0.000 1.103 374 F CA -0.622 57.169 58.000 -0.347 0.000 0.926 374 F CB 2.280 41.050 39.000 -0.383 0.000 1.154 374 F HN 0.449 nan 8.300 nan 0.000 0.453 375 G N 2.717 111.346 108.800 -0.285 0.000 2.461 375 G HA2 0.667 4.627 3.960 0.000 0.000 0.323 375 G HA3 0.667 4.627 3.960 0.000 0.000 0.323 375 G C -1.888 172.858 174.900 -0.255 0.000 1.229 375 G CA -0.385 44.547 45.100 -0.280 0.000 0.941 375 G HN 0.282 nan 8.290 nan 0.000 0.477 376 F N 0.541 120.580 119.950 0.148 0.000 2.551 376 F HA 0.885 5.412 4.527 0.000 0.000 0.316 376 F C 0.658 176.557 175.800 0.166 0.000 1.089 376 F CA -0.736 57.366 58.000 0.170 0.000 0.915 376 F CB 2.548 41.669 39.000 0.201 0.000 1.186 376 F HN 0.868 nan 8.300 nan 0.000 0.456 377 G N 0.913 109.990 108.800 0.462 0.000 2.427 377 G HA2 0.479 4.439 3.960 0.000 0.000 0.306 377 G HA3 0.479 4.439 3.960 0.000 0.000 0.306 377 G C -3.387 171.745 174.900 0.387 0.000 1.280 377 G CA -1.194 44.156 45.100 0.418 0.000 0.837 377 G HN 0.239 nan 8.290 nan 0.000 0.482 378 P HA 0.275 nan 4.420 nan 0.000 0.259 378 P C 0.762 178.193 177.300 0.219 0.000 1.163 378 P CA 2.043 65.292 63.100 0.248 0.000 0.760 378 P CB 0.868 32.692 31.700 0.207 0.000 0.762 379 G N 3.050 111.920 108.800 0.118 0.000 4.460 379 G HA2 -0.102 3.858 3.960 0.000 0.000 0.182 379 G HA3 -0.102 3.858 3.960 0.000 0.000 0.182 379 G C -0.464 174.456 174.900 0.033 0.000 1.512 379 G CA -0.457 44.672 45.100 0.049 0.000 0.856 379 G HN 0.538 nan 8.290 nan 0.000 0.289 380 L N 3.127 124.370 121.223 0.034 0.000 2.410 380 L HA 0.591 4.931 4.340 0.000 0.000 0.273 380 L C -0.203 176.673 176.870 0.010 0.000 1.144 380 L CA 0.150 55.020 54.840 0.050 0.000 0.863 380 L CB 1.149 43.233 42.059 0.042 0.000 1.140 380 L HN 0.271 nan 8.230 nan 0.000 0.463 381 T N 6.284 120.830 114.554 -0.014 0.000 2.829 381 T HA 0.549 4.899 4.350 0.000 0.000 0.282 381 T C -0.191 174.470 174.700 -0.065 0.000 0.990 381 T CA -0.232 61.749 62.100 -0.198 0.000 1.028 381 T CB 1.092 69.519 68.868 -0.735 0.000 0.951 381 T HN 0.372 nan 8.240 nan 0.000 0.460 382 I N 2.752 123.302 120.570 -0.034 0.000 2.418 382 I HA 0.321 4.491 4.170 0.000 0.000 0.287 382 I C -0.035 176.112 176.117 0.050 0.000 1.008 382 I CA -0.819 60.576 61.300 0.157 0.000 1.104 382 I CB 1.737 39.893 38.000 0.259 0.000 1.264 382 I HN 0.395 nan 8.210 nan 0.000 0.438 383 E N 4.859 125.092 120.200 0.054 0.000 2.156 383 E HA 0.399 4.749 4.350 0.000 0.000 0.279 383 E C -0.845 175.765 176.600 0.017 0.000 0.965 383 E CA -0.378 56.016 56.400 -0.010 0.000 0.789 383 E CB 2.272 31.966 29.700 -0.011 0.000 1.098 383 E HN 0.431 nan 8.360 nan 0.000 0.397 384 T N 1.810 116.332 114.554 -0.054 0.000 2.779 384 T HA 0.422 4.772 4.350 0.000 0.000 0.280 384 T C -0.284 174.280 174.700 -0.227 0.000 0.987 384 T CA -0.543 61.431 62.100 -0.211 0.000 0.966 384 T CB 1.265 70.127 68.868 -0.010 0.000 0.933 384 T HN 0.082 nan 8.240 nan 0.000 0.442 385 V N 3.921 123.640 119.914 -0.325 0.000 2.443 385 V HA 0.359 4.479 4.120 0.000 0.000 0.293 385 V C -0.139 175.816 176.094 -0.233 0.000 1.021 385 V CA -0.857 61.316 62.300 -0.211 0.000 0.848 385 V CB 1.853 33.563 31.823 -0.188 0.000 0.998 385 V HN 0.715 nan 8.190 nan 0.000 0.424 386 V N 6.916 126.766 119.914 -0.105 0.000 2.461 386 V HA 0.454 4.574 4.120 0.000 0.000 0.275 386 V C 0.021 176.017 176.094 -0.163 0.000 1.047 386 V CA -0.124 62.064 62.300 -0.185 0.000 0.955 386 V CB 1.287 32.989 31.823 -0.202 0.000 0.988 386 V HN 0.621 nan 8.190 nan 0.000 0.471 387 L N 4.640 125.734 121.223 -0.215 0.000 2.319 387 L HA 0.684 5.024 4.340 0.000 0.000 0.267 387 L C -0.254 176.588 176.870 -0.048 0.000 1.011 387 L CA -0.793 53.983 54.840 -0.107 0.000 0.818 387 L CB 2.029 44.058 42.059 -0.051 0.000 1.316 387 L HN 0.511 nan 8.230 nan 0.000 0.432 388 K N 0.926 121.367 120.400 0.068 0.000 2.345 388 K HA 0.478 4.798 4.320 0.000 0.000 0.255 388 K C -0.351 176.411 176.600 0.270 0.000 0.934 388 K CA -0.471 55.864 56.287 0.080 0.000 0.801 388 K CB 1.817 34.232 32.500 -0.143 0.000 1.137 388 K HN 0.752 nan 8.250 nan 0.000 0.424 389 S N 1.464 117.348 115.700 0.307 0.000 2.641 389 S HA 0.399 4.869 4.470 0.000 0.000 0.261 389 S C -0.047 174.518 174.600 -0.058 0.000 1.257 389 S CA -0.729 57.533 58.200 0.103 0.000 0.983 389 S CB 1.153 64.335 63.200 -0.031 0.000 0.990 389 S HN 0.290 nan 8.310 nan 0.000 0.572 390 V N 2.028 121.824 119.914 -0.197 0.000 2.680 390 V HA 0.477 4.597 4.120 0.000 0.000 0.309 390 V C -2.522 173.488 176.094 -0.139 0.000 1.052 390 V CA -2.178 60.029 62.300 -0.157 0.000 0.908 390 V CB 1.439 33.142 31.823 -0.199 0.000 1.001 390 V HN 0.765 nan 8.190 nan 0.000 0.431 391 P HA 0.304 nan 4.420 nan 0.000 0.268 391 P C -0.526 176.725 177.300 -0.082 0.000 1.205 391 P CA 0.249 63.306 63.100 -0.072 0.000 0.771 391 P CB 0.625 32.298 31.700 -0.046 0.000 0.858 392 I N 0.000 120.525 120.570 -0.075 0.000 2.984 392 I HA 0.000 4.170 4.170 0.000 0.000 0.288 392 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 392 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 392 I HN 0.000 nan 8.210 nan 0.000 0.494