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 2i7t_1_A DATA FIRST_RESID 9 DATA SEQUENCE SDQLLIRPLG AGQEVGRSCI ILEFKGRKIM LDCGIHPGLE GMDALPYIDL DATA SEQUENCE IDPAEIDLLL ISHFHLDHCG ALPWFLQKTS FKGRTFMTHA TKAIYRWLLS DATA SEQUENCE DYVKXXXXXX XXXLYTETDL EESMDKIETI NFHEVKEVAG IKFWCYHAGH DATA SEQUENCE VLGAAMFMIE IAGVKLLYTG DFSRQXXXXX MAAEIPNIKP DILIIESTYG DATA SEQUENCE THIHEKREER EARFCNTVHD IVNRGGRGLI PVFALGRAQE LLLILDEYWQ DATA SEQUENCE NHPELHDIPI YYAXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXFKHI DATA SEQUENCE SNLKSMDHFD DIGPSVVMAS PGMMQSGLSR ELFESWCTDK RNGVIIAGYC DATA SEQUENCE VEGTLAKHIM SEPEEITTMS GQKLPLKMSV DYISFSAHTD YQQTSEFIRA DATA SEQUENCE LKPPHVILVH GEQNEMARLK AALIREYEDN DEVHIEVHNP RNTEAVTLNF DATA SEQUENCE R 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.665 174.600 0.108 0.000 1.055 9 S CA 0.000 58.251 58.200 0.085 0.000 1.107 9 S CB 0.000 63.233 63.200 0.055 0.000 0.593 10 D N 1.414 121.932 120.400 0.197 0.000 2.248 10 D HA 0.338 4.930 4.640 -0.079 0.000 0.246 10 D C -0.753 175.768 176.300 0.368 0.000 1.027 10 D CA -0.327 53.820 54.000 0.245 0.000 0.853 10 D CB 2.012 42.962 40.800 0.250 0.000 1.243 10 D HN 0.633 nan 8.370 nan 0.000 0.462 11 Q N 1.999 121.973 119.800 0.289 0.000 2.290 11 Q HA 0.469 4.762 4.340 -0.079 0.000 0.259 11 Q C -1.331 174.886 176.000 0.361 0.000 0.941 11 Q CA -0.669 55.283 55.803 0.248 0.000 0.912 11 Q CB 1.440 30.247 28.738 0.115 0.000 1.244 11 Q HN 0.419 nan 8.270 nan 0.000 0.441 12 L N 5.471 126.841 121.223 0.246 0.000 2.307 12 L HA 0.583 4.875 4.340 -0.079 0.000 0.284 12 L C -1.592 175.297 176.870 0.031 0.000 1.023 12 L CA -0.699 54.218 54.840 0.128 0.000 0.810 12 L CB 1.205 43.172 42.059 -0.153 0.000 1.231 12 L HN 0.697 nan 8.230 nan 0.000 0.423 13 L N 6.084 127.325 121.223 0.029 0.000 2.341 13 L HA 0.621 4.914 4.340 -0.079 0.000 0.278 13 L C -1.209 175.630 176.870 -0.052 0.000 1.005 13 L CA -0.398 54.430 54.840 -0.019 0.000 0.818 13 L CB 1.637 43.698 42.059 0.004 0.000 1.259 13 L HN 0.616 nan 8.230 nan 0.000 0.418 14 I N 5.330 125.849 120.570 -0.086 0.000 2.436 14 I HA 0.537 4.660 4.170 -0.079 0.000 0.289 14 I C -0.546 175.520 176.117 -0.085 0.000 1.010 14 I CA -0.559 60.680 61.300 -0.101 0.000 1.098 14 I CB 1.816 39.737 38.000 -0.131 0.000 1.266 14 I HN 0.563 nan 8.210 nan 0.000 0.434 15 R N 7.419 127.872 120.500 -0.078 0.000 2.512 15 R HA 0.459 4.752 4.340 -0.079 0.000 0.291 15 R C -2.968 173.295 176.300 -0.062 0.000 1.097 15 R CA -1.562 54.502 56.100 -0.061 0.000 0.940 15 R CB 2.468 32.741 30.300 -0.045 0.000 1.198 15 R HN 0.194 nan 8.270 nan 0.000 0.429 16 P HA 0.114 nan 4.420 nan 0.000 0.275 16 P C -0.256 177.031 177.300 -0.022 0.000 1.227 16 P CA -0.354 62.721 63.100 -0.041 0.000 0.781 16 P CB 0.845 32.532 31.700 -0.021 0.000 0.906 17 L N 1.590 122.814 121.223 0.002 0.000 2.781 17 L HA 0.489 4.781 4.340 -0.079 0.000 0.245 17 L C 0.868 177.831 176.870 0.154 0.000 1.118 17 L CA 0.546 55.433 54.840 0.079 0.000 0.918 17 L CB -0.083 42.008 42.059 0.054 0.000 1.246 17 L HN 0.541 nan 8.230 nan 0.000 0.526 18 G N -3.081 105.759 108.800 0.066 0.000 2.732 18 G HA2 0.534 4.447 3.960 -0.079 0.000 0.296 18 G HA3 0.534 4.447 3.960 -0.079 0.000 0.296 18 G C 0.009 174.921 174.900 0.020 0.000 1.448 18 G CA 0.198 45.337 45.100 0.064 0.000 0.911 18 G HN 0.321 nan 8.290 nan 0.000 0.528 19 A N -0.881 121.948 122.820 0.015 0.000 3.080 19 A HA 0.112 4.384 4.320 -0.079 0.000 0.254 19 A C 1.274 178.875 177.584 0.028 0.000 1.277 19 A CA 1.556 53.592 52.037 -0.001 0.000 1.065 19 A CB -1.357 17.660 19.000 0.027 0.000 1.160 19 A HN 2.459 nan 8.150 nan 0.000 0.886 20 G N -1.085 107.733 108.800 0.029 0.000 2.351 20 G HA2 0.521 4.433 3.960 -0.079 0.000 0.287 20 G HA3 0.521 4.433 3.960 -0.079 0.000 0.287 20 G C 0.466 175.382 174.900 0.028 0.000 1.159 20 G CA 0.600 45.715 45.100 0.024 0.000 0.929 20 G HN 1.037 nan 8.290 nan 0.000 0.435 21 Q N -0.131 119.691 119.800 0.035 0.000 2.461 21 Q HA -0.234 4.059 4.340 -0.079 0.000 0.273 21 Q C 0.408 176.431 176.000 0.039 0.000 1.163 21 Q CA 1.786 57.612 55.803 0.038 0.000 0.929 21 Q CB -1.226 27.531 28.738 0.032 0.000 1.334 21 Q HN 0.976 nan 8.270 nan 0.000 0.499 22 E N -2.470 117.743 120.200 0.023 0.000 2.437 22 E HA 0.627 4.930 4.350 -0.079 0.000 0.280 22 E C -1.316 175.224 176.600 -0.100 0.000 1.044 22 E CA -1.003 55.404 56.400 0.012 0.000 0.826 22 E CB 1.593 31.333 29.700 0.067 0.000 1.358 22 E HN -0.042 nan 8.360 nan 0.000 0.459 23 V N 0.592 120.402 119.914 -0.173 0.000 2.459 23 V HA 0.788 4.861 4.120 -0.079 0.000 0.295 23 V C 0.277 176.099 176.094 -0.454 0.000 1.029 23 V CA 0.675 62.702 62.300 -0.455 0.000 0.874 23 V CB 0.731 32.310 31.823 -0.407 0.000 0.985 23 V HN 1.031 nan 8.190 nan 0.000 0.438 24 G N 4.476 112.988 108.800 -0.480 0.000 2.465 24 G HA2 0.199 4.111 3.960 -0.079 0.000 0.681 24 G HA3 0.199 4.111 3.960 -0.079 0.000 0.681 24 G C -0.202 174.535 174.900 -0.272 0.000 1.340 24 G CA -0.433 44.377 45.100 -0.482 0.000 0.884 24 G HN 1.506 nan 8.290 nan 0.000 0.650 25 R N -0.778 119.600 120.500 -0.202 0.000 3.225 25 R HA -0.147 4.146 4.340 -0.079 0.000 0.245 25 R C 0.179 176.405 176.300 -0.123 0.000 0.928 25 R CA 1.073 57.101 56.100 -0.119 0.000 0.632 25 R CB -2.603 27.678 30.300 -0.031 0.000 1.038 25 R HN 1.215 nan 8.270 nan 0.000 0.461 26 S N 0.526 116.100 115.700 -0.210 0.000 2.544 26 S HA 0.216 4.639 4.470 -0.079 0.000 0.290 26 S C 0.238 174.781 174.600 -0.095 0.000 1.276 26 S CA 0.292 58.412 58.200 -0.133 0.000 1.075 26 S CB 1.271 64.352 63.200 -0.199 0.000 0.849 26 S HN 0.577 nan 8.310 nan 0.000 0.494 27 C N 5.892 125.142 119.300 -0.082 0.000 3.080 27 C HA 0.467 4.880 4.460 -0.079 0.000 0.388 27 C C -1.366 173.544 174.990 -0.133 0.000 1.079 27 C CA -0.620 58.319 59.018 -0.132 0.000 1.289 27 C CB -1.150 26.510 27.740 -0.134 0.000 1.702 27 C HN 0.818 nan 8.230 nan 0.000 0.516 28 I N 6.875 127.327 120.570 -0.198 0.000 2.433 28 I HA 0.557 4.679 4.170 -0.079 0.000 0.292 28 I C -0.077 175.914 176.117 -0.209 0.000 1.001 28 I CA -0.403 60.778 61.300 -0.199 0.000 1.119 28 I CB 1.340 39.184 38.000 -0.261 0.000 1.289 28 I HN 0.371 nan 8.210 nan 0.000 0.438 29 I N 6.276 126.759 120.570 -0.146 0.000 2.396 29 I HA 0.386 4.509 4.170 -0.079 0.000 0.292 29 I C -0.432 175.617 176.117 -0.115 0.000 0.999 29 I CA -0.649 60.578 61.300 -0.122 0.000 1.310 29 I CB 1.374 39.331 38.000 -0.071 0.000 1.404 29 I HN 0.353 nan 8.210 nan 0.000 0.496 30 L N 6.600 127.760 121.223 -0.105 0.000 2.385 30 L HA 0.526 4.819 4.340 -0.079 0.000 0.273 30 L C -0.800 176.054 176.870 -0.026 0.000 0.990 30 L CA -0.136 54.653 54.840 -0.084 0.000 0.821 30 L CB 1.704 43.691 42.059 -0.120 0.000 1.279 30 L HN 0.600 nan 8.230 nan 0.000 0.412 31 E N 5.203 125.413 120.200 0.017 0.000 2.241 31 E HA 0.526 4.829 4.350 -0.079 0.000 0.263 31 E C -1.901 174.813 176.600 0.189 0.000 0.882 31 E CA -0.476 55.966 56.400 0.069 0.000 0.769 31 E CB 2.514 32.241 29.700 0.046 0.000 1.185 31 E HN 0.419 nan 8.360 nan 0.000 0.415 32 F N 2.040 121.970 119.950 -0.033 0.000 2.622 32 F HA 0.237 4.717 4.527 -0.079 0.000 0.318 32 F C -0.606 175.182 175.800 -0.020 0.000 1.135 32 F CA -1.182 56.802 58.000 -0.027 0.000 1.015 32 F CB 1.275 40.244 39.000 -0.052 0.000 1.275 32 F HN 0.382 nan 8.300 nan 0.000 0.457 33 K N 4.353 124.378 120.400 -0.625 0.000 3.356 33 K HA -0.195 4.077 4.320 -0.079 0.000 0.270 33 K C 0.928 177.379 176.600 -0.247 0.000 0.901 33 K CA 1.131 57.093 56.287 -0.541 0.000 0.688 33 K CB -1.537 30.466 32.500 -0.828 0.000 1.460 33 K HN 1.448 nan 8.250 nan 0.000 0.458 34 G N -0.645 108.076 108.800 -0.131 0.000 2.217 34 G HA2 -0.328 3.584 3.960 -0.079 0.000 0.246 34 G HA3 -0.328 3.584 3.960 -0.079 0.000 0.246 34 G C 0.041 174.918 174.900 -0.038 0.000 0.990 34 G CA 0.498 45.556 45.100 -0.070 0.000 0.627 34 G HN 0.353 nan 8.290 nan 0.000 0.522 35 R N 0.407 120.888 120.500 -0.032 0.000 2.598 35 R HA 0.801 5.093 4.340 -0.079 0.000 0.279 35 R C 0.037 176.349 176.300 0.021 0.000 0.984 35 R CA -0.234 55.867 56.100 0.001 0.000 0.999 35 R CB 1.087 31.392 30.300 0.008 0.000 1.114 35 R HN 0.231 nan 8.270 nan 0.000 0.493 36 K N 1.826 122.238 120.400 0.021 0.000 2.443 36 K HA 0.538 4.811 4.320 -0.079 0.000 0.252 36 K C -0.921 175.680 176.600 0.003 0.000 0.933 36 K CA -0.400 55.898 56.287 0.019 0.000 0.792 36 K CB 1.965 34.486 32.500 0.036 0.000 1.185 36 K HN 0.381 nan 8.250 nan 0.000 0.425 37 I N 2.609 123.155 120.570 -0.040 0.000 2.647 37 I HA 0.420 4.542 4.170 -0.079 0.000 0.295 37 I C -0.763 175.269 176.117 -0.141 0.000 1.078 37 I CA -0.842 60.400 61.300 -0.097 0.000 1.048 37 I CB 2.229 40.139 38.000 -0.149 0.000 1.239 37 I HN 0.481 nan 8.210 nan 0.000 0.421 38 M N 6.583 126.074 119.600 -0.182 0.000 2.294 38 M HA 0.561 4.993 4.480 -0.079 0.000 0.335 38 M C -1.832 174.288 176.300 -0.300 0.000 1.079 38 M CA -0.602 54.548 55.300 -0.249 0.000 0.982 38 M CB 1.379 33.785 32.600 -0.322 0.000 1.651 38 M HN 0.481 nan 8.290 nan 0.000 0.437 39 L N 5.571 126.596 121.223 -0.330 0.000 2.276 39 L HA 0.467 4.760 4.340 -0.079 0.000 0.286 39 L C -0.694 176.033 176.870 -0.239 0.000 1.024 39 L CA -0.627 53.988 54.840 -0.375 0.000 0.826 39 L CB 0.878 42.507 42.059 -0.716 0.000 1.211 39 L HN 0.801 nan 8.230 nan 0.000 0.422 40 D N 1.115 121.447 120.400 -0.113 0.000 10.890 40 D HA -0.245 4.348 4.640 -0.079 0.000 0.359 40 D C -0.777 175.438 176.300 -0.143 0.000 3.118 40 D CA 0.427 54.413 54.000 -0.022 0.000 2.613 40 D CB -0.100 40.802 40.800 0.170 0.000 1.178 40 D HN 0.713 nan 8.370 nan 0.000 0.941 41 C N 2.250 121.483 119.300 -0.112 0.000 3.238 41 C HA 0.621 5.033 4.460 -0.079 0.000 0.308 41 C C 0.463 175.418 174.990 -0.058 0.000 0.971 41 C CA 0.514 59.437 59.018 -0.158 0.000 1.207 41 C CB -0.521 27.059 27.740 -0.266 0.000 1.696 41 C HN 0.680 nan 8.230 nan 0.000 0.609 42 G N 2.170 110.927 108.800 -0.070 0.000 2.820 42 G HA2 0.824 4.736 3.960 -0.079 0.000 0.291 42 G HA3 0.824 4.736 3.960 -0.079 0.000 0.291 42 G C -0.779 174.087 174.900 -0.056 0.000 1.323 42 G CA -0.546 44.521 45.100 -0.054 0.000 1.055 42 G HN 0.882 nan 8.290 nan 0.000 0.520 43 I N -3.332 117.203 120.570 -0.058 0.000 2.910 43 I HA 0.502 4.625 4.170 -0.079 0.000 0.310 43 I C -0.334 175.769 176.117 -0.022 0.000 1.043 43 I CA -1.549 59.731 61.300 -0.033 0.000 1.053 43 I CB 1.909 39.905 38.000 -0.007 0.000 1.242 43 I HN 0.426 nan 8.210 nan 0.000 0.452 44 H N 4.307 123.340 119.070 -0.062 0.000 2.782 44 H HA 0.373 4.881 4.556 -0.079 0.000 0.285 44 H C -2.120 173.201 175.328 -0.012 0.000 1.093 44 H CA -2.191 53.833 56.048 -0.041 0.000 1.410 44 H CB 1.500 31.239 29.762 -0.038 0.000 1.439 44 H HN 0.416 nan 8.280 nan 0.000 0.469 45 P HA -0.074 nan 4.420 nan 0.000 0.221 45 P C 1.082 178.530 177.300 0.247 0.000 1.145 45 P CA 1.337 64.532 63.100 0.159 0.000 0.795 45 P CB 0.261 32.014 31.700 0.088 0.000 0.775 46 G N -2.001 107.083 108.800 0.472 0.000 3.284 46 G HA2 0.306 4.219 3.960 -0.079 0.000 0.236 46 G HA3 0.306 4.219 3.960 -0.079 0.000 0.236 46 G C 0.107 174.999 174.900 -0.015 0.000 1.158 46 G CA -0.010 45.224 45.100 0.224 0.000 0.774 46 G HN 0.177 nan 8.290 nan 0.000 0.545 47 L N -0.676 120.539 121.223 -0.013 0.000 2.309 47 L HA 0.562 4.855 4.340 -0.079 0.000 0.261 47 L C -0.600 176.250 176.870 -0.033 0.000 1.021 47 L CA -1.020 53.757 54.840 -0.105 0.000 0.823 47 L CB 2.717 44.648 42.059 -0.213 0.000 1.366 47 L HN 0.013 nan 8.230 nan 0.000 0.423 48 E N -0.029 120.136 120.200 -0.059 0.000 2.191 48 E HA 0.481 4.784 4.350 -0.079 0.000 0.274 48 E C 0.404 176.961 176.600 -0.071 0.000 0.948 48 E CA 0.272 56.643 56.400 -0.049 0.000 0.802 48 E CB 1.718 31.388 29.700 -0.051 0.000 1.137 48 E HN 0.711 nan 8.360 nan 0.000 0.397 49 G N 3.892 112.649 108.800 -0.071 0.000 2.652 49 G HA2 -0.366 3.547 3.960 -0.079 0.000 0.318 49 G HA3 -0.366 3.547 3.960 -0.079 0.000 0.318 49 G C 0.977 175.791 174.900 -0.144 0.000 1.295 49 G CA 0.704 45.743 45.100 -0.101 0.000 0.999 49 G HN 0.607 nan 8.290 nan 0.000 0.548 50 M N 1.059 120.560 119.600 -0.166 0.000 2.358 50 M HA -0.013 4.420 4.480 -0.079 0.000 0.264 50 M C 1.900 178.059 176.300 -0.234 0.000 1.064 50 M CA 1.733 56.892 55.300 -0.234 0.000 1.093 50 M CB -1.120 31.372 32.600 -0.180 0.000 1.401 50 M HN 0.481 nan 8.290 nan 0.000 0.440 51 D N 0.489 120.782 120.400 -0.177 0.000 2.269 51 D HA 0.011 4.604 4.640 -0.079 0.000 0.208 51 D C 1.433 177.619 176.300 -0.191 0.000 0.963 51 D CA 0.797 54.686 54.000 -0.184 0.000 0.864 51 D CB 0.192 40.912 40.800 -0.134 0.000 0.936 51 D HN 0.315 nan 8.370 nan 0.000 0.505 52 A N 0.340 123.070 122.820 -0.151 0.000 2.302 52 A HA 0.204 4.476 4.320 -0.079 0.000 0.219 52 A C 0.817 178.337 177.584 -0.106 0.000 1.243 52 A CA -0.057 51.930 52.037 -0.083 0.000 0.856 52 A CB -0.166 18.825 19.000 -0.015 0.000 0.893 52 A HN 0.091 nan 8.150 nan 0.000 0.491 53 L N -0.047 121.042 121.223 -0.222 0.000 2.344 53 L HA 0.408 4.700 4.340 -0.079 0.000 0.272 53 L C -2.355 174.353 176.870 -0.270 0.000 1.035 53 L CA -2.465 52.213 54.840 -0.270 0.000 0.807 53 L CB 1.488 43.270 42.059 -0.461 0.000 1.237 53 L HN -0.017 nan 8.230 nan 0.000 0.442 54 P HA -0.012 nan 4.420 nan 0.000 0.274 54 P C -1.032 176.183 177.300 -0.141 0.000 1.260 54 P CA -0.073 62.979 63.100 -0.080 0.000 0.793 54 P CB 0.235 31.915 31.700 -0.033 0.000 1.048 55 Y N 0.176 120.468 120.300 -0.014 0.000 2.930 55 Y HA 0.175 4.678 4.550 -0.079 0.000 0.386 55 Y C 1.467 177.392 175.900 0.040 0.000 1.185 55 Y CA 0.289 58.395 58.100 0.010 0.000 1.922 55 Y CB -1.254 37.209 38.460 0.005 0.000 2.006 55 Y HN 0.235 nan 8.280 nan 0.000 0.431 56 I N 0.054 120.710 120.570 0.144 0.000 3.164 56 I HA -0.223 3.900 4.170 -0.079 0.000 0.278 56 I C 0.797 177.044 176.117 0.216 0.000 1.320 56 I CA 0.896 62.313 61.300 0.196 0.000 1.422 56 I CB -0.088 38.106 38.000 0.324 0.000 1.066 56 I HN 0.398 nan 8.210 nan 0.000 0.503 57 D N 1.073 121.587 120.400 0.190 0.000 2.149 57 D HA -0.114 4.479 4.640 -0.079 0.000 0.201 57 D C 2.096 178.478 176.300 0.137 0.000 0.972 57 D CA 0.955 55.054 54.000 0.165 0.000 0.835 57 D CB -0.146 40.741 40.800 0.145 0.000 0.966 57 D HN 0.290 nan 8.370 nan 0.000 0.476 58 L N 0.622 121.928 121.223 0.138 0.000 2.549 58 L HA 0.056 4.348 4.340 -0.079 0.000 0.230 58 L C 0.944 177.864 176.870 0.083 0.000 1.162 58 L CA 0.304 55.203 54.840 0.099 0.000 0.834 58 L CB -0.846 41.264 42.059 0.085 0.000 0.947 58 L HN 0.199 nan 8.230 nan 0.000 0.452 59 I N -5.053 115.578 120.570 0.102 0.000 3.145 59 I HA 0.525 4.647 4.170 -0.079 0.000 0.313 59 I C -1.097 175.088 176.117 0.112 0.000 1.122 59 I CA -1.030 60.328 61.300 0.095 0.000 0.987 59 I CB 2.141 40.196 38.000 0.092 0.000 1.236 59 I HN -0.293 nan 8.210 nan 0.000 0.453 60 D N 3.304 123.765 120.400 0.102 0.000 2.454 60 D HA 0.457 5.049 4.640 -0.079 0.000 0.225 60 D C -1.949 174.430 176.300 0.131 0.000 1.081 60 D CA -2.371 51.687 54.000 0.096 0.000 0.864 60 D CB 1.761 42.599 40.800 0.064 0.000 1.040 60 D HN 0.242 nan 8.370 nan 0.000 0.517 61 P HA -0.231 nan 4.420 nan 0.000 0.218 61 P C 1.043 178.473 177.300 0.216 0.000 1.152 61 P CA 1.697 64.927 63.100 0.218 0.000 0.857 61 P CB 0.189 31.886 31.700 -0.005 0.000 0.787 62 A N -0.433 122.438 122.820 0.085 0.000 2.070 62 A HA -0.213 4.059 4.320 -0.079 0.000 0.220 62 A C 1.910 179.524 177.584 0.050 0.000 1.159 62 A CA 1.481 53.535 52.037 0.029 0.000 0.656 62 A CB -0.967 18.028 19.000 -0.009 0.000 0.800 62 A HN 0.265 nan 8.150 nan 0.000 0.453 63 E N -0.549 119.705 120.200 0.089 0.000 2.479 63 E HA 0.091 4.394 4.350 -0.079 0.000 0.193 63 E C -0.492 176.174 176.600 0.112 0.000 1.049 63 E CA -0.350 56.095 56.400 0.075 0.000 0.870 63 E CB 0.183 29.919 29.700 0.060 0.000 0.944 63 E HN 0.411 nan 8.360 nan 0.000 0.492 64 I N 2.257 122.952 120.570 0.209 0.000 2.379 64 I HA -0.014 4.108 4.170 -0.079 0.000 0.290 64 I C 0.939 177.222 176.117 0.275 0.000 1.063 64 I CA 0.176 61.638 61.300 0.269 0.000 1.351 64 I CB 0.685 38.932 38.000 0.412 0.000 1.410 64 I HN -0.036 nan 8.210 nan 0.000 0.505 65 D N 5.249 125.740 120.400 0.151 0.000 2.120 65 D HA 0.058 4.650 4.640 -0.079 0.000 0.202 65 D C 0.630 177.015 176.300 0.142 0.000 0.972 65 D CA 1.280 55.341 54.000 0.102 0.000 0.837 65 D CB 0.815 41.645 40.800 0.050 0.000 0.989 65 D HN 0.313 nan 8.370 nan 0.000 0.469 66 L N 0.728 122.015 121.223 0.107 0.000 2.381 66 L HA 0.372 4.665 4.340 -0.079 0.000 0.268 66 L C -1.666 175.204 176.870 -0.001 0.000 0.997 66 L CA -0.904 53.962 54.840 0.043 0.000 0.818 66 L CB 2.735 44.685 42.059 -0.180 0.000 1.310 66 L HN -0.112 nan 8.230 nan 0.000 0.416 67 L N 5.340 126.574 121.223 0.019 0.000 2.372 67 L HA 0.560 4.852 4.340 -0.079 0.000 0.274 67 L C -1.539 175.216 176.870 -0.193 0.000 0.988 67 L CA -0.105 54.665 54.840 -0.118 0.000 0.833 67 L CB 1.488 43.478 42.059 -0.116 0.000 1.236 67 L HN 0.407 nan 8.230 nan 0.000 0.410 68 L N 5.967 126.974 121.223 -0.360 0.000 2.322 68 L HA 0.572 4.864 4.340 -0.079 0.000 0.281 68 L C -0.709 175.979 176.870 -0.304 0.000 1.014 68 L CA -0.704 53.803 54.840 -0.556 0.000 0.815 68 L CB 1.862 43.269 42.059 -1.086 0.000 1.247 68 L HN 0.430 nan 8.230 nan 0.000 0.421 69 I N 2.051 122.538 120.570 -0.138 0.000 2.362 69 I HA 0.147 4.269 4.170 -0.079 0.000 0.289 69 I C 1.251 177.535 176.117 0.277 0.000 0.994 69 I CA -0.093 61.240 61.300 0.055 0.000 1.158 69 I CB 1.672 39.674 38.000 0.002 0.000 1.315 69 I HN 0.740 nan 8.210 nan 0.000 0.451 70 S N 5.898 121.793 115.700 0.325 0.000 2.345 70 S HA -0.048 4.374 4.470 -0.079 0.000 0.220 70 S C 0.670 175.421 174.600 0.252 0.000 1.031 70 S CA 0.934 59.336 58.200 0.337 0.000 0.996 70 S CB -0.149 63.162 63.200 0.185 0.000 0.882 70 S HN 0.793 nan 8.310 nan 0.000 0.445 71 H N -0.961 118.079 119.070 -0.051 0.000 2.933 71 H HA 0.331 4.839 4.556 -0.080 0.000 0.310 71 H C 0.229 175.526 175.328 -0.052 0.000 1.351 71 H CA -0.592 55.372 56.048 -0.139 0.000 1.137 71 H CB -0.072 29.458 29.762 -0.387 0.000 1.853 71 H HN 0.223 nan 8.280 nan 0.000 0.539 72 F N -0.245 119.708 119.950 0.005 0.000 2.748 72 F HA 0.258 4.737 4.527 -0.080 0.000 0.299 72 F C 0.454 176.274 175.800 0.033 0.000 1.154 72 F CA -0.306 57.713 58.000 0.032 0.000 1.446 72 F CB -1.311 37.755 39.000 0.111 0.000 1.112 72 F HN 0.418 nan 8.300 nan 0.000 0.584 73 H N 1.056 120.007 119.070 -0.199 0.000 2.871 73 H HA 0.089 4.596 4.556 -0.081 0.000 0.355 73 H C 1.356 176.681 175.328 -0.005 0.000 1.092 73 H CA -0.165 55.861 56.048 -0.037 0.000 1.420 73 H CB 1.087 30.810 29.762 -0.064 0.000 1.400 73 H HN 0.190 nan 8.280 nan 0.000 0.604 74 L N 1.365 122.640 121.223 0.086 0.000 2.131 74 L HA -0.178 4.115 4.340 -0.079 0.000 0.210 74 L C 1.840 178.674 176.870 -0.059 0.000 1.092 74 L CA 1.087 55.892 54.840 -0.059 0.000 0.759 74 L CB -0.340 41.563 42.059 -0.260 0.000 0.903 74 L HN 0.788 nan 8.230 nan 0.000 0.435 75 D N -2.006 118.378 120.400 -0.026 0.000 2.352 75 D HA -0.161 4.432 4.640 -0.079 0.000 0.232 75 D C 1.349 177.466 176.300 -0.305 0.000 1.055 75 D CA 0.829 54.752 54.000 -0.128 0.000 0.891 75 D CB -0.131 40.593 40.800 -0.127 0.000 0.897 75 D HN 0.491 nan 8.370 nan 0.000 0.529 76 H N -0.839 118.204 119.070 -0.045 0.000 3.205 76 H HA 0.164 4.673 4.556 -0.079 0.000 0.252 76 H C 1.178 176.479 175.328 -0.044 0.000 1.015 76 H CA 0.785 56.799 56.048 -0.056 0.000 1.192 76 H CB 1.039 30.677 29.762 -0.206 0.000 1.474 76 H HN 0.356 nan 8.280 nan 0.000 0.484 77 C N -0.902 118.446 119.300 0.081 0.000 3.722 77 C HA 0.517 4.930 4.460 -0.079 0.000 0.279 77 C C 2.159 177.245 174.990 0.160 0.000 1.819 77 C CA 0.191 59.270 59.018 0.102 0.000 1.744 77 C CB -0.638 27.178 27.740 0.126 0.000 3.247 77 C HN 0.352 nan 8.230 nan 0.000 0.549 78 G N 1.546 110.392 108.800 0.077 0.000 2.448 78 G HA2 0.202 4.114 3.960 -0.079 0.000 0.219 78 G HA3 0.202 4.114 3.960 -0.079 0.000 0.219 78 G C 1.517 176.545 174.900 0.214 0.000 1.127 78 G CA 1.160 46.290 45.100 0.049 0.000 0.766 78 G HN 1.025 nan 8.290 nan 0.000 0.552 79 A N -0.390 122.539 122.820 0.183 0.000 2.345 79 A HA 0.500 4.773 4.320 -0.079 0.000 0.225 79 A C 1.913 179.693 177.584 0.326 0.000 1.243 79 A CA 0.075 52.283 52.037 0.285 0.000 0.875 79 A CB -0.021 19.078 19.000 0.163 0.000 0.929 79 A HN 0.285 nan 8.150 nan 0.000 0.502 80 L N 0.874 122.226 121.223 0.215 0.000 1.994 80 L HA -0.020 4.273 4.340 -0.079 0.000 0.208 80 L C -0.829 176.144 176.870 0.172 0.000 1.071 80 L CA 2.451 57.406 54.840 0.191 0.000 0.745 80 L CB -1.095 41.033 42.059 0.114 0.000 0.892 80 L HN 0.139 nan 8.230 nan 0.000 0.431 81 P HA -0.238 nan 4.420 nan 0.000 0.216 81 P C 1.189 178.480 177.300 -0.015 0.000 1.153 81 P CA 1.865 64.858 63.100 -0.178 0.000 0.858 81 P CB -0.368 30.819 31.700 -0.856 0.000 0.789 82 W N -0.474 120.799 121.300 -0.044 0.000 2.355 82 W HA -0.206 4.406 4.660 -0.080 0.000 0.309 82 W C 2.105 178.711 176.519 0.145 0.000 1.206 82 W CA 1.154 58.596 57.345 0.161 0.000 1.284 82 W CB -1.192 28.445 29.460 0.294 0.000 1.145 82 W HN -0.156 nan 8.180 nan 0.000 0.502 83 F N 0.713 120.690 119.950 0.044 0.000 2.134 83 F HA -0.171 4.309 4.527 -0.079 0.000 0.299 83 F C 2.050 177.724 175.800 -0.210 0.000 1.097 83 F CA 2.077 59.933 58.000 -0.239 0.000 1.264 83 F CB -0.663 38.310 39.000 -0.044 0.000 1.001 83 F HN -0.152 nan 8.300 nan 0.000 0.479 84 L N -0.701 120.478 121.223 -0.073 0.000 2.179 84 L HA -0.098 4.194 4.340 -0.079 0.000 0.208 84 L C 1.602 178.404 176.870 -0.113 0.000 1.096 84 L CA 0.732 55.544 54.840 -0.047 0.000 0.779 84 L CB -0.421 41.684 42.059 0.076 0.000 0.922 84 L HN 0.119 nan 8.230 nan 0.000 0.443 85 Q N -0.430 119.289 119.800 -0.134 0.000 2.194 85 Q HA 0.138 4.430 4.340 -0.079 0.000 0.214 85 Q C 0.538 176.430 176.000 -0.179 0.000 0.838 85 Q CA 0.267 55.999 55.803 -0.118 0.000 0.972 85 Q CB 1.045 29.759 28.738 -0.040 0.000 1.131 85 Q HN 0.404 nan 8.270 nan 0.000 0.498 86 K N 0.167 120.356 120.400 -0.351 0.000 2.586 86 K HA 0.131 4.404 4.320 -0.079 0.000 0.198 86 K C 0.056 176.357 176.600 -0.499 0.000 1.170 86 K CA 0.126 56.174 56.287 -0.399 0.000 1.069 86 K CB 1.481 33.709 32.500 -0.455 0.000 0.944 86 K HN 0.154 nan 8.250 nan 0.000 0.572 87 T N -2.791 111.460 114.554 -0.504 0.000 2.864 87 T HA 0.165 4.468 4.350 -0.079 0.000 0.289 87 T C 0.862 175.386 174.700 -0.294 0.000 1.082 87 T CA -0.620 61.216 62.100 -0.439 0.000 1.009 87 T CB 1.593 70.085 68.868 -0.626 0.000 1.234 87 T HN -0.063 nan 8.240 nan 0.000 0.526 88 S N -0.009 115.570 115.700 -0.202 0.000 2.720 88 S HA 0.153 4.576 4.470 -0.079 0.000 0.222 88 S C 0.243 174.760 174.600 -0.138 0.000 0.958 88 S CA -0.720 57.395 58.200 -0.140 0.000 0.943 88 S CB -1.065 62.087 63.200 -0.081 0.000 0.779 88 S HN 0.618 nan 8.310 nan 0.000 0.526 89 F N 4.082 123.794 119.950 -0.396 0.000 2.571 89 F HA 0.268 4.747 4.527 -0.079 0.000 0.384 89 F C 1.020 176.667 175.800 -0.254 0.000 1.058 89 F CA -0.620 57.146 58.000 -0.389 0.000 1.200 89 F CB 0.508 39.007 39.000 -0.836 0.000 1.077 89 F HN 0.249 nan 8.300 nan 0.000 0.558 90 K N 4.323 124.219 120.400 -0.841 0.000 2.706 90 K HA 0.437 4.709 4.320 -0.079 0.000 0.203 90 K C 0.384 176.494 176.600 -0.816 0.000 1.102 90 K CA -0.317 55.546 56.287 -0.705 0.000 1.058 90 K CB 0.285 32.579 32.500 -0.344 0.000 0.779 90 K HN 0.658 nan 8.250 nan 0.000 0.483 91 G N 1.031 108.897 108.800 -1.556 0.000 2.532 91 G HA2 0.399 4.311 3.960 -0.079 0.000 0.291 91 G HA3 0.399 4.311 3.960 -0.079 0.000 0.291 91 G C -0.903 173.751 174.900 -0.411 0.000 1.349 91 G CA -0.974 43.684 45.100 -0.737 0.000 1.038 91 G HN 0.178 nan 8.290 nan 0.000 0.518 92 R N -0.776 119.748 120.500 0.040 0.000 2.474 92 R HA 0.533 4.825 4.340 -0.079 0.000 0.295 92 R C -0.709 175.747 176.300 0.260 0.000 0.980 92 R CA -0.309 55.862 56.100 0.118 0.000 0.934 92 R CB 1.626 32.061 30.300 0.224 0.000 1.101 92 R HN 0.413 nan 8.270 nan 0.000 0.469 93 T N 2.872 117.442 114.554 0.027 0.000 2.829 93 T HA 0.563 4.866 4.350 -0.079 0.000 0.280 93 T C -1.000 173.532 174.700 -0.281 0.000 0.999 93 T CA -0.436 61.675 62.100 0.020 0.000 0.983 93 T CB 0.703 69.595 68.868 0.040 0.000 0.968 93 T HN 0.228 nan 8.240 nan 0.000 0.446 94 F N 2.039 121.947 119.950 -0.070 0.000 2.565 94 F HA 0.734 5.213 4.527 -0.080 0.000 0.313 94 F C 0.057 175.856 175.800 -0.001 0.000 1.091 94 F CA -1.031 56.963 58.000 -0.011 0.000 0.915 94 F CB 1.871 40.925 39.000 0.090 0.000 1.208 94 F HN 0.273 nan 8.300 nan 0.000 0.453 95 M N 0.739 120.451 119.600 0.187 0.000 2.664 95 M HA 0.469 4.901 4.480 -0.079 0.000 0.279 95 M C -0.602 175.730 176.300 0.054 0.000 1.275 95 M CA -1.012 54.371 55.300 0.140 0.000 0.829 95 M CB 2.661 35.272 32.600 0.019 0.000 1.727 95 M HN 0.628 nan 8.290 nan 0.000 0.459 96 T N -2.978 111.565 114.554 -0.018 0.000 2.882 96 T HA 0.286 4.588 4.350 -0.079 0.000 0.287 96 T C 0.966 175.626 174.700 -0.067 0.000 1.014 96 T CA -0.448 61.539 62.100 -0.189 0.000 1.049 96 T CB 0.671 69.370 68.868 -0.282 0.000 1.001 96 T HN 0.576 nan 8.240 nan 0.000 0.525 97 H N 1.423 120.506 119.070 0.022 0.000 2.265 97 H HA -0.145 4.363 4.556 -0.079 0.000 0.295 97 H C 2.627 177.998 175.328 0.071 0.000 1.084 97 H CA 2.180 58.258 56.048 0.050 0.000 1.261 97 H CB -0.970 28.822 29.762 0.050 0.000 1.360 97 H HN 0.846 nan 8.280 nan 0.000 0.487 98 A N 0.585 123.549 122.820 0.240 0.000 1.917 98 A HA -0.211 4.061 4.320 -0.079 0.000 0.219 98 A C 2.697 180.398 177.584 0.196 0.000 1.182 98 A CA 2.462 54.609 52.037 0.183 0.000 0.633 98 A CB -1.066 18.062 19.000 0.213 0.000 0.819 98 A HN 0.479 nan 8.150 nan 0.000 0.448 99 T N -0.474 114.219 114.554 0.231 0.000 2.684 99 T HA -0.183 4.120 4.350 -0.079 0.000 0.267 99 T C 1.989 176.828 174.700 0.232 0.000 1.036 99 T CA 1.770 64.040 62.100 0.284 0.000 1.148 99 T CB -0.201 68.793 68.868 0.211 0.000 0.863 99 T HN 0.622 nan 8.240 nan 0.000 0.436 100 K N 0.895 121.387 120.400 0.154 0.000 2.057 100 K HA -0.062 4.210 4.320 -0.079 0.000 0.207 100 K C 2.519 179.246 176.600 0.213 0.000 1.049 100 K CA 1.190 57.571 56.287 0.156 0.000 0.931 100 K CB -0.344 32.212 32.500 0.094 0.000 0.714 100 K HN 0.277 nan 8.250 nan 0.000 0.440 101 A N 1.689 124.582 122.820 0.121 0.000 1.849 101 A HA -0.195 4.078 4.320 -0.079 0.000 0.217 101 A C 2.087 179.655 177.584 -0.028 0.000 1.202 101 A CA 1.958 54.004 52.037 0.016 0.000 0.629 101 A CB -0.844 18.117 19.000 -0.066 0.000 0.834 101 A HN 0.373 nan 8.150 nan 0.000 0.447 102 I N -1.492 119.039 120.570 -0.065 0.000 2.530 102 I HA -0.256 3.866 4.170 -0.079 0.000 0.257 102 I C 2.374 178.517 176.117 0.044 0.000 1.179 102 I CA 1.461 62.668 61.300 -0.155 0.000 1.440 102 I CB -0.448 37.243 38.000 -0.515 0.000 1.087 102 I HN 0.588 nan 8.210 nan 0.000 0.440 103 Y N 2.945 123.274 120.300 0.048 0.000 2.070 103 Y HA -0.337 4.165 4.550 -0.080 0.000 0.280 103 Y C 2.789 178.772 175.900 0.140 0.000 1.148 103 Y CA 2.037 60.206 58.100 0.114 0.000 1.125 103 Y CB -0.455 38.072 38.460 0.111 0.000 0.975 103 Y HN 0.115 nan 8.280 nan 0.000 0.492 104 R N -1.463 119.025 120.500 -0.019 0.000 2.083 104 R HA -0.227 4.066 4.340 -0.079 0.000 0.237 104 R C 2.079 178.442 176.300 0.104 0.000 1.137 104 R CA 1.733 57.791 56.100 -0.071 0.000 0.951 104 R CB -1.587 28.788 30.300 0.125 0.000 0.851 104 R HN 0.393 nan 8.270 nan 0.000 0.434 105 W N 1.344 122.605 121.300 -0.063 0.000 2.354 105 W HA -0.058 4.551 4.660 -0.086 0.000 0.315 105 W C 2.317 178.814 176.519 -0.036 0.000 1.206 105 W CA 0.545 57.865 57.345 -0.043 0.000 1.290 105 W CB -0.767 28.668 29.460 -0.042 0.000 1.152 105 W HN 0.031 nan 8.180 nan 0.000 0.489 106 L N -0.064 121.280 121.223 0.201 0.000 1.994 106 L HA -0.181 4.112 4.340 -0.079 0.000 0.208 106 L C 2.013 178.960 176.870 0.129 0.000 1.071 106 L CA 1.790 56.711 54.840 0.135 0.000 0.745 106 L CB -1.324 40.796 42.059 0.101 0.000 0.892 106 L HN -0.030 nan 8.230 nan 0.000 0.431 107 L N -0.555 120.703 121.223 0.059 0.000 2.131 107 L HA -0.174 4.118 4.340 -0.079 0.000 0.210 107 L C 2.820 179.811 176.870 0.202 0.000 1.092 107 L CA 1.582 56.494 54.840 0.119 0.000 0.759 107 L CB -1.326 40.655 42.059 -0.131 0.000 0.903 107 L HN 0.364 nan 8.230 nan 0.000 0.435 108 S N -0.285 115.467 115.700 0.086 0.000 2.343 108 S HA -0.227 4.195 4.470 -0.079 0.000 0.219 108 S C 1.851 176.485 174.600 0.057 0.000 1.033 108 S CA 1.575 59.812 58.200 0.061 0.000 1.014 108 S CB -0.200 62.996 63.200 -0.008 0.000 0.915 108 S HN 0.498 nan 8.310 nan 0.000 0.435 109 D N -0.746 119.682 120.400 0.047 0.000 2.221 109 D HA -0.195 4.397 4.640 -0.079 0.000 0.204 109 D C 1.749 178.108 176.300 0.098 0.000 0.982 109 D CA 1.158 55.181 54.000 0.038 0.000 0.857 109 D CB -0.314 40.511 40.800 0.041 0.000 0.934 109 D HN 0.611 nan 8.370 nan 0.000 0.475 110 Y N 1.307 121.625 120.300 0.031 0.000 2.333 110 Y HA -0.071 4.431 4.550 -0.080 0.000 0.290 110 Y C 0.910 176.806 175.900 -0.007 0.000 1.144 110 Y CA 0.620 58.741 58.100 0.035 0.000 1.228 110 Y CB -0.127 38.377 38.460 0.074 0.000 0.985 110 Y HN -0.230 nan 8.280 nan 0.000 0.542 111 V N 3.902 123.756 119.914 -0.100 0.000 1.956 111 V HA 0.030 4.102 4.120 -0.079 0.000 0.248 111 V C 0.269 176.256 176.094 -0.179 0.000 1.615 111 V CA 0.178 62.351 62.300 -0.211 0.000 1.558 111 V CB -1.334 30.453 31.823 -0.061 0.000 1.529 111 V HN 0.164 nan 8.190 nan 0.000 0.505 123 Y N -1.048 119.350 120.300 0.165 0.000 2.788 123 Y HA 0.703 5.205 4.550 -0.080 0.000 0.335 123 Y C -0.590 175.364 175.900 0.089 0.000 1.287 123 Y CA -0.581 57.618 58.100 0.165 0.000 1.068 123 Y CB 0.814 39.407 38.460 0.222 0.000 1.340 123 Y HN -0.040 nan 8.280 nan 0.000 0.449 124 T N -3.029 111.729 114.554 0.340 0.000 2.888 124 T HA 0.346 4.649 4.350 -0.079 0.000 0.288 124 T C 0.493 175.331 174.700 0.230 0.000 1.063 124 T CA -0.135 62.077 62.100 0.187 0.000 1.010 124 T CB 1.975 70.902 68.868 0.099 0.000 1.214 124 T HN 0.877 nan 8.240 nan 0.000 0.533 125 E N 0.659 120.936 120.200 0.128 0.000 2.147 125 E HA -0.149 4.153 4.350 -0.079 0.000 0.199 125 E C 1.881 178.533 176.600 0.087 0.000 1.005 125 E CA 2.459 58.919 56.400 0.099 0.000 0.810 125 E CB -0.952 28.775 29.700 0.046 0.000 0.736 125 E HN 0.749 nan 8.360 nan 0.000 0.460 126 T N 0.830 115.432 114.554 0.081 0.000 2.708 126 T HA -0.145 4.157 4.350 -0.079 0.000 0.266 126 T C 1.235 175.977 174.700 0.070 0.000 1.037 126 T CA 1.394 63.532 62.100 0.064 0.000 1.146 126 T CB -0.419 68.481 68.868 0.054 0.000 0.865 126 T HN 0.275 nan 8.240 nan 0.000 0.435 127 D N 0.972 121.432 120.400 0.100 0.000 2.123 127 D HA -0.079 4.514 4.640 -0.079 0.000 0.196 127 D C 2.129 178.454 176.300 0.042 0.000 0.992 127 D CA 0.772 54.822 54.000 0.083 0.000 0.833 127 D CB -0.344 40.542 40.800 0.144 0.000 0.954 127 D HN 0.180 nan 8.370 nan 0.000 0.455 128 L N 1.649 122.897 121.223 0.041 0.000 1.989 128 L HA -0.186 4.107 4.340 -0.079 0.000 0.211 128 L C 2.000 178.891 176.870 0.034 0.000 1.071 128 L CA 1.809 56.640 54.840 -0.015 0.000 0.749 128 L CB -0.529 41.517 42.059 -0.021 0.000 0.890 128 L HN -0.048 nan 8.230 nan 0.000 0.431 129 E N -0.968 119.259 120.200 0.045 0.000 2.204 129 E HA -0.262 4.041 4.350 -0.079 0.000 0.195 129 E C 1.865 178.498 176.600 0.055 0.000 0.990 129 E CA 1.077 57.510 56.400 0.054 0.000 0.821 129 E CB -0.042 29.687 29.700 0.047 0.000 0.750 129 E HN 0.490 nan 8.360 nan 0.000 0.477 130 E N 0.137 120.365 120.200 0.047 0.000 2.435 130 E HA 0.007 4.309 4.350 -0.079 0.000 0.195 130 E C 1.451 178.074 176.600 0.038 0.000 1.029 130 E CA 0.496 56.917 56.400 0.035 0.000 0.865 130 E CB 0.227 29.942 29.700 0.025 0.000 0.833 130 E HN -0.030 nan 8.360 nan 0.000 0.510 131 S N -0.198 115.540 115.700 0.062 0.000 2.470 131 S HA 0.031 4.454 4.470 -0.079 0.000 0.222 131 S C 1.576 176.237 174.600 0.100 0.000 1.024 131 S CA 0.169 58.416 58.200 0.079 0.000 0.931 131 S CB -0.011 63.257 63.200 0.113 0.000 0.791 131 S HN 0.262 nan 8.310 nan 0.000 0.513 132 M N 2.068 121.749 119.600 0.134 0.000 2.108 132 M HA -0.181 4.252 4.480 -0.079 0.000 0.257 132 M C 1.160 177.497 176.300 0.061 0.000 1.071 132 M CA 1.560 56.941 55.300 0.136 0.000 1.093 132 M CB -1.668 31.012 32.600 0.134 0.000 1.345 132 M HN 0.240 nan 8.290 nan 0.000 0.403 133 D N 0.078 120.501 120.400 0.040 0.000 2.219 133 D HA -0.110 4.483 4.640 -0.079 0.000 0.205 133 D C 1.647 177.936 176.300 -0.019 0.000 0.970 133 D CA 0.813 54.819 54.000 0.010 0.000 0.851 133 D CB -0.108 40.696 40.800 0.007 0.000 0.943 133 D HN 0.224 nan 8.370 nan 0.000 0.488 134 K N 0.208 120.599 120.400 -0.014 0.000 2.487 134 K HA 0.171 4.443 4.320 -0.079 0.000 0.192 134 K C 0.207 176.766 176.600 -0.069 0.000 1.027 134 K CA 0.087 56.352 56.287 -0.037 0.000 1.054 134 K CB 0.527 33.022 32.500 -0.008 0.000 0.824 134 K HN 0.296 nan 8.250 nan 0.000 0.510 135 I N 1.985 122.508 120.570 -0.079 0.000 2.355 135 I HA 0.141 4.264 4.170 -0.079 0.000 0.288 135 I C 0.080 176.081 176.117 -0.193 0.000 0.999 135 I CA -0.520 60.694 61.300 -0.144 0.000 1.163 135 I CB 1.302 39.225 38.000 -0.129 0.000 1.316 135 I HN -0.092 nan 8.210 nan 0.000 0.454 136 E N 4.053 124.024 120.200 -0.381 0.000 2.319 136 E HA 0.370 4.672 4.350 -0.079 0.000 0.268 136 E C -0.113 176.353 176.600 -0.224 0.000 1.050 136 E CA -0.516 55.653 56.400 -0.385 0.000 0.878 136 E CB 1.487 30.721 29.700 -0.775 0.000 1.066 136 E HN 0.621 nan 8.360 nan 0.000 0.406 137 T N -0.688 113.808 114.554 -0.097 0.000 2.948 137 T HA 0.720 5.023 4.350 -0.079 0.000 0.285 137 T C -0.152 174.513 174.700 -0.058 0.000 1.019 137 T CA -0.844 61.172 62.100 -0.139 0.000 1.013 137 T CB 1.027 69.672 68.868 -0.373 0.000 1.117 137 T HN 0.455 nan 8.240 nan 0.000 0.533 138 I N 0.716 121.172 120.570 -0.190 0.000 2.722 138 I HA 0.353 4.476 4.170 -0.079 0.000 0.292 138 I C -1.291 174.652 176.117 -0.289 0.000 1.267 138 I CA -0.991 60.251 61.300 -0.098 0.000 1.036 138 I CB 2.059 40.141 38.000 0.136 0.000 1.281 138 I HN 0.667 nan 8.210 nan 0.000 0.423 139 N N 5.053 123.648 118.700 -0.175 0.000 2.445 139 N HA 0.352 5.044 4.740 -0.079 0.000 0.264 139 N C -0.962 174.396 175.510 -0.254 0.000 1.227 139 N CA -0.087 52.886 53.050 -0.128 0.000 0.963 139 N CB 0.720 39.236 38.487 0.049 0.000 1.188 139 N HN 0.288 nan 8.380 nan 0.000 0.491 140 F N -0.041 119.794 119.950 -0.192 0.000 2.459 140 F HA 0.085 4.565 4.527 -0.079 0.000 0.346 140 F C 1.391 177.016 175.800 -0.291 0.000 1.128 140 F CA 0.390 58.152 58.000 -0.397 0.000 1.268 140 F CB -0.076 38.468 39.000 -0.760 0.000 1.161 140 F HN 0.585 nan 8.300 nan 0.000 0.583 141 H N -0.844 118.178 119.070 -0.080 0.000 2.820 141 H HA -0.215 4.294 4.556 -0.079 0.000 0.295 141 H C -0.086 175.153 175.328 -0.149 0.000 1.187 141 H CA 0.552 56.509 56.048 -0.151 0.000 1.144 141 H CB -1.079 28.626 29.762 -0.094 0.000 1.354 141 H HN 0.617 nan 8.280 nan 0.000 0.395 142 E N 1.092 121.276 120.200 -0.026 0.000 2.216 142 E HA 0.420 4.723 4.350 -0.079 0.000 0.260 142 E C -0.606 175.928 176.600 -0.110 0.000 0.880 142 E CA -0.761 55.593 56.400 -0.077 0.000 0.765 142 E CB 1.546 31.212 29.700 -0.056 0.000 1.174 142 E HN 0.120 nan 8.360 nan 0.000 0.417 143 V N 4.307 124.119 119.914 -0.171 0.000 2.555 143 V HA 0.196 4.268 4.120 -0.079 0.000 0.286 143 V C 0.115 176.047 176.094 -0.271 0.000 1.044 143 V CA 0.076 62.269 62.300 -0.179 0.000 1.026 143 V CB 0.982 32.666 31.823 -0.232 0.000 0.981 143 V HN 0.606 nan 8.190 nan 0.000 0.480 144 K N 3.410 123.489 120.400 -0.535 0.000 2.318 144 K HA 0.591 4.864 4.320 -0.079 0.000 0.249 144 K C -0.706 175.464 176.600 -0.717 0.000 0.942 144 K CA -0.599 55.263 56.287 -0.708 0.000 0.808 144 K CB 1.851 33.677 32.500 -1.123 0.000 1.189 144 K HN 0.782 nan 8.250 nan 0.000 0.428 145 E N 1.843 121.856 120.200 -0.312 0.000 2.256 145 E HA 0.558 4.861 4.350 -0.079 0.000 0.268 145 E C -1.522 175.127 176.600 0.083 0.000 0.877 145 E CA -0.833 55.526 56.400 -0.067 0.000 0.757 145 E CB 1.566 31.251 29.700 -0.025 0.000 1.183 145 E HN 0.244 nan 8.360 nan 0.000 0.418 146 V N 2.925 122.958 119.914 0.197 0.000 2.668 146 V HA 0.477 4.550 4.120 -0.079 0.000 0.304 146 V C 0.165 176.331 176.094 0.119 0.000 1.071 146 V CA -0.061 62.348 62.300 0.183 0.000 0.894 146 V CB 1.426 33.398 31.823 0.247 0.000 1.008 146 V HN 0.999 nan 8.190 nan 0.000 0.425 147 A N 3.613 126.481 122.820 0.080 0.000 2.799 147 A HA 0.036 4.308 4.320 -0.079 0.000 0.287 147 A C 1.752 179.360 177.584 0.040 0.000 1.484 147 A CA 1.589 53.655 52.037 0.048 0.000 0.813 147 A CB -1.513 17.511 19.000 0.040 0.000 1.009 147 A HN 2.802 nan 8.150 nan 0.000 0.545 148 G N -2.729 106.100 108.800 0.048 0.000 2.159 148 G HA2 -0.210 3.702 3.960 -0.079 0.000 0.256 148 G HA3 -0.210 3.702 3.960 -0.079 0.000 0.256 148 G C 0.015 174.954 174.900 0.065 0.000 0.977 148 G CA 0.380 45.504 45.100 0.041 0.000 0.652 148 G HN 1.513 nan 8.290 nan 0.000 0.531 149 I N 0.922 121.551 120.570 0.098 0.000 2.330 149 I HA 0.371 4.493 4.170 -0.079 0.000 0.289 149 I C 0.346 176.603 176.117 0.232 0.000 1.001 149 I CA -0.622 60.761 61.300 0.138 0.000 1.193 149 I CB 1.479 39.542 38.000 0.106 0.000 1.345 149 I HN -0.121 nan 8.210 nan 0.000 0.461 150 K N 6.937 127.467 120.400 0.217 0.000 2.183 150 K HA 0.636 4.909 4.320 -0.079 0.000 0.274 150 K C -1.086 175.720 176.600 0.343 0.000 1.009 150 K CA -0.501 55.924 56.287 0.230 0.000 0.888 150 K CB 1.651 34.291 32.500 0.234 0.000 1.078 150 K HN 0.460 nan 8.250 nan 0.000 0.459 151 F N 0.293 120.332 119.950 0.149 0.000 2.626 151 F HA 0.754 5.233 4.527 -0.080 0.000 0.311 151 F C -1.485 174.506 175.800 0.318 0.000 1.088 151 F CA -1.373 56.673 58.000 0.077 0.000 0.949 151 F CB 0.873 39.845 39.000 -0.046 0.000 1.322 151 F HN 0.688 nan 8.300 nan 0.000 0.461 152 W N 0.540 121.927 121.300 0.146 0.000 3.066 152 W HA 0.701 5.313 4.660 -0.080 0.000 0.330 152 W C -2.129 174.335 176.519 -0.091 0.000 1.253 152 W CA -1.653 55.656 57.345 -0.060 0.000 1.187 152 W CB 0.543 29.898 29.460 -0.175 0.000 1.434 152 W HN 0.999 nan 8.180 nan 0.000 0.572 153 C N -0.036 119.187 119.300 -0.128 0.000 2.779 153 C HA 0.851 5.263 4.460 -0.079 0.000 0.314 153 C C -0.971 173.908 174.990 -0.185 0.000 1.231 153 C CA -0.953 57.844 59.018 -0.368 0.000 1.652 153 C CB 0.553 27.715 27.740 -0.965 0.000 2.198 153 C HN 0.739 nan 8.230 nan 0.000 0.483 154 Y N -0.847 119.491 120.300 0.063 0.000 2.567 154 Y HA 0.495 4.997 4.550 -0.080 0.000 0.333 154 Y C 1.029 176.986 175.900 0.095 0.000 1.106 154 Y CA -0.546 57.665 58.100 0.186 0.000 1.157 154 Y CB 0.700 39.260 38.460 0.166 0.000 1.277 154 Y HN 0.653 nan 8.280 nan 0.000 0.490 155 H N 0.568 119.792 119.070 0.256 0.000 2.764 155 H HA 0.238 4.747 4.556 -0.078 0.000 0.341 155 H C 0.080 175.446 175.328 0.063 0.000 1.072 155 H CA 0.602 56.630 56.048 -0.034 0.000 1.444 155 H CB 1.456 31.075 29.762 -0.239 0.000 1.458 155 H HN 0.864 nan 8.280 nan 0.000 0.572 156 A N 2.986 125.886 122.820 0.133 0.000 2.303 156 A HA 0.321 4.593 4.320 -0.079 0.000 0.217 156 A C 1.601 179.201 177.584 0.028 0.000 1.205 156 A CA 0.687 52.753 52.037 0.048 0.000 0.875 156 A CB -0.007 18.951 19.000 -0.070 0.000 0.910 156 A HN 0.995 nan 8.150 nan 0.000 0.501 157 G N -0.860 107.946 108.800 0.010 0.000 2.550 157 G HA2 -0.280 3.633 3.960 -0.079 0.000 0.277 157 G HA3 -0.280 3.633 3.960 -0.079 0.000 0.277 157 G C 0.540 175.412 174.900 -0.048 0.000 1.190 157 G CA 1.097 46.173 45.100 -0.040 0.000 0.971 157 G HN 1.837 nan 8.290 nan 0.000 0.559 158 H N -1.878 117.054 119.070 -0.229 0.000 4.097 158 H HA -0.220 4.289 4.556 -0.077 0.000 0.082 158 H C 1.061 176.241 175.328 -0.248 0.000 0.583 158 H CA 4.617 60.476 56.048 -0.315 0.000 1.354 158 H CB -1.404 28.067 29.762 -0.484 0.000 1.388 158 H HN 2.305 nan 8.280 nan 0.000 0.867 159 V N -2.539 117.160 119.914 -0.358 0.000 3.181 159 V HA 0.499 4.571 4.120 -0.079 0.000 0.308 159 V C 0.110 176.143 176.094 -0.101 0.000 1.214 159 V CA -0.742 61.373 62.300 -0.309 0.000 1.053 159 V CB 1.906 33.358 31.823 -0.619 0.000 1.069 159 V HN 0.548 nan 8.190 nan 0.000 0.441 160 L N 2.513 123.783 121.223 0.077 0.000 2.559 160 L HA 0.421 4.714 4.340 -0.079 0.000 0.274 160 L C 1.411 178.416 176.870 0.226 0.000 1.205 160 L CA 2.370 57.302 54.840 0.153 0.000 0.907 160 L CB -0.047 42.130 42.059 0.198 0.000 1.153 160 L HN 1.600 nan 8.230 nan 0.000 0.490 161 G N 3.709 112.651 108.800 0.235 0.000 2.179 161 G HA2 -0.267 3.645 3.960 -0.079 0.000 0.260 161 G HA3 -0.267 3.645 3.960 -0.079 0.000 0.260 161 G C 0.568 175.672 174.900 0.340 0.000 0.977 161 G CA 0.340 45.662 45.100 0.370 0.000 0.641 161 G HN 1.231 nan 8.290 nan 0.000 0.533 162 A N -0.015 122.902 122.820 0.162 0.000 2.520 162 A HA 0.768 5.040 4.320 -0.079 0.000 0.245 162 A C 0.732 178.403 177.584 0.145 0.000 1.072 162 A CA 1.386 53.443 52.037 0.035 0.000 0.761 162 A CB 0.470 19.359 19.000 -0.184 0.000 1.004 162 A HN 2.145 nan 8.150 nan 0.000 0.499 163 A N 3.131 125.969 122.820 0.031 0.000 2.413 163 A HA 0.779 5.051 4.320 -0.079 0.000 0.307 163 A C -0.359 177.125 177.584 -0.167 0.000 1.087 163 A CA -0.635 51.372 52.037 -0.051 0.000 0.750 163 A CB 1.050 19.805 19.000 -0.407 0.000 1.296 163 A HN 0.806 nan 8.150 nan 0.000 0.423 164 M N 2.093 121.605 119.600 -0.146 0.000 2.072 164 M HA 0.387 4.819 4.480 -0.079 0.000 0.331 164 M C -1.627 174.625 176.300 -0.081 0.000 1.004 164 M CA 0.138 55.365 55.300 -0.121 0.000 0.952 164 M CB 0.868 33.416 32.600 -0.086 0.000 1.511 164 M HN 0.607 nan 8.290 nan 0.000 0.422 165 F N 3.260 123.221 119.950 0.018 0.000 2.420 165 F HA 0.413 4.892 4.527 -0.079 0.000 0.352 165 F C 0.299 176.044 175.800 -0.092 0.000 1.108 165 F CA -0.476 57.524 58.000 -0.001 0.000 1.162 165 F CB 1.121 40.135 39.000 0.023 0.000 1.118 165 F HN 0.493 nan 8.300 nan 0.000 0.510 166 M N 5.561 125.071 119.600 -0.151 0.000 2.238 166 M HA 0.577 5.009 4.480 -0.079 0.000 0.350 166 M C -1.340 174.625 176.300 -0.558 0.000 1.138 166 M CA 0.019 55.048 55.300 -0.451 0.000 1.040 166 M CB 0.608 32.685 32.600 -0.872 0.000 1.639 166 M HN 0.437 nan 8.290 nan 0.000 0.451 167 I N 3.308 123.667 120.570 -0.351 0.000 2.509 167 I HA 0.477 4.600 4.170 -0.079 0.000 0.293 167 I C -0.828 175.177 176.117 -0.187 0.000 1.020 167 I CA -0.599 60.575 61.300 -0.210 0.000 1.088 167 I CB 2.112 40.041 38.000 -0.118 0.000 1.267 167 I HN 0.660 nan 8.210 nan 0.000 0.430 168 E N 6.950 127.118 120.200 -0.054 0.000 2.246 168 E HA 0.662 4.965 4.350 -0.079 0.000 0.266 168 E C -1.673 174.979 176.600 0.087 0.000 0.880 168 E CA -0.511 55.908 56.400 0.033 0.000 0.762 168 E CB 1.899 31.704 29.700 0.175 0.000 1.180 168 E HN 0.507 nan 8.360 nan 0.000 0.416 169 I N 3.607 124.231 120.570 0.090 0.000 2.534 169 I HA 0.399 4.522 4.170 -0.079 0.000 0.286 169 I C -0.025 176.215 176.117 0.205 0.000 1.094 169 I CA -0.707 60.688 61.300 0.159 0.000 1.055 169 I CB 1.994 40.154 38.000 0.265 0.000 1.225 169 I HN 0.824 nan 8.210 nan 0.000 0.435 170 A N 4.462 127.352 122.820 0.117 0.000 2.745 170 A HA -0.067 4.206 4.320 -0.079 0.000 0.296 170 A C 1.504 179.152 177.584 0.106 0.000 1.500 170 A CA 1.226 53.321 52.037 0.097 0.000 0.766 170 A CB -1.834 17.207 19.000 0.068 0.000 1.030 170 A HN 2.047 nan 8.150 nan 0.000 0.489 171 G N -3.627 105.220 108.800 0.077 0.000 2.212 171 G HA2 -0.084 3.829 3.960 -0.079 0.000 0.266 171 G HA3 -0.084 3.829 3.960 -0.079 0.000 0.266 171 G C 0.484 175.379 174.900 -0.009 0.000 0.978 171 G CA 0.599 45.729 45.100 0.049 0.000 0.632 171 G HN 1.857 nan 8.290 nan 0.000 0.537 172 V N 0.851 120.726 119.914 -0.066 0.000 2.498 172 V HA 0.567 4.639 4.120 -0.079 0.000 0.279 172 V C 0.415 176.367 176.094 -0.237 0.000 1.048 172 V CA -0.030 62.083 62.300 -0.313 0.000 0.967 172 V CB 1.548 32.928 31.823 -0.739 0.000 0.988 172 V HN 0.335 nan 8.190 nan 0.000 0.473 173 K N 4.547 124.813 120.400 -0.223 0.000 2.324 173 K HA 0.742 5.015 4.320 -0.079 0.000 0.253 173 K C -1.156 175.339 176.600 -0.174 0.000 0.932 173 K CA -0.439 55.756 56.287 -0.154 0.000 0.799 173 K CB 2.365 34.831 32.500 -0.057 0.000 1.154 173 K HN 0.574 nan 8.250 nan 0.000 0.425 174 L N 3.863 124.985 121.223 -0.170 0.000 2.410 174 L HA 0.545 4.837 4.340 -0.079 0.000 0.270 174 L C -1.833 174.975 176.870 -0.103 0.000 0.983 174 L CA -1.212 53.549 54.840 -0.132 0.000 0.822 174 L CB 1.345 43.315 42.059 -0.148 0.000 1.285 174 L HN 0.550 nan 8.230 nan 0.000 0.409 175 L N 5.039 126.227 121.223 -0.058 0.000 2.313 175 L HA 0.478 4.771 4.340 -0.079 0.000 0.283 175 L C -1.594 175.316 176.870 0.066 0.000 1.013 175 L CA -0.171 54.653 54.840 -0.026 0.000 0.816 175 L CB 1.382 43.400 42.059 -0.068 0.000 1.236 175 L HN 0.579 nan 8.230 nan 0.000 0.419 176 Y N 3.105 123.373 120.300 -0.055 0.000 2.328 176 Y HA 0.333 4.836 4.550 -0.078 0.000 0.333 176 Y C 1.121 176.973 175.900 -0.080 0.000 0.958 176 Y CA -0.490 57.580 58.100 -0.051 0.000 1.167 176 Y CB 1.454 39.905 38.460 -0.014 0.000 1.151 176 Y HN 0.836 nan 8.280 nan 0.000 0.470 177 T N 2.004 116.270 114.554 -0.481 0.000 2.995 177 T HA 0.280 4.582 4.350 -0.079 0.000 0.269 177 T C 1.322 175.507 174.700 -0.859 0.000 1.091 177 T CA 0.819 62.481 62.100 -0.730 0.000 1.128 177 T CB -0.758 67.478 68.868 -1.053 0.000 0.891 177 T HN 1.304 nan 8.240 nan 0.000 0.492 178 G N 1.731 109.658 108.800 -1.456 0.000 2.582 178 G HA2 -0.232 3.680 3.960 -0.079 0.000 0.288 178 G HA3 -0.232 3.680 3.960 -0.079 0.000 0.288 178 G C -0.869 173.657 174.900 -0.623 0.000 1.247 178 G CA 0.190 44.679 45.100 -1.019 0.000 0.972 178 G HN 0.588 nan 8.290 nan 0.000 0.557 179 D N 0.865 120.852 120.400 -0.689 0.000 2.168 179 D HA 0.686 5.279 4.640 -0.079 0.000 0.246 179 D C 0.204 176.102 176.300 -0.669 0.000 1.050 179 D CA 0.346 53.866 54.000 -0.800 0.000 0.857 179 D CB 0.970 40.976 40.800 -1.322 0.000 1.169 179 D HN 0.654 nan 8.370 nan 0.000 0.453 180 F N -1.016 118.498 119.950 -0.727 0.000 2.662 180 F HA 0.710 5.189 4.527 -0.079 0.000 0.312 180 F C -0.955 174.606 175.800 -0.399 0.000 1.113 180 F CA -1.010 56.679 58.000 -0.517 0.000 0.951 180 F CB 1.450 40.166 39.000 -0.472 0.000 1.344 180 F HN 0.242 nan 8.300 nan 0.000 0.462 181 S N 1.368 116.796 115.700 -0.453 0.000 2.595 181 S HA 0.633 5.055 4.470 -0.079 0.000 0.281 181 S C -0.648 173.739 174.600 -0.354 0.000 1.117 181 S CA -1.062 56.845 58.200 -0.489 0.000 0.873 181 S CB 2.471 65.518 63.200 -0.254 0.000 1.108 181 S HN 0.806 nan 8.310 nan 0.000 0.477 182 R N 0.838 121.149 120.500 -0.317 0.000 2.629 182 R HA 0.207 4.499 4.340 -0.079 0.000 0.408 182 R C 0.148 176.392 176.300 -0.092 0.000 1.057 182 R CA -0.093 55.910 56.100 -0.160 0.000 1.119 182 R CB 0.410 30.619 30.300 -0.151 0.000 1.403 182 R HN 0.919 nan 8.270 nan 0.000 0.576 190 A N 3.432 126.221 122.820 -0.052 0.000 2.312 190 A HA 0.989 5.262 4.320 -0.079 0.000 0.328 190 A C 0.011 177.608 177.584 0.020 0.000 1.158 190 A CA -0.286 51.737 52.037 -0.025 0.000 0.821 190 A CB 0.899 19.893 19.000 -0.010 0.000 1.170 190 A HN 1.583 nan 8.150 nan 0.000 0.490 191 A N 1.462 124.311 122.820 0.048 0.000 2.498 191 A HA 0.419 4.691 4.320 -0.079 0.000 0.239 191 A C 0.278 177.974 177.584 0.186 0.000 1.068 191 A CA -0.027 52.094 52.037 0.139 0.000 0.766 191 A CB -0.213 18.923 19.000 0.226 0.000 1.003 191 A HN 0.818 nan 8.150 nan 0.000 0.497 192 E N 0.868 121.203 120.200 0.225 0.000 2.366 192 E HA 0.315 4.617 4.350 -0.079 0.000 0.266 192 E C -0.774 175.943 176.600 0.194 0.000 1.051 192 E CA -0.004 56.527 56.400 0.217 0.000 0.884 192 E CB 0.975 30.865 29.700 0.316 0.000 1.006 192 E HN 0.550 nan 8.360 nan 0.000 0.417 193 I N 4.291 124.928 120.570 0.111 0.000 2.330 193 I HA 0.204 4.327 4.170 -0.079 0.000 0.286 193 I C -2.142 173.868 176.117 -0.179 0.000 1.025 193 I CA -2.237 59.053 61.300 -0.016 0.000 1.197 193 I CB 0.909 38.893 38.000 -0.027 0.000 1.358 193 I HN 0.184 nan 8.210 nan 0.000 0.467 194 P HA 0.066 nan 4.420 nan 0.000 0.265 194 P C 0.270 177.450 177.300 -0.200 0.000 1.193 194 P CA -0.019 62.814 63.100 -0.444 0.000 0.765 194 P CB 0.579 31.829 31.700 -0.750 0.000 0.823 195 N N 1.599 120.258 118.700 -0.068 0.000 2.416 195 N HA 0.013 4.706 4.740 -0.079 0.000 0.177 195 N C 0.577 176.078 175.510 -0.016 0.000 1.036 195 N CA 0.551 53.578 53.050 -0.038 0.000 0.901 195 N CB 0.072 38.556 38.487 -0.004 0.000 0.976 195 N HN 0.423 nan 8.380 nan 0.000 0.444 196 I N 2.599 123.191 120.570 0.037 0.000 2.452 196 I HA 0.006 4.129 4.170 -0.079 0.000 0.287 196 I C 0.116 176.240 176.117 0.012 0.000 1.079 196 I CA -0.236 61.115 61.300 0.085 0.000 1.387 196 I CB 0.536 38.691 38.000 0.259 0.000 1.404 196 I HN -0.322 nan 8.210 nan 0.000 0.522 197 K N 8.697 129.094 120.400 -0.004 0.000 2.312 197 K HA 0.368 4.640 4.320 -0.079 0.000 0.287 197 K C -2.282 174.300 176.600 -0.030 0.000 1.062 197 K CA -1.766 54.495 56.287 -0.044 0.000 0.934 197 K CB 0.559 33.036 32.500 -0.038 0.000 1.027 197 K HN 0.321 nan 8.250 nan 0.000 0.478 198 P HA 0.244 nan 4.420 nan 0.000 0.282 198 P C -0.279 177.000 177.300 -0.034 0.000 1.259 198 P CA -0.406 62.661 63.100 -0.055 0.000 0.826 198 P CB 1.324 32.975 31.700 -0.080 0.000 1.064 199 D N 0.558 120.939 120.400 -0.031 0.000 2.194 199 D HA 0.091 4.683 4.640 -0.079 0.000 0.204 199 D C 0.655 177.011 176.300 0.094 0.000 0.964 199 D CA 1.288 55.314 54.000 0.044 0.000 0.846 199 D CB 0.424 41.226 40.800 0.004 0.000 0.962 199 D HN 0.369 nan 8.370 nan 0.000 0.490 200 I N 0.873 121.455 120.570 0.020 0.000 2.582 200 I HA 0.248 4.371 4.170 -0.079 0.000 0.292 200 I C -1.170 174.951 176.117 0.006 0.000 1.066 200 I CA -0.993 60.335 61.300 0.046 0.000 1.053 200 I CB 2.937 40.941 38.000 0.007 0.000 1.241 200 I HN -0.248 nan 8.210 nan 0.000 0.421 201 L N 7.456 128.700 121.223 0.034 0.000 2.349 201 L HA 0.629 4.922 4.340 -0.079 0.000 0.278 201 L C -1.227 175.681 176.870 0.064 0.000 0.996 201 L CA -0.075 54.786 54.840 0.034 0.000 0.825 201 L CB 1.341 43.418 42.059 0.030 0.000 1.243 201 L HN 0.424 nan 8.230 nan 0.000 0.412 202 I N 6.703 127.326 120.570 0.088 0.000 2.330 202 I HA 0.452 4.575 4.170 -0.079 0.000 0.289 202 I C -0.503 175.701 176.117 0.145 0.000 1.001 202 I CA -0.344 61.037 61.300 0.136 0.000 1.193 202 I CB 1.517 39.613 38.000 0.160 0.000 1.345 202 I HN 0.600 nan 8.210 nan 0.000 0.461 203 I N 6.052 126.680 120.570 0.096 0.000 2.730 203 I HA 0.316 4.439 4.170 -0.079 0.000 0.298 203 I C -0.164 175.989 176.117 0.060 0.000 1.089 203 I CA -0.571 60.736 61.300 0.011 0.000 1.041 203 I CB 2.184 40.196 38.000 0.019 0.000 1.235 203 I HN 0.678 nan 8.210 nan 0.000 0.423 204 E N 4.273 124.482 120.200 0.015 0.000 2.404 204 E HA 0.180 4.483 4.350 -0.079 0.000 0.261 204 E C -0.621 176.015 176.600 0.060 0.000 1.074 204 E CA -0.367 56.046 56.400 0.023 0.000 0.917 204 E CB 0.903 30.514 29.700 -0.148 0.000 0.965 204 E HN 0.484 nan 8.360 nan 0.000 0.433 205 S N 1.566 117.306 115.700 0.068 0.000 2.846 205 S HA 0.042 4.464 4.470 -0.079 0.000 0.249 205 S C 0.912 175.516 174.600 0.007 0.000 1.028 205 S CA -0.089 58.150 58.200 0.063 0.000 1.043 205 S CB 0.422 63.677 63.200 0.092 0.000 0.990 205 S HN 0.621 nan 8.310 nan 0.000 0.564 206 T N 1.649 116.127 114.554 -0.127 0.000 2.592 206 T HA -0.206 4.097 4.350 -0.079 0.000 0.267 206 T C 0.931 175.571 174.700 -0.101 0.000 1.060 206 T CA 1.828 63.706 62.100 -0.371 0.000 1.167 206 T CB -0.443 67.821 68.868 -1.006 0.000 0.863 206 T HN 0.473 nan 8.240 nan 0.000 0.431 207 Y N 1.725 121.986 120.300 -0.065 0.000 2.471 207 Y HA 0.384 4.886 4.550 -0.080 0.000 0.286 207 Y C 1.997 178.043 175.900 0.244 0.000 1.188 207 Y CA -0.717 57.457 58.100 0.123 0.000 1.286 207 Y CB -1.164 37.375 38.460 0.131 0.000 1.072 207 Y HN 0.439 nan 8.280 nan 0.000 0.517 208 G N 1.102 110.080 108.800 0.296 0.000 2.672 208 G HA2 -0.441 3.472 3.960 -0.079 0.000 0.324 208 G HA3 -0.441 3.472 3.960 -0.079 0.000 0.324 208 G C 1.228 176.263 174.900 0.225 0.000 1.286 208 G CA 1.594 46.823 45.100 0.214 0.000 1.004 208 G HN 0.434 nan 8.290 nan 0.000 0.548 209 T N -2.093 112.476 114.554 0.026 0.000 3.122 209 T HA 0.321 4.623 4.350 -0.079 0.000 0.250 209 T C 0.879 175.544 174.700 -0.059 0.000 1.067 209 T CA 0.678 62.716 62.100 -0.104 0.000 0.966 209 T CB -0.194 68.465 68.868 -0.350 0.000 1.002 209 T HN 0.675 nan 8.240 nan 0.000 0.542 210 H N 1.106 120.240 119.070 0.106 0.000 2.757 210 H HA 0.355 4.864 4.556 -0.079 0.000 0.370 210 H C 0.040 175.444 175.328 0.127 0.000 1.172 210 H CA -0.077 56.016 56.048 0.074 0.000 1.426 210 H CB 0.692 30.481 29.762 0.045 0.000 1.438 210 H HN 0.326 nan 8.280 nan 0.000 0.612 211 I N 2.200 122.900 120.570 0.216 0.000 2.436 211 I HA 0.059 4.182 4.170 -0.079 0.000 0.289 211 I C -0.049 176.141 176.117 0.121 0.000 1.010 211 I CA -0.647 60.757 61.300 0.174 0.000 1.098 211 I CB 1.308 39.378 38.000 0.117 0.000 1.266 211 I HN 0.428 nan 8.210 nan 0.000 0.434 212 H N 4.857 123.919 119.070 -0.012 0.000 2.764 212 H HA 0.101 4.609 4.556 -0.080 0.000 0.341 212 H C -0.021 175.274 175.328 -0.055 0.000 1.072 212 H CA -0.149 55.851 56.048 -0.080 0.000 1.444 212 H CB 0.694 30.407 29.762 -0.082 0.000 1.458 212 H HN 0.530 nan 8.280 nan 0.000 0.572 213 E N 3.535 123.639 120.200 -0.158 0.000 2.404 213 E HA 0.044 4.346 4.350 -0.079 0.000 0.261 213 E C -0.354 176.225 176.600 -0.035 0.000 1.074 213 E CA -0.924 55.421 56.400 -0.091 0.000 0.917 213 E CB 0.654 30.273 29.700 -0.136 0.000 0.965 213 E HN 0.254 nan 8.360 nan 0.000 0.433 214 K N 2.282 122.679 120.400 -0.005 0.000 2.550 214 K HA -0.130 4.143 4.320 -0.079 0.000 0.280 214 K C 0.864 177.475 176.600 0.018 0.000 0.987 214 K CA 0.448 56.746 56.287 0.019 0.000 1.048 214 K CB 0.327 32.842 32.500 0.025 0.000 0.879 214 K HN 0.663 nan 8.250 nan 0.000 0.491 215 R N 2.737 123.262 120.500 0.041 0.000 2.091 215 R HA -0.219 4.073 4.340 -0.079 0.000 0.238 215 R C 1.915 178.267 176.300 0.087 0.000 1.136 215 R CA 2.259 58.396 56.100 0.061 0.000 0.959 215 R CB 0.098 30.447 30.300 0.082 0.000 0.856 215 R HN 0.810 nan 8.270 nan 0.000 0.437 216 E N -0.115 120.133 120.200 0.080 0.000 2.106 216 E HA -0.211 4.091 4.350 -0.079 0.000 0.192 216 E C 1.560 178.216 176.600 0.094 0.000 0.984 216 E CA 1.299 57.756 56.400 0.095 0.000 0.806 216 E CB -0.215 29.533 29.700 0.081 0.000 0.750 216 E HN 0.476 nan 8.360 nan 0.000 0.458 217 E N 0.580 120.818 120.200 0.063 0.000 2.204 217 E HA -0.127 4.176 4.350 -0.079 0.000 0.194 217 E C 2.161 178.794 176.600 0.054 0.000 0.989 217 E CA 0.632 57.063 56.400 0.052 0.000 0.824 217 E CB 0.004 29.719 29.700 0.025 0.000 0.756 217 E HN 0.204 nan 8.360 nan 0.000 0.477 218 R N 1.103 121.624 120.500 0.034 0.000 2.062 218 R HA -0.124 4.169 4.340 -0.079 0.000 0.229 218 R C 1.772 178.199 176.300 0.211 0.000 1.128 218 R CA 1.437 57.538 56.100 0.000 0.000 0.960 218 R CB 0.121 30.299 30.300 -0.203 0.000 0.855 218 R HN 0.118 nan 8.270 nan 0.000 0.432 219 E N -0.145 120.223 120.200 0.280 0.000 2.204 219 E HA -0.124 4.178 4.350 -0.079 0.000 0.194 219 E C 1.852 178.622 176.600 0.284 0.000 0.989 219 E CA 0.908 57.532 56.400 0.374 0.000 0.824 219 E CB -0.001 29.866 29.700 0.279 0.000 0.756 219 E HN 0.445 nan 8.360 nan 0.000 0.477 220 A N 1.648 124.580 122.820 0.187 0.000 1.897 220 A HA -0.143 4.130 4.320 -0.079 0.000 0.215 220 A C 2.132 179.768 177.584 0.086 0.000 1.181 220 A CA 1.280 53.392 52.037 0.125 0.000 0.620 220 A CB -0.345 18.725 19.000 0.116 0.000 0.821 220 A HN 0.055 nan 8.150 nan 0.000 0.443 221 R N -1.568 118.999 120.500 0.112 0.000 2.092 221 R HA -0.108 4.184 4.340 -0.079 0.000 0.231 221 R C 1.915 178.283 176.300 0.113 0.000 1.119 221 R CA 1.603 57.754 56.100 0.085 0.000 0.970 221 R CB -0.421 29.925 30.300 0.076 0.000 0.864 221 R HN 0.547 nan 8.270 nan 0.000 0.440 222 F N 0.150 120.135 119.950 0.059 0.000 2.102 222 F HA -0.267 4.209 4.527 -0.085 0.000 0.298 222 F C 2.110 177.883 175.800 -0.046 0.000 1.105 222 F CA 1.597 59.641 58.000 0.074 0.000 1.239 222 F CB -0.357 38.770 39.000 0.212 0.000 0.991 222 F HN 0.048 nan 8.300 nan 0.000 0.474 223 C N 1.009 120.189 119.300 -0.200 0.000 2.446 223 C HA -0.148 4.265 4.460 -0.079 0.000 0.277 223 C C 2.548 177.208 174.990 -0.550 0.000 1.275 223 C CA 1.156 59.816 59.018 -0.596 0.000 1.727 223 C CB -1.438 25.779 27.740 -0.871 0.000 2.010 223 C HN 0.553 nan 8.230 nan 0.000 0.486 224 N N 0.523 119.054 118.700 -0.282 0.000 2.309 224 N HA -0.087 4.605 4.740 -0.079 0.000 0.182 224 N C 1.695 177.147 175.510 -0.098 0.000 1.018 224 N CA 1.417 54.391 53.050 -0.126 0.000 0.876 224 N CB -0.412 38.047 38.487 -0.047 0.000 0.972 224 N HN 0.523 nan 8.380 nan 0.000 0.434 225 T N 0.743 115.221 114.554 -0.127 0.000 2.812 225 T HA -0.007 4.296 4.350 -0.079 0.000 0.264 225 T C 2.212 176.842 174.700 -0.117 0.000 1.042 225 T CA 0.536 62.574 62.100 -0.104 0.000 1.140 225 T CB -0.136 68.678 68.868 -0.089 0.000 0.870 225 T HN -0.054 nan 8.240 nan 0.000 0.445 226 V N 0.898 120.684 119.914 -0.212 0.000 2.343 226 V HA -0.211 3.861 4.120 -0.079 0.000 0.247 226 V C 2.219 178.332 176.094 0.032 0.000 1.051 226 V CA 1.843 64.055 62.300 -0.146 0.000 1.036 226 V CB -0.659 30.990 31.823 -0.290 0.000 0.654 226 V HN 0.640 nan 8.190 nan 0.000 0.451 227 H N -0.177 118.829 119.070 -0.107 0.000 2.321 227 H HA -0.196 4.315 4.556 -0.076 0.000 0.300 227 H C 2.236 177.517 175.328 -0.078 0.000 1.087 227 H CA 1.608 57.604 56.048 -0.086 0.000 1.319 227 H CB 0.201 29.904 29.762 -0.097 0.000 1.379 227 H HN 0.396 nan 8.280 nan 0.000 0.501 228 D N 0.420 120.843 120.400 0.038 0.000 2.123 228 D HA -0.168 4.425 4.640 -0.079 0.000 0.196 228 D C 2.295 178.588 176.300 -0.010 0.000 0.992 228 D CA 1.243 55.220 54.000 -0.038 0.000 0.833 228 D CB -0.236 40.528 40.800 -0.060 0.000 0.954 228 D HN 0.494 nan 8.370 nan 0.000 0.455 229 I N 0.735 121.303 120.570 -0.003 0.000 2.142 229 I HA -0.233 3.889 4.170 -0.079 0.000 0.240 229 I C 2.560 178.675 176.117 -0.004 0.000 1.078 229 I CA 0.991 62.283 61.300 -0.014 0.000 1.343 229 I CB -0.357 37.630 38.000 -0.020 0.000 1.046 229 I HN -0.024 nan 8.210 nan 0.000 0.405 230 V N -1.226 118.711 119.914 0.040 0.000 2.667 230 V HA -0.172 3.901 4.120 -0.079 0.000 0.252 230 V C 2.041 178.153 176.094 0.030 0.000 1.065 230 V CA 2.159 64.484 62.300 0.042 0.000 1.083 230 V CB -1.162 30.725 31.823 0.107 0.000 0.692 230 V HN 0.418 nan 8.190 nan 0.000 0.468 231 N N 2.284 121.016 118.700 0.053 0.000 2.223 231 N HA -0.197 4.496 4.740 -0.079 0.000 0.185 231 N C 1.880 177.384 175.510 -0.009 0.000 1.016 231 N CA 1.791 54.859 53.050 0.031 0.000 0.863 231 N CB -0.394 38.104 38.487 0.019 0.000 0.983 231 N HN 0.741 nan 8.380 nan 0.000 0.429 232 R N -0.911 119.577 120.500 -0.019 0.000 2.363 232 R HA 0.253 4.546 4.340 -0.079 0.000 0.236 232 R C 0.699 176.977 176.300 -0.036 0.000 0.966 232 R CA 0.626 56.708 56.100 -0.031 0.000 1.100 232 R CB -0.382 29.896 30.300 -0.036 0.000 1.125 232 R HN 0.121 nan 8.270 nan 0.000 0.514 233 G N 0.016 108.796 108.800 -0.033 0.000 2.143 233 G HA2 -0.252 3.661 3.960 -0.079 0.000 0.249 233 G HA3 -0.252 3.661 3.960 -0.079 0.000 0.249 233 G C 0.289 175.142 174.900 -0.077 0.000 0.981 233 G CA -0.116 44.957 45.100 -0.045 0.000 0.665 233 G HN 0.703 nan 8.290 nan 0.000 0.528 234 G N -0.740 108.011 108.800 -0.082 0.000 2.504 234 G HA2 0.601 4.513 3.960 -0.079 0.000 0.288 234 G HA3 0.601 4.513 3.960 -0.079 0.000 0.288 234 G C 0.013 174.790 174.900 -0.205 0.000 1.182 234 G CA -0.796 44.220 45.100 -0.140 0.000 0.894 234 G HN 0.342 nan 8.290 nan 0.000 0.521 235 R N 0.021 120.289 120.500 -0.387 0.000 2.294 235 R HA 0.443 4.735 4.340 -0.079 0.000 0.319 235 R C 0.009 176.073 176.300 -0.393 0.000 0.984 235 R CA -0.534 55.166 56.100 -0.666 0.000 0.861 235 R CB 1.514 30.782 30.300 -1.720 0.000 1.104 235 R HN 0.539 nan 8.270 nan 0.000 0.451 236 G N 2.924 111.643 108.800 -0.136 0.000 2.437 236 G HA2 0.405 4.317 3.960 -0.079 0.000 0.315 236 G HA3 0.405 4.317 3.960 -0.079 0.000 0.315 236 G C -1.018 174.034 174.900 0.254 0.000 1.210 236 G CA -0.469 44.666 45.100 0.058 0.000 0.943 236 G HN 0.364 nan 8.290 nan 0.000 0.471 237 L N 3.441 124.879 121.223 0.359 0.000 2.275 237 L HA 0.649 4.941 4.340 -0.079 0.000 0.288 237 L C -0.379 176.606 176.870 0.191 0.000 1.046 237 L CA -0.621 54.435 54.840 0.360 0.000 0.805 237 L CB 0.977 43.269 42.059 0.389 0.000 1.193 237 L HN 0.443 nan 8.230 nan 0.000 0.426 238 I N 7.279 127.936 120.570 0.146 0.000 2.537 238 I HA 0.325 4.448 4.170 -0.079 0.000 0.276 238 I C -2.277 173.881 176.117 0.068 0.000 1.063 238 I CA -1.714 59.661 61.300 0.125 0.000 1.144 238 I CB 1.235 39.331 38.000 0.159 0.000 1.252 238 I HN 0.476 nan 8.210 nan 0.000 0.480 239 P HA 0.163 nan 4.420 nan 0.000 0.271 239 P C -0.760 176.489 177.300 -0.085 0.000 1.216 239 P CA -0.076 62.985 63.100 -0.065 0.000 0.771 239 P CB 0.978 32.611 31.700 -0.110 0.000 0.864 240 V N 0.198 120.038 119.914 -0.123 0.000 3.120 240 V HA 0.564 4.636 4.120 -0.079 0.000 0.303 240 V C -0.818 175.216 176.094 -0.100 0.000 1.238 240 V CA -0.875 61.379 62.300 -0.077 0.000 1.008 240 V CB 1.524 33.374 31.823 0.044 0.000 1.064 240 V HN 0.156 nan 8.190 nan 0.000 0.434 241 F N 1.389 121.408 119.950 0.115 0.000 2.321 241 F HA 0.840 5.319 4.527 -0.081 0.000 0.318 241 F C 1.966 177.870 175.800 0.174 0.000 1.129 241 F CA 0.400 58.478 58.000 0.130 0.000 1.074 241 F CB 1.007 40.073 39.000 0.111 0.000 1.432 241 F HN 0.941 nan 8.300 nan 0.000 0.502 242 A N 0.615 123.718 122.820 0.472 0.000 1.997 242 A HA -0.219 4.054 4.320 -0.079 0.000 0.237 242 A C 0.629 178.400 177.584 0.312 0.000 1.807 242 A CA 2.150 54.389 52.037 0.336 0.000 0.863 242 A CB -1.031 18.150 19.000 0.303 0.000 0.821 242 A HN 0.527 nan 8.150 nan 0.000 0.500 243 L N -1.414 120.014 121.223 0.341 0.000 2.392 243 L HA 0.416 4.708 4.340 -0.079 0.000 0.262 243 L C 0.593 177.625 176.870 0.270 0.000 1.498 243 L CA 0.878 55.875 54.840 0.261 0.000 0.820 243 L CB 0.224 42.408 42.059 0.207 0.000 0.990 243 L HN 0.515 nan 8.230 nan 0.000 0.520 244 G N 0.571 109.519 108.800 0.247 0.000 3.126 244 G HA2 0.135 4.048 3.960 -0.079 0.000 0.224 244 G HA3 0.135 4.048 3.960 -0.079 0.000 0.224 244 G C 0.889 175.841 174.900 0.087 0.000 1.142 244 G CA 0.201 45.405 45.100 0.173 0.000 0.759 244 G HN 0.467 nan 8.290 nan 0.000 0.550 245 R N -2.241 118.299 120.500 0.067 0.000 2.333 245 R HA 0.093 4.386 4.340 -0.079 0.000 0.049 245 R C 1.931 178.178 176.300 -0.089 0.000 0.539 245 R CA 1.055 57.147 56.100 -0.013 0.000 1.141 245 R CB -1.130 29.171 30.300 0.002 0.000 0.921 245 R HN 0.106 nan 8.270 nan 0.000 0.546 246 A N 1.195 123.994 122.820 -0.035 0.000 1.870 246 A HA -0.368 3.904 4.320 -0.079 0.000 0.219 246 A C 1.851 179.303 177.584 -0.220 0.000 1.224 246 A CA 2.343 54.315 52.037 -0.108 0.000 0.650 246 A CB -0.668 18.332 19.000 -0.000 0.000 0.836 246 A HN 0.543 nan 8.150 nan 0.000 0.454 247 Q N -0.249 119.468 119.800 -0.137 0.000 2.135 247 Q HA -0.173 4.120 4.340 -0.079 0.000 0.204 247 Q C 1.773 177.745 176.000 -0.047 0.000 0.981 247 Q CA 2.051 57.802 55.803 -0.087 0.000 0.856 247 Q CB -0.596 28.153 28.738 0.019 0.000 0.902 247 Q HN 0.820 nan 8.270 nan 0.000 0.425 248 E N 0.611 120.763 120.200 -0.081 0.000 2.106 248 E HA -0.144 4.159 4.350 -0.079 0.000 0.192 248 E C 1.901 178.397 176.600 -0.173 0.000 0.984 248 E CA 0.996 57.342 56.400 -0.090 0.000 0.806 248 E CB -0.085 29.555 29.700 -0.101 0.000 0.750 248 E HN 0.512 nan 8.360 nan 0.000 0.458 249 L N 0.575 121.616 121.223 -0.304 0.000 2.093 249 L HA -0.149 4.143 4.340 -0.079 0.000 0.208 249 L C 2.556 179.316 176.870 -0.183 0.000 1.085 249 L CA 0.613 55.219 54.840 -0.391 0.000 0.755 249 L CB -0.267 41.474 42.059 -0.529 0.000 0.904 249 L HN 0.255 nan 8.230 nan 0.000 0.435 250 L N -0.527 120.548 121.223 -0.246 0.000 2.083 250 L HA -0.239 4.053 4.340 -0.079 0.000 0.209 250 L C 2.471 179.258 176.870 -0.138 0.000 1.083 250 L CA 1.146 55.749 54.840 -0.394 0.000 0.752 250 L CB -0.391 41.178 42.059 -0.817 0.000 0.899 250 L HN 0.290 nan 8.230 nan 0.000 0.433 251 L N -0.588 120.712 121.223 0.128 0.000 2.093 251 L HA -0.213 4.079 4.340 -0.079 0.000 0.208 251 L C 2.440 179.415 176.870 0.175 0.000 1.085 251 L CA 1.234 56.239 54.840 0.275 0.000 0.755 251 L CB -0.332 41.838 42.059 0.185 0.000 0.904 251 L HN 0.226 nan 8.230 nan 0.000 0.435 252 I N -0.449 120.184 120.570 0.105 0.000 2.202 252 I HA -0.294 3.828 4.170 -0.079 0.000 0.242 252 I C 2.415 178.669 176.117 0.228 0.000 1.091 252 I CA 1.282 62.675 61.300 0.156 0.000 1.368 252 I CB -0.225 37.840 38.000 0.108 0.000 1.058 252 I HN 0.203 nan 8.210 nan 0.000 0.410 253 L N 0.327 121.651 121.223 0.167 0.000 2.017 253 L HA -0.249 4.044 4.340 -0.079 0.000 0.208 253 L C 2.297 179.284 176.870 0.195 0.000 1.073 253 L CA 1.717 56.636 54.840 0.132 0.000 0.745 253 L CB -0.704 41.273 42.059 -0.137 0.000 0.894 253 L HN 0.278 nan 8.230 nan 0.000 0.432 254 D N 0.057 120.529 120.400 0.121 0.000 2.116 254 D HA -0.283 4.309 4.640 -0.079 0.000 0.193 254 D C 2.107 178.644 176.300 0.394 0.000 0.998 254 D CA 1.561 55.715 54.000 0.257 0.000 0.836 254 D CB 0.102 41.103 40.800 0.335 0.000 0.951 254 D HN 0.289 nan 8.370 nan 0.000 0.449 255 E N -1.458 118.941 120.200 0.331 0.000 2.051 255 E HA -0.259 4.044 4.350 -0.079 0.000 0.192 255 E C 2.048 178.862 176.600 0.355 0.000 0.991 255 E CA 0.841 57.425 56.400 0.306 0.000 0.799 255 E CB -0.368 29.483 29.700 0.252 0.000 0.748 255 E HN 0.482 nan 8.360 nan 0.000 0.449 256 Y N 0.175 120.647 120.300 0.287 0.000 2.165 256 Y HA -0.240 4.260 4.550 -0.084 0.000 0.286 256 Y C 2.046 178.156 175.900 0.348 0.000 1.155 256 Y CA 1.912 60.198 58.100 0.311 0.000 1.164 256 Y CB -0.437 38.190 38.460 0.278 0.000 0.978 256 Y HN 0.236 nan 8.280 nan 0.000 0.513 257 W N 0.784 122.141 121.300 0.095 0.000 2.363 257 W HA -0.256 4.362 4.660 -0.070 0.000 0.296 257 W C 2.251 178.705 176.519 -0.109 0.000 1.212 257 W CA 1.716 58.985 57.345 -0.126 0.000 1.260 257 W CB -0.225 29.047 29.460 -0.312 0.000 1.131 257 W HN 0.297 nan 8.180 nan 0.000 0.530 258 Q N -0.316 119.639 119.800 0.259 0.000 2.096 258 Q HA -0.193 4.100 4.340 -0.079 0.000 0.204 258 Q C 1.550 177.667 176.000 0.196 0.000 0.982 258 Q CA 1.167 57.175 55.803 0.342 0.000 0.850 258 Q CB -0.500 28.439 28.738 0.336 0.000 0.901 258 Q HN 0.273 nan 8.270 nan 0.000 0.422 259 N N 0.092 118.833 118.700 0.068 0.000 2.515 259 N HA -0.048 4.645 4.740 -0.079 0.000 0.185 259 N C -0.317 174.946 175.510 -0.411 0.000 1.109 259 N CA 0.672 53.647 53.050 -0.125 0.000 0.903 259 N CB 0.224 38.635 38.487 -0.126 0.000 0.969 259 N HN 0.283 nan 8.380 nan 0.000 0.450 260 H N -0.876 117.990 119.070 -0.340 0.000 2.541 260 H HA 0.261 4.768 4.556 -0.082 0.000 0.246 260 H C -1.737 173.249 175.328 -0.571 0.000 1.341 260 H CA -1.459 54.305 56.048 -0.472 0.000 1.469 260 H CB 1.543 30.884 29.762 -0.703 0.000 1.472 260 H HN -0.052 nan 8.280 nan 0.000 0.503 261 P HA -0.234 nan 4.420 nan 0.000 0.218 261 P C 1.518 178.405 177.300 -0.688 0.000 1.146 261 P CA 1.120 63.608 63.100 -1.020 0.000 0.813 261 P CB 0.429 31.815 31.700 -0.523 0.000 0.778 262 E N 0.018 119.979 120.200 -0.399 0.000 2.472 262 E HA -0.121 4.182 4.350 -0.079 0.000 0.200 262 E C 1.214 177.636 176.600 -0.297 0.000 1.046 262 E CA 0.932 57.174 56.400 -0.263 0.000 0.871 262 E CB -0.844 28.765 29.700 -0.152 0.000 0.806 262 E HN 0.345 nan 8.360 nan 0.000 0.533 263 L N -0.093 120.854 121.223 -0.460 0.000 2.766 263 L HA 0.189 4.482 4.340 -0.079 0.000 0.242 263 L C 1.514 178.253 176.870 -0.217 0.000 1.136 263 L CA -0.241 54.261 54.840 -0.564 0.000 0.933 263 L CB -0.165 41.047 42.059 -1.411 0.000 1.241 263 L HN -0.017 nan 8.230 nan 0.000 0.522 264 H N 0.433 119.383 119.070 -0.200 0.000 2.457 264 H HA -0.140 4.375 4.556 -0.068 0.000 0.297 264 H C 1.228 176.624 175.328 0.112 0.000 1.092 264 H CA 1.180 57.238 56.048 0.016 0.000 1.309 264 H CB -0.124 29.664 29.762 0.043 0.000 1.382 264 H HN 0.257 nan 8.280 nan 0.000 0.535 265 D N -0.156 120.350 120.400 0.177 0.000 2.340 265 D HA 0.078 4.670 4.640 -0.079 0.000 0.220 265 D C 0.329 176.720 176.300 0.152 0.000 1.039 265 D CA 0.166 54.250 54.000 0.139 0.000 0.866 265 D CB 0.316 41.166 40.800 0.082 0.000 0.913 265 D HN 0.310 nan 8.370 nan 0.000 0.523 266 I N 3.555 124.256 120.570 0.218 0.000 2.304 266 I HA 0.172 4.294 4.170 -0.079 0.000 0.291 266 I C -2.069 174.236 176.117 0.313 0.000 1.018 266 I CA -1.925 59.534 61.300 0.265 0.000 1.260 266 I CB 1.509 39.685 38.000 0.294 0.000 1.390 266 I HN -0.278 nan 8.210 nan 0.000 0.475 267 P HA 0.273 nan 4.420 nan 0.000 0.274 267 P C -0.745 176.444 177.300 -0.184 0.000 1.237 267 P CA -0.047 62.999 63.100 -0.091 0.000 0.793 267 P CB 1.489 33.066 31.700 -0.206 0.000 0.977 268 I N 2.151 122.478 120.570 -0.405 0.000 2.468 268 I HA 0.294 4.416 4.170 -0.079 0.000 0.285 268 I C -0.536 175.378 176.117 -0.338 0.000 1.039 268 I CA -0.789 60.294 61.300 -0.362 0.000 1.074 268 I CB 1.224 38.891 38.000 -0.556 0.000 1.228 268 I HN 0.275 nan 8.210 nan 0.000 0.436 269 Y N 5.269 125.550 120.300 -0.031 0.000 2.420 269 Y HA 0.459 4.965 4.550 -0.074 0.000 0.334 269 Y C -0.590 175.317 175.900 0.011 0.000 1.094 269 Y CA -0.702 57.391 58.100 -0.011 0.000 1.126 269 Y CB 1.681 40.120 38.460 -0.035 0.000 1.217 269 Y HN 0.395 nan 8.280 nan 0.000 0.462 270 Y N 2.350 122.671 120.300 0.035 0.000 2.326 270 Y HA 0.790 5.287 4.550 -0.088 0.000 0.329 270 Y C -0.935 174.949 175.900 -0.026 0.000 0.973 270 Y CA -1.423 56.654 58.100 -0.038 0.000 1.162 270 Y CB 0.555 38.960 38.460 -0.092 0.000 1.147 270 Y HN 0.729 nan 8.280 nan 0.000 0.456 306 K N -0.205 120.199 120.400 0.007 0.000 2.354 306 K HA 0.240 4.512 4.320 -0.079 0.000 0.194 306 K C 0.473 176.800 176.600 -0.454 0.000 1.045 306 K CA 0.918 57.044 56.287 -0.268 0.000 1.026 306 K CB 0.313 32.555 32.500 -0.429 0.000 0.866 306 K HN 0.682 nan 8.250 nan 0.000 0.530 307 H N 0.083 119.164 119.070 0.019 0.000 3.233 307 H HA 0.403 4.924 4.556 -0.058 0.000 0.263 307 H C -0.006 175.205 175.328 -0.195 0.000 1.168 307 H CA -0.310 55.694 56.048 -0.074 0.000 1.159 307 H CB 1.106 30.836 29.762 -0.053 0.000 1.593 307 H HN -0.013 nan 8.280 nan 0.000 0.580 308 I N 2.266 122.793 120.570 -0.073 0.000 2.406 308 I HA 0.193 4.315 4.170 -0.079 0.000 0.290 308 I C 0.193 176.262 176.117 -0.080 0.000 0.999 308 I CA -0.689 60.496 61.300 -0.191 0.000 1.124 308 I CB 1.828 39.581 38.000 -0.412 0.000 1.289 308 I HN -0.025 nan 8.210 nan 0.000 0.441 309 S N 4.942 120.578 115.700 -0.108 0.000 2.578 309 S HA 0.510 4.933 4.470 -0.079 0.000 0.301 309 S C -0.547 174.121 174.600 0.112 0.000 1.091 309 S CA -1.031 57.174 58.200 0.007 0.000 1.032 309 S CB 1.657 64.845 63.200 -0.020 0.000 1.064 309 S HN 0.513 nan 8.310 nan 0.000 0.508 310 N N 1.318 120.109 118.700 0.152 0.000 2.499 310 N HA 0.352 5.044 4.740 -0.079 0.000 0.281 310 N C -0.911 174.688 175.510 0.148 0.000 1.098 310 N CA -0.336 52.801 53.050 0.145 0.000 0.979 310 N CB 1.425 39.981 38.487 0.115 0.000 1.121 310 N HN 0.692 nan 8.380 nan 0.000 0.466 311 L N 1.578 122.838 121.223 0.061 0.000 2.334 311 L HA 0.360 4.652 4.340 -0.079 0.000 0.273 311 L C 0.818 177.622 176.870 -0.111 0.000 1.013 311 L CA -0.498 54.342 54.840 -0.000 0.000 0.816 311 L CB 1.571 43.550 42.059 -0.134 0.000 1.278 311 L HN 0.479 nan 8.230 nan 0.000 0.431 312 K N 1.041 121.371 120.400 -0.118 0.000 2.286 312 K HA 0.244 4.516 4.320 -0.079 0.000 0.203 312 K C 0.073 176.458 176.600 -0.358 0.000 1.078 312 K CA 0.155 56.288 56.287 -0.257 0.000 0.957 312 K CB 0.788 33.095 32.500 -0.323 0.000 1.018 312 K HN 0.554 nan 8.250 nan 0.000 0.484 313 S N -0.997 114.518 115.700 -0.307 0.000 2.625 313 S HA 0.238 4.661 4.470 -0.079 0.000 0.271 313 S C -0.261 174.369 174.600 0.050 0.000 1.161 313 S CA -0.736 57.360 58.200 -0.173 0.000 0.820 313 S CB 1.272 64.338 63.200 -0.223 0.000 1.137 313 S HN 0.189 nan 8.310 nan 0.000 0.470 314 M N 1.372 121.006 119.600 0.056 0.000 2.686 314 M HA 0.067 4.500 4.480 -0.079 0.000 0.246 314 M C 0.575 177.016 176.300 0.235 0.000 1.096 314 M CA 1.324 56.721 55.300 0.161 0.000 1.076 314 M CB -0.171 32.465 32.600 0.059 0.000 1.504 314 M HN 0.698 nan 8.290 nan 0.000 0.524 315 D N -1.124 119.434 120.400 0.262 0.000 2.407 315 D HA -0.011 4.581 4.640 -0.079 0.000 0.208 315 D C 0.185 176.560 176.300 0.126 0.000 1.083 315 D CA 0.523 54.632 54.000 0.181 0.000 0.844 315 D CB 0.246 41.134 40.800 0.147 0.000 0.967 315 D HN 0.427 nan 8.370 nan 0.000 0.506 316 H N -0.783 118.334 119.070 0.078 0.000 2.592 316 H HA 0.243 4.751 4.556 -0.080 0.000 0.279 316 H C -0.650 174.760 175.328 0.136 0.000 1.089 316 H CA -0.245 55.848 56.048 0.074 0.000 1.150 316 H CB -0.049 29.739 29.762 0.044 0.000 1.575 316 H HN 0.051 nan 8.280 nan 0.000 0.547 317 F N -0.721 119.225 119.950 -0.005 0.000 2.619 317 F HA 0.514 4.993 4.527 -0.080 0.000 0.308 317 F C -1.733 174.008 175.800 -0.098 0.000 1.097 317 F CA -1.455 56.472 58.000 -0.121 0.000 0.953 317 F CB 1.630 40.426 39.000 -0.340 0.000 1.287 317 F HN -0.281 nan 8.300 nan 0.000 0.446 318 D N 2.843 122.842 120.400 -0.669 0.000 2.280 318 D HA 0.155 4.748 4.640 -0.079 0.000 0.243 318 D C -0.919 174.714 176.300 -1.112 0.000 1.129 318 D CA 0.313 53.909 54.000 -0.673 0.000 0.848 318 D CB 1.290 41.937 40.800 -0.256 0.000 1.107 318 D HN 0.593 nan 8.370 nan 0.000 0.471 319 D N 3.356 123.157 120.400 -0.999 0.000 2.517 319 D HA 0.091 4.684 4.640 -0.079 0.000 0.220 319 D C -0.390 175.817 176.300 -0.154 0.000 1.158 319 D CA -0.305 53.370 54.000 -0.541 0.000 0.992 319 D CB -0.121 40.628 40.800 -0.085 0.000 1.058 319 D HN 0.134 nan 8.370 nan 0.000 0.516 320 I N 1.055 121.568 120.570 -0.095 0.000 3.100 320 I HA 0.466 4.589 4.170 -0.079 0.000 0.312 320 I C 1.976 178.094 176.117 0.002 0.000 1.063 320 I CA -0.857 60.424 61.300 -0.031 0.000 1.031 320 I CB 0.478 38.470 38.000 -0.013 0.000 1.243 320 I HN 0.435 nan 8.210 nan 0.000 0.483 321 G N 3.634 112.428 108.800 -0.011 0.000 2.475 321 G HA2 -0.203 3.709 3.960 -0.079 0.000 1.007 321 G HA3 -0.203 3.709 3.960 -0.079 0.000 1.007 321 G C -2.552 172.329 174.900 -0.032 0.000 1.361 321 G CA -0.033 45.057 45.100 -0.017 0.000 0.856 321 G HN 0.454 nan 8.290 nan 0.000 0.569 322 P HA 0.450 nan 4.420 nan 0.000 0.277 322 P C -0.258 177.075 177.300 0.054 0.000 1.240 322 P CA 0.459 63.549 63.100 -0.016 0.000 0.798 322 P CB 1.642 33.348 31.700 0.010 0.000 0.979 323 S N -0.266 115.464 115.700 0.049 0.000 2.643 323 S HA 0.548 4.971 4.470 -0.079 0.000 0.266 323 S C -1.528 173.144 174.600 0.120 0.000 1.130 323 S CA -0.752 57.541 58.200 0.154 0.000 0.817 323 S CB 0.475 63.857 63.200 0.302 0.000 1.107 323 S HN 0.107 nan 8.310 nan 0.000 0.471 324 V N 1.039 121.044 119.914 0.151 0.000 2.588 324 V HA 0.746 4.819 4.120 -0.079 0.000 0.304 324 V C -0.986 175.225 176.094 0.196 0.000 1.042 324 V CA -0.565 61.797 62.300 0.103 0.000 0.877 324 V CB 1.580 33.360 31.823 -0.070 0.000 0.996 324 V HN 0.865 nan 8.190 nan 0.000 0.425 325 V N 5.586 125.653 119.914 0.255 0.000 2.483 325 V HA 0.488 4.560 4.120 -0.079 0.000 0.297 325 V C -0.271 175.900 176.094 0.128 0.000 1.027 325 V CA -0.408 62.017 62.300 0.209 0.000 0.855 325 V CB 1.769 33.712 31.823 0.200 0.000 0.995 325 V HN 0.927 nan 8.190 nan 0.000 0.424 326 M N 5.177 124.841 119.600 0.107 0.000 2.088 326 M HA 0.803 5.236 4.480 -0.079 0.000 0.346 326 M C -0.358 176.006 176.300 0.107 0.000 1.111 326 M CA -0.115 55.258 55.300 0.122 0.000 1.017 326 M CB 0.882 33.571 32.600 0.148 0.000 1.568 326 M HN 0.821 nan 8.290 nan 0.000 0.445 327 A N 3.051 125.885 122.820 0.023 0.000 2.566 327 A HA 0.861 5.133 4.320 -0.079 0.000 0.292 327 A C -0.878 176.670 177.584 -0.060 0.000 1.112 327 A CA -0.661 51.343 52.037 -0.056 0.000 0.707 327 A CB 1.690 20.607 19.000 -0.138 0.000 1.302 327 A HN 0.814 nan 8.150 nan 0.000 0.409 328 S N 0.753 116.409 115.700 -0.072 0.000 2.718 328 S HA 0.861 5.283 4.470 -0.079 0.000 0.300 328 S C -2.808 171.743 174.600 -0.081 0.000 1.117 328 S CA -1.511 56.639 58.200 -0.082 0.000 1.002 328 S CB 1.450 64.668 63.200 0.030 0.000 1.092 328 S HN 0.628 nan 8.310 nan 0.000 0.542 329 P HA 0.221 nan 4.420 nan 0.000 0.274 329 P C 0.940 177.851 177.300 -0.648 0.000 1.231 329 P CA -0.180 62.804 63.100 -0.192 0.000 0.790 329 P CB 0.425 32.199 31.700 0.123 0.000 0.951 330 G N 1.529 109.289 108.800 -1.734 0.000 2.432 330 G HA2 -0.191 3.722 3.960 -0.079 0.000 0.219 330 G HA3 -0.191 3.722 3.960 -0.079 0.000 0.219 330 G C 1.256 175.750 174.900 -0.676 0.000 1.135 330 G CA 0.492 44.843 45.100 -1.249 0.000 0.767 330 G HN 0.444 nan 8.290 nan 0.000 0.550 331 M N -0.174 119.092 119.600 -0.557 0.000 2.494 331 M HA 0.341 4.773 4.480 -0.079 0.000 0.232 331 M C 0.715 176.966 176.300 -0.081 0.000 1.137 331 M CA 0.020 55.270 55.300 -0.084 0.000 1.012 331 M CB -0.002 32.719 32.600 0.201 0.000 1.567 331 M HN 0.138 nan 8.290 nan 0.000 0.486 332 M N -0.705 118.809 119.600 -0.143 0.000 2.461 332 M HA -0.312 4.121 4.480 -0.079 0.000 0.203 332 M C 0.434 176.699 176.300 -0.059 0.000 0.428 332 M CA 0.519 55.747 55.300 -0.120 0.000 0.509 332 M CB -1.968 30.511 32.600 -0.201 0.000 1.851 332 M HN 0.292 nan 8.290 nan 0.000 0.834 333 Q N -0.030 119.777 119.800 0.011 0.000 2.123 333 Q HA 0.049 4.342 4.340 -0.079 0.000 0.199 333 Q C 1.306 177.317 176.000 0.019 0.000 0.966 333 Q CA 1.497 57.320 55.803 0.033 0.000 0.845 333 Q CB 0.239 29.031 28.738 0.090 0.000 0.907 333 Q HN 0.893 nan 8.270 nan 0.000 0.439 334 S N -2.870 112.843 115.700 0.021 0.000 2.873 334 S HA 0.734 5.156 4.470 -0.079 0.000 0.303 334 S C 0.302 174.898 174.600 -0.007 0.000 1.222 334 S CA -0.568 57.636 58.200 0.006 0.000 0.923 334 S CB 0.640 63.846 63.200 0.010 0.000 1.286 334 S HN 0.610 nan 8.310 nan 0.000 0.571 335 G N 0.458 109.248 108.800 -0.017 0.000 2.645 335 G HA2 -0.105 3.807 3.960 -0.079 0.000 0.239 335 G HA3 -0.105 3.807 3.960 -0.079 0.000 0.239 335 G C 0.351 175.214 174.900 -0.062 0.000 1.331 335 G CA 0.238 45.317 45.100 -0.035 0.000 0.890 335 G HN 1.586 nan 8.290 nan 0.000 0.572 336 L N 1.275 122.445 121.223 -0.089 0.000 2.056 336 L HA 0.051 4.344 4.340 -0.079 0.000 0.207 336 L C 3.300 180.078 176.870 -0.153 0.000 1.078 336 L CA 3.324 58.084 54.840 -0.132 0.000 0.749 336 L CB -1.022 40.938 42.059 -0.166 0.000 0.901 336 L HN 1.385 nan 8.230 nan 0.000 0.433 337 S N -0.558 115.065 115.700 -0.129 0.000 2.370 337 S HA -0.293 4.130 4.470 -0.079 0.000 0.226 337 S C 2.229 176.781 174.600 -0.081 0.000 1.033 337 S CA 1.328 59.455 58.200 -0.122 0.000 1.011 337 S CB -0.610 62.520 63.200 -0.117 0.000 0.852 337 S HN 0.495 nan 8.310 nan 0.000 0.457 338 R N 1.549 122.014 120.500 -0.058 0.000 2.090 338 R HA 0.122 4.414 4.340 -0.079 0.000 0.228 338 R C 2.123 178.437 176.300 0.024 0.000 1.110 338 R CA 1.826 57.928 56.100 0.004 0.000 0.973 338 R CB -0.865 29.430 30.300 -0.009 0.000 0.869 338 R HN 0.675 nan 8.270 nan 0.000 0.440 339 E N 0.037 120.203 120.200 -0.055 0.000 2.051 339 E HA -0.150 4.152 4.350 -0.079 0.000 0.192 339 E C 1.958 178.446 176.600 -0.188 0.000 0.991 339 E CA 1.549 57.898 56.400 -0.085 0.000 0.799 339 E CB -0.157 29.487 29.700 -0.093 0.000 0.748 339 E HN 0.277 nan 8.360 nan 0.000 0.449 340 L N 0.127 121.158 121.223 -0.321 0.000 2.017 340 L HA -0.180 4.112 4.340 -0.079 0.000 0.208 340 L C 2.462 178.963 176.870 -0.616 0.000 1.073 340 L CA 1.057 55.458 54.840 -0.731 0.000 0.745 340 L CB -0.471 41.034 42.059 -0.923 0.000 0.894 340 L HN 0.161 nan 8.230 nan 0.000 0.432 341 F N 1.242 120.984 119.950 -0.347 0.000 2.091 341 F HA -0.266 4.213 4.527 -0.081 0.000 0.299 341 F C 2.426 178.188 175.800 -0.064 0.000 1.103 341 F CA 1.860 59.783 58.000 -0.128 0.000 1.228 341 F CB -0.187 38.774 39.000 -0.065 0.000 0.984 341 F HN 0.065 nan 8.300 nan 0.000 0.477 342 E N -0.621 119.539 120.200 -0.066 0.000 2.204 342 E HA -0.146 4.157 4.350 -0.079 0.000 0.194 342 E C 2.168 178.687 176.600 -0.135 0.000 0.989 342 E CA 1.206 57.544 56.400 -0.102 0.000 0.824 342 E CB -0.137 29.579 29.700 0.026 0.000 0.756 342 E HN 0.360 nan 8.360 nan 0.000 0.477 343 S N -0.431 115.173 115.700 -0.160 0.000 2.478 343 S HA -0.031 4.392 4.470 -0.079 0.000 0.222 343 S C 0.754 175.456 174.600 0.170 0.000 1.008 343 S CA 0.265 58.435 58.200 -0.049 0.000 0.928 343 S CB 0.084 63.222 63.200 -0.103 0.000 0.781 343 S HN 0.395 nan 8.310 nan 0.000 0.518 344 W N 0.404 121.623 121.300 -0.135 0.000 2.975 344 W HA 0.272 4.882 4.660 -0.084 0.000 0.316 344 W C 2.135 178.523 176.519 -0.219 0.000 1.131 344 W CA -1.320 55.945 57.345 -0.132 0.000 1.624 344 W CB -1.692 27.726 29.460 -0.071 0.000 1.038 344 W HN 0.404 nan 8.180 nan 0.000 0.571 345 C N 0.240 119.415 119.300 -0.209 0.000 2.419 345 C HA -0.116 4.296 4.460 -0.079 0.000 0.283 345 C C 2.436 177.337 174.990 -0.148 0.000 1.373 345 C CA 1.624 60.428 59.018 -0.357 0.000 1.781 345 C CB -1.768 25.466 27.740 -0.844 0.000 1.886 345 C HN 0.343 nan 8.230 nan 0.000 0.520 346 T N -3.414 111.091 114.554 -0.082 0.000 3.113 346 T HA 0.044 4.346 4.350 -0.079 0.000 0.256 346 T C 0.265 174.951 174.700 -0.023 0.000 1.131 346 T CA 0.780 62.856 62.100 -0.040 0.000 1.074 346 T CB -0.408 68.446 68.868 -0.023 0.000 0.944 346 T HN 0.591 nan 8.240 nan 0.000 0.516 347 D N 1.827 122.215 120.400 -0.021 0.000 2.329 347 D HA 0.189 4.781 4.640 -0.079 0.000 0.232 347 D C 1.123 177.404 176.300 -0.031 0.000 1.088 347 D CA -0.499 53.485 54.000 -0.027 0.000 0.835 347 D CB 1.710 42.486 40.800 -0.039 0.000 1.078 347 D HN 0.444 nan 8.370 nan 0.000 0.495 348 K N 2.993 123.377 120.400 -0.027 0.000 2.360 348 K HA -0.091 4.181 4.320 -0.079 0.000 0.201 348 K C 1.294 177.874 176.600 -0.034 0.000 1.046 348 K CA 0.713 56.986 56.287 -0.024 0.000 0.945 348 K CB 0.267 32.756 32.500 -0.018 0.000 0.750 348 K HN 0.230 nan 8.250 nan 0.000 0.464 349 R N 0.711 121.182 120.500 -0.048 0.000 2.148 349 R HA 0.052 4.345 4.340 -0.079 0.000 0.223 349 R C 0.352 176.605 176.300 -0.078 0.000 1.088 349 R CA 0.433 56.497 56.100 -0.061 0.000 0.985 349 R CB -0.211 30.045 30.300 -0.073 0.000 0.880 349 R HN 0.290 nan 8.270 nan 0.000 0.451 350 N N 0.073 118.720 118.700 -0.088 0.000 2.347 350 N HA 0.287 4.979 4.740 -0.079 0.000 0.253 350 N C 0.070 175.567 175.510 -0.023 0.000 1.274 350 N CA 0.427 53.418 53.050 -0.098 0.000 0.941 350 N CB 1.039 39.467 38.487 -0.098 0.000 1.200 350 N HN 0.182 nan 8.380 nan 0.000 0.514 351 G N -1.626 107.188 108.800 0.023 0.000 2.667 351 G HA2 0.447 4.359 3.960 -0.079 0.000 0.294 351 G HA3 0.447 4.359 3.960 -0.079 0.000 0.294 351 G C -1.791 173.180 174.900 0.117 0.000 1.467 351 G CA -0.392 44.738 45.100 0.051 0.000 0.852 351 G HN 0.407 nan 8.290 nan 0.000 0.521 352 V N 1.640 121.622 119.914 0.112 0.000 2.680 352 V HA 0.791 4.863 4.120 -0.079 0.000 0.309 352 V C -0.844 175.279 176.094 0.048 0.000 1.052 352 V CA -1.037 61.345 62.300 0.137 0.000 0.908 352 V CB 1.588 33.538 31.823 0.212 0.000 1.001 352 V HN 0.624 nan 8.190 nan 0.000 0.431 353 I N 7.374 127.989 120.570 0.074 0.000 2.420 353 I HA 0.403 4.526 4.170 -0.079 0.000 0.282 353 I C -0.505 175.684 176.117 0.120 0.000 1.019 353 I CA -0.587 60.760 61.300 0.078 0.000 1.130 353 I CB 1.563 39.653 38.000 0.151 0.000 1.262 353 I HN 0.372 nan 8.210 nan 0.000 0.454 354 I N 5.292 125.911 120.570 0.083 0.000 2.436 354 I HA 0.137 4.259 4.170 -0.079 0.000 0.289 354 I C 1.237 177.461 176.117 0.179 0.000 1.083 354 I CA 0.385 61.752 61.300 0.111 0.000 1.372 354 I CB 0.998 39.071 38.000 0.122 0.000 1.408 354 I HN 0.654 nan 8.210 nan 0.000 0.516 355 A N 5.242 128.174 122.820 0.186 0.000 2.465 355 A HA 0.614 4.886 4.320 -0.079 0.000 0.255 355 A C 0.864 178.616 177.584 0.281 0.000 1.274 355 A CA 0.134 52.331 52.037 0.268 0.000 0.920 355 A CB 0.033 19.146 19.000 0.189 0.000 1.033 355 A HN 0.786 nan 8.150 nan 0.000 0.516 356 G N -1.902 107.039 108.800 0.235 0.000 2.725 356 G HA2 0.437 4.350 3.960 -0.079 0.000 0.288 356 G HA3 0.437 4.350 3.960 -0.079 0.000 0.288 356 G C -1.253 173.832 174.900 0.308 0.000 1.399 356 G CA -0.717 44.564 45.100 0.302 0.000 0.859 356 G HN 0.153 nan 8.290 nan 0.000 0.479 357 Y N -0.208 120.279 120.300 0.312 0.000 2.425 357 Y HA 0.426 4.928 4.550 -0.080 0.000 0.331 357 Y C 0.050 176.080 175.900 0.216 0.000 1.157 357 Y CA -0.250 58.015 58.100 0.275 0.000 1.372 357 Y CB 0.546 39.199 38.460 0.321 0.000 1.253 357 Y HN 0.425 nan 8.280 nan 0.000 0.536 358 C N 7.139 126.111 119.300 -0.547 0.000 2.319 358 C HA 0.504 4.916 4.460 -0.079 0.000 0.323 358 C C -0.342 174.410 174.990 -0.397 0.000 1.277 358 C CA -1.300 57.552 59.018 -0.277 0.000 1.517 358 C CB -0.047 27.617 27.740 -0.127 0.000 2.206 358 C HN 0.690 nan 8.230 nan 0.000 0.486 359 V N 4.090 123.965 119.914 -0.064 0.000 2.924 359 V HA 0.125 4.197 4.120 -0.079 0.000 0.305 359 V C 0.576 176.711 176.094 0.067 0.000 1.073 359 V CA -0.187 62.143 62.300 0.050 0.000 1.098 359 V CB 0.423 32.297 31.823 0.085 0.000 1.000 359 V HN 0.733 nan 8.190 nan 0.000 0.484 360 E N 2.347 122.616 120.200 0.116 0.000 2.437 360 E HA 0.218 4.521 4.350 -0.079 0.000 0.263 360 E C 1.270 177.953 176.600 0.138 0.000 1.030 360 E CA 0.976 57.443 56.400 0.112 0.000 0.934 360 E CB 0.146 29.919 29.700 0.122 0.000 0.943 360 E HN 1.089 nan 8.360 nan 0.000 0.444 361 G N 1.875 110.716 108.800 0.068 0.000 2.195 361 G HA2 -0.289 3.623 3.960 -0.079 0.000 0.246 361 G HA3 -0.289 3.623 3.960 -0.079 0.000 0.246 361 G C 0.531 175.456 174.900 0.041 0.000 0.984 361 G CA 0.614 45.735 45.100 0.034 0.000 0.633 361 G HN 0.790 nan 8.290 nan 0.000 0.525 362 T N -1.384 113.208 114.554 0.063 0.000 2.927 362 T HA 0.669 4.972 4.350 -0.079 0.000 0.281 362 T C 1.500 176.221 174.700 0.036 0.000 0.998 362 T CA -0.143 61.989 62.100 0.054 0.000 1.019 362 T CB 1.872 70.783 68.868 0.073 0.000 1.061 362 T HN 0.548 nan 8.240 nan 0.000 0.518 363 L N 1.266 122.491 121.223 0.004 0.000 2.056 363 L HA 0.044 4.336 4.340 -0.079 0.000 0.207 363 L C 2.660 179.491 176.870 -0.065 0.000 1.078 363 L CA 2.547 57.375 54.840 -0.020 0.000 0.749 363 L CB -1.863 40.130 42.059 -0.110 0.000 0.901 363 L HN 0.966 nan 8.230 nan 0.000 0.433 364 A N 0.066 122.830 122.820 -0.093 0.000 1.908 364 A HA -0.239 4.033 4.320 -0.079 0.000 0.218 364 A C 2.336 179.902 177.584 -0.030 0.000 1.181 364 A CA 1.779 53.760 52.037 -0.094 0.000 0.627 364 A CB -0.549 18.409 19.000 -0.070 0.000 0.818 364 A HN 0.362 nan 8.150 nan 0.000 0.445 365 K N -0.497 119.899 120.400 -0.006 0.000 2.025 365 K HA -0.183 4.090 4.320 -0.079 0.000 0.207 365 K C 1.998 178.623 176.600 0.043 0.000 1.049 365 K CA 1.860 58.145 56.287 -0.003 0.000 0.933 365 K CB -0.687 31.808 32.500 -0.008 0.000 0.714 365 K HN 0.821 nan 8.250 nan 0.000 0.438 366 H N 0.149 119.202 119.070 -0.027 0.000 2.352 366 H HA -0.097 4.411 4.556 -0.079 0.000 0.299 366 H C 1.811 177.146 175.328 0.011 0.000 1.097 366 H CA 1.356 57.398 56.048 -0.009 0.000 1.311 366 H CB 0.279 30.032 29.762 -0.014 0.000 1.377 366 H HN 0.020 nan 8.280 nan 0.000 0.504 367 I N 1.388 121.855 120.570 -0.171 0.000 2.335 367 I HA -0.290 3.833 4.170 -0.079 0.000 0.251 367 I C 2.532 178.631 176.117 -0.031 0.000 1.129 367 I CA 1.103 62.300 61.300 -0.171 0.000 1.402 367 I CB -0.947 36.980 38.000 -0.122 0.000 1.069 367 I HN 0.427 nan 8.210 nan 0.000 0.424 368 M N 0.182 119.812 119.600 0.051 0.000 2.460 368 M HA -0.106 4.327 4.480 -0.079 0.000 0.263 368 M C 2.010 178.342 176.300 0.052 0.000 1.071 368 M CA 1.300 56.713 55.300 0.188 0.000 1.096 368 M CB -0.495 32.159 32.600 0.090 0.000 1.408 368 M HN 0.306 nan 8.290 nan 0.000 0.463 369 S N -0.195 115.490 115.700 -0.025 0.000 2.607 369 S HA -0.006 4.416 4.470 -0.079 0.000 0.224 369 S C 0.249 174.838 174.600 -0.019 0.000 0.969 369 S CA -0.015 58.170 58.200 -0.024 0.000 0.927 369 S CB -0.533 62.664 63.200 -0.006 0.000 0.772 369 S HN 0.562 nan 8.310 nan 0.000 0.533 370 E N 1.763 121.954 120.200 -0.016 0.000 2.240 370 E HA -0.112 4.191 4.350 -0.079 0.000 0.194 370 E C -2.314 174.274 176.600 -0.020 0.000 1.385 370 E CA 0.317 56.719 56.400 0.004 0.000 0.686 370 E CB -1.544 28.183 29.700 0.045 0.000 1.125 370 E HN 0.620 nan 8.360 nan 0.000 0.359 371 P HA 0.036 nan 4.420 nan 0.000 0.274 371 P C 0.501 177.814 177.300 0.021 0.000 1.231 371 P CA -0.008 63.076 63.100 -0.027 0.000 0.790 371 P CB 1.126 32.769 31.700 -0.094 0.000 0.951 372 E N 0.622 120.849 120.200 0.046 0.000 2.106 372 E HA -0.117 4.185 4.350 -0.079 0.000 0.192 372 E C 0.140 176.773 176.600 0.056 0.000 0.984 372 E CA 1.521 57.948 56.400 0.045 0.000 0.806 372 E CB 0.214 29.940 29.700 0.043 0.000 0.750 372 E HN 0.553 nan 8.360 nan 0.000 0.458 373 E N -1.242 119.007 120.200 0.081 0.000 2.416 373 E HA 0.459 4.761 4.350 -0.079 0.000 0.273 373 E C -0.977 175.718 176.600 0.158 0.000 0.935 373 E CA -0.931 55.526 56.400 0.096 0.000 0.784 373 E CB 1.849 31.596 29.700 0.079 0.000 1.301 373 E HN 0.035 nan 8.360 nan 0.000 0.454 374 I N -2.751 117.923 120.570 0.174 0.000 3.108 374 I HA 0.558 4.680 4.170 -0.079 0.000 0.312 374 I C -0.468 175.757 176.117 0.180 0.000 1.095 374 I CA -0.576 60.877 61.300 0.255 0.000 1.000 374 I CB 1.889 40.110 38.000 0.368 0.000 1.229 374 I HN 0.227 nan 8.210 nan 0.000 0.454 375 T N 1.930 116.585 114.554 0.167 0.000 2.770 375 T HA 0.400 4.702 4.350 -0.079 0.000 0.297 375 T C 0.087 174.847 174.700 0.100 0.000 0.997 375 T CA -0.330 61.828 62.100 0.097 0.000 0.949 375 T CB 0.393 69.288 68.868 0.045 0.000 0.941 375 T HN 0.732 nan 8.240 nan 0.000 0.457 376 T N 4.202 118.806 114.554 0.082 0.000 2.926 376 T HA 0.083 4.385 4.350 -0.079 0.000 0.307 376 T C 1.967 176.695 174.700 0.048 0.000 1.059 376 T CA -0.209 61.934 62.100 0.072 0.000 1.122 376 T CB 0.361 69.257 68.868 0.048 0.000 0.972 376 T HN 0.548 nan 8.240 nan 0.000 0.545 377 M N 1.912 121.537 119.600 0.042 0.000 2.195 377 M HA -0.124 4.309 4.480 -0.079 0.000 0.260 377 M C 2.319 178.627 176.300 0.012 0.000 1.066 377 M CA 1.478 56.791 55.300 0.022 0.000 1.089 377 M CB -0.398 32.211 32.600 0.015 0.000 1.377 377 M HN 0.720 nan 8.290 nan 0.000 0.411 378 S N -0.970 114.739 115.700 0.014 0.000 2.603 378 S HA 0.256 4.678 4.470 -0.079 0.000 0.220 378 S C 1.484 176.089 174.600 0.009 0.000 0.967 378 S CA 0.388 58.593 58.200 0.008 0.000 0.920 378 S CB -0.046 63.158 63.200 0.007 0.000 0.773 378 S HN 0.685 nan 8.310 nan 0.000 0.529 379 G N 0.498 109.307 108.800 0.014 0.000 2.194 379 G HA2 -0.287 3.625 3.960 -0.079 0.000 0.236 379 G HA3 -0.287 3.625 3.960 -0.079 0.000 0.236 379 G C -0.102 174.809 174.900 0.019 0.000 0.987 379 G CA 0.148 45.256 45.100 0.014 0.000 0.635 379 G HN 0.731 nan 8.290 nan 0.000 0.520 380 Q N 0.656 120.469 119.800 0.022 0.000 2.394 380 Q HA 0.438 4.730 4.340 -0.079 0.000 0.248 380 Q C -0.215 175.805 176.000 0.034 0.000 0.992 380 Q CA -0.070 55.748 55.803 0.023 0.000 0.888 380 Q CB 0.367 29.117 28.738 0.020 0.000 1.257 380 Q HN 0.121 nan 8.270 nan 0.000 0.462 381 K N 4.032 124.451 120.400 0.032 0.000 2.240 381 K HA 0.435 4.708 4.320 -0.079 0.000 0.271 381 K C -0.797 175.825 176.600 0.037 0.000 1.018 381 K CA -0.299 56.013 56.287 0.041 0.000 0.874 381 K CB 0.862 33.384 32.500 0.035 0.000 1.098 381 K HN 0.579 nan 8.250 nan 0.000 0.458 382 L N 4.765 126.016 121.223 0.046 0.000 2.381 382 L HA 0.446 4.739 4.340 -0.079 0.000 0.268 382 L C -2.250 174.640 176.870 0.033 0.000 0.997 382 L CA -2.229 52.627 54.840 0.027 0.000 0.818 382 L CB 2.582 44.646 42.059 0.008 0.000 1.310 382 L HN 0.325 nan 8.230 nan 0.000 0.416 383 P HA 0.075 nan 4.420 nan 0.000 0.279 383 P C -0.876 176.430 177.300 0.010 0.000 1.239 383 P CA -0.507 62.605 63.100 0.021 0.000 0.789 383 P CB 1.628 33.336 31.700 0.013 0.000 0.933 384 L N 4.486 125.727 121.223 0.030 0.000 2.282 384 L HA 0.210 4.502 4.340 -0.079 0.000 0.287 384 L C 0.948 177.829 176.870 0.018 0.000 1.075 384 L CA 0.544 55.403 54.840 0.031 0.000 0.839 384 L CB -0.038 42.072 42.059 0.085 0.000 1.219 384 L HN 0.196 nan 8.230 nan 0.000 0.434 385 K N 4.492 124.889 120.400 -0.005 0.000 2.370 385 K HA 0.190 4.463 4.320 -0.079 0.000 0.194 385 K C 0.504 177.103 176.600 -0.002 0.000 1.070 385 K CA 0.256 56.542 56.287 -0.002 0.000 0.998 385 K CB -0.012 32.482 32.500 -0.010 0.000 0.911 385 K HN 0.729 nan 8.250 nan 0.000 0.533 386 M N 1.648 121.246 119.600 -0.004 0.000 2.248 386 M HA 0.122 4.555 4.480 -0.079 0.000 0.337 386 M C 0.359 176.674 176.300 0.025 0.000 1.121 386 M CA -0.018 55.288 55.300 0.009 0.000 1.155 386 M CB 0.543 33.158 32.600 0.025 0.000 1.514 386 M HN -0.056 nan 8.290 nan 0.000 0.452 387 S N 2.064 117.771 115.700 0.010 0.000 2.593 387 S HA 0.547 4.969 4.470 -0.079 0.000 0.269 387 S C -0.238 174.356 174.600 -0.010 0.000 1.334 387 S CA -0.910 57.286 58.200 -0.006 0.000 1.015 387 S CB 1.095 64.279 63.200 -0.027 0.000 0.912 387 S HN 0.666 nan 8.310 nan 0.000 0.541 388 V N 2.102 121.974 119.914 -0.070 0.000 2.525 388 V HA 0.506 4.579 4.120 -0.079 0.000 0.299 388 V C -0.819 174.991 176.094 -0.474 0.000 1.034 388 V CA -0.681 61.522 62.300 -0.161 0.000 0.863 388 V CB 1.621 33.401 31.823 -0.072 0.000 0.999 388 V HN 0.977 nan 8.190 nan 0.000 0.423 389 D N 3.040 123.119 120.400 -0.536 0.000 2.527 389 D HA 0.564 5.156 4.640 -0.079 0.000 0.233 389 D C -1.682 174.196 176.300 -0.703 0.000 1.063 389 D CA -0.223 53.331 54.000 -0.743 0.000 0.880 389 D CB 2.999 43.639 40.800 -0.267 0.000 1.457 389 D HN 0.506 nan 8.370 nan 0.000 0.475 390 Y N 0.266 120.591 120.300 0.042 0.000 2.326 390 Y HA 0.572 5.075 4.550 -0.079 0.000 0.329 390 Y C -0.148 175.766 175.900 0.023 0.000 0.973 390 Y CA -0.989 57.131 58.100 0.033 0.000 1.162 390 Y CB 1.082 39.535 38.460 -0.011 0.000 1.147 390 Y HN 0.097 nan 8.280 nan 0.000 0.456 391 I N 2.719 123.398 120.570 0.182 0.000 2.497 391 I HA 0.272 4.394 4.170 -0.079 0.000 0.284 391 I C -0.497 175.622 176.117 0.003 0.000 1.060 391 I CA -0.726 60.623 61.300 0.081 0.000 1.071 391 I CB 1.901 40.036 38.000 0.225 0.000 1.216 391 I HN 0.540 nan 8.210 nan 0.000 0.442 392 S N 5.228 120.823 115.700 -0.174 0.000 2.537 392 S HA 0.276 4.699 4.470 -0.079 0.000 0.286 392 S C -0.037 174.384 174.600 -0.298 0.000 1.299 392 S CA 0.354 58.499 58.200 -0.092 0.000 1.067 392 S CB 0.284 63.433 63.200 -0.084 0.000 0.864 392 S HN 0.512 nan 8.310 nan 0.000 0.494 393 F N 0.091 120.156 119.950 0.192 0.000 3.051 393 F HA 0.102 4.586 4.527 -0.071 0.000 0.341 393 F C 1.754 177.644 175.800 0.149 0.000 1.227 393 F CA -0.377 57.692 58.000 0.115 0.000 1.030 393 F CB -0.415 38.567 39.000 -0.031 0.000 1.381 393 F HN 0.583 nan 8.300 nan 0.000 0.507 394 S N 0.659 116.602 115.700 0.404 0.000 2.547 394 S HA 0.244 4.666 4.470 -0.079 0.000 0.235 394 S C 1.421 176.123 174.600 0.169 0.000 0.980 394 S CA 0.436 58.857 58.200 0.368 0.000 0.941 394 S CB -0.401 63.150 63.200 0.584 0.000 0.763 394 S HN 0.907 nan 8.310 nan 0.000 0.532 395 A N 0.274 123.176 122.820 0.135 0.000 2.546 395 A HA -0.143 4.130 4.320 -0.079 0.000 0.295 395 A C 0.016 177.454 177.584 -0.243 0.000 1.455 395 A CA 0.815 52.828 52.037 -0.039 0.000 0.730 395 A CB -2.572 16.381 19.000 -0.078 0.000 1.111 395 A HN 0.847 nan 8.150 nan 0.000 0.411 396 H N -0.637 118.294 119.070 -0.231 0.000 2.834 396 H HA 0.710 5.219 4.556 -0.078 0.000 0.369 396 H C 0.809 175.790 175.328 -0.578 0.000 1.174 396 H CA 0.217 55.894 56.048 -0.619 0.000 1.165 396 H CB 1.242 30.282 29.762 -1.203 0.000 1.820 396 H HN 0.648 nan 8.280 nan 0.000 0.558 397 T N -0.684 113.528 114.554 -0.570 0.000 2.899 397 T HA 0.226 4.529 4.350 -0.079 0.000 0.295 397 T C 0.128 174.768 174.700 -0.100 0.000 1.033 397 T CA -0.949 60.872 62.100 -0.466 0.000 1.084 397 T CB 0.780 69.159 68.868 -0.816 0.000 0.979 397 T HN 0.640 nan 8.240 nan 0.000 0.532 398 D N 0.438 120.867 120.400 0.048 0.000 2.564 398 D HA 0.136 4.728 4.640 -0.079 0.000 0.273 398 D C 1.043 177.442 176.300 0.165 0.000 1.192 398 D CA -1.124 53.027 54.000 0.252 0.000 1.080 398 D CB -0.002 40.944 40.800 0.244 0.000 1.160 398 D HN 0.516 nan 8.370 nan 0.000 0.607 399 Y N -0.577 119.800 120.300 0.127 0.000 2.165 399 Y HA -0.244 4.258 4.550 -0.079 0.000 0.286 399 Y C 2.379 178.323 175.900 0.074 0.000 1.155 399 Y CA 2.004 60.159 58.100 0.091 0.000 1.164 399 Y CB 0.046 38.551 38.460 0.076 0.000 0.978 399 Y HN 0.240 nan 8.280 nan 0.000 0.513 400 Q N 0.716 120.551 119.800 0.058 0.000 2.084 400 Q HA -0.237 4.055 4.340 -0.079 0.000 0.202 400 Q C 2.093 178.047 176.000 -0.078 0.000 0.978 400 Q CA 2.183 57.973 55.803 -0.021 0.000 0.844 400 Q CB -0.316 28.460 28.738 0.064 0.000 0.898 400 Q HN 0.679 nan 8.270 nan 0.000 0.426 401 Q N -1.133 118.636 119.800 -0.053 0.000 2.079 401 Q HA -0.094 4.198 4.340 -0.079 0.000 0.200 401 Q C 2.097 178.072 176.000 -0.040 0.000 0.974 401 Q CA 1.817 57.584 55.803 -0.060 0.000 0.840 401 Q CB -0.063 28.597 28.738 -0.129 0.000 0.898 401 Q HN 0.323 nan 8.270 nan 0.000 0.430 402 T N 0.146 114.645 114.554 -0.092 0.000 2.708 402 T HA -0.181 4.121 4.350 -0.079 0.000 0.266 402 T C 1.970 176.674 174.700 0.007 0.000 1.037 402 T CA 1.437 63.541 62.100 0.006 0.000 1.146 402 T CB -0.363 68.493 68.868 -0.019 0.000 0.865 402 T HN 0.263 nan 8.240 nan 0.000 0.435 403 S N 0.804 116.351 115.700 -0.256 0.000 2.365 403 S HA -0.211 4.211 4.470 -0.079 0.000 0.225 403 S C 2.148 176.736 174.600 -0.020 0.000 1.039 403 S CA 2.123 60.176 58.200 -0.244 0.000 1.033 403 S CB -0.375 62.507 63.200 -0.530 0.000 0.887 403 S HN 0.687 nan 8.310 nan 0.000 0.447 404 E N -0.902 119.300 120.200 0.003 0.000 2.106 404 E HA -0.169 4.133 4.350 -0.079 0.000 0.192 404 E C 1.920 178.596 176.600 0.125 0.000 0.984 404 E CA 1.150 57.585 56.400 0.059 0.000 0.806 404 E CB -0.431 29.301 29.700 0.053 0.000 0.750 404 E HN 0.689 nan 8.360 nan 0.000 0.458 405 F N 1.207 121.168 119.950 0.018 0.000 2.075 405 F HA -0.141 4.338 4.527 -0.079 0.000 0.297 405 F C 2.095 177.904 175.800 0.016 0.000 1.113 405 F CA 1.633 59.660 58.000 0.044 0.000 1.218 405 F CB -0.044 39.043 39.000 0.144 0.000 0.984 405 F HN -0.001 nan 8.300 nan 0.000 0.472 406 I N 0.100 120.777 120.570 0.178 0.000 2.286 406 I HA -0.286 3.837 4.170 -0.079 0.000 0.248 406 I C 2.529 178.657 176.117 0.018 0.000 1.115 406 I CA 1.416 62.752 61.300 0.059 0.000 1.392 406 I CB -0.486 37.587 38.000 0.121 0.000 1.065 406 I HN 0.133 nan 8.210 nan 0.000 0.418 407 R N 1.318 121.873 120.500 0.091 0.000 2.115 407 R HA -0.106 4.186 4.340 -0.079 0.000 0.230 407 R C 2.279 178.590 176.300 0.018 0.000 1.111 407 R CA 1.341 57.516 56.100 0.125 0.000 0.976 407 R CB -0.145 30.229 30.300 0.122 0.000 0.870 407 R HN 0.315 nan 8.270 nan 0.000 0.445 408 A N 0.576 123.365 122.820 -0.052 0.000 1.929 408 A HA -0.016 4.256 4.320 -0.079 0.000 0.216 408 A C 1.989 179.482 177.584 -0.151 0.000 1.176 408 A CA 0.937 52.914 52.037 -0.101 0.000 0.628 408 A CB -0.186 18.731 19.000 -0.139 0.000 0.816 408 A HN 0.350 nan 8.150 nan 0.000 0.444 409 L N -1.856 119.234 121.223 -0.223 0.000 2.354 409 L HA 0.106 4.398 4.340 -0.079 0.000 0.212 409 L C 0.283 177.065 176.870 -0.147 0.000 1.091 409 L CA 0.091 54.796 54.840 -0.225 0.000 0.828 409 L CB -0.199 41.652 42.059 -0.347 0.000 0.973 409 L HN 0.209 nan 8.230 nan 0.000 0.461 410 K N 0.173 120.493 120.400 -0.133 0.000 3.490 410 K HA -0.165 4.108 4.320 -0.079 0.000 0.273 410 K C -2.283 174.231 176.600 -0.143 0.000 0.916 410 K CA -0.240 55.957 56.287 -0.149 0.000 0.718 410 K CB -1.495 30.947 32.500 -0.096 0.000 1.477 410 K HN 0.209 nan 8.250 nan 0.000 0.452 411 P HA 0.099 nan 4.420 nan 0.000 0.276 411 P C -1.948 175.290 177.300 -0.104 0.000 1.235 411 P CA -1.488 61.563 63.100 -0.081 0.000 0.772 411 P CB 0.779 32.449 31.700 -0.050 0.000 0.871 412 P HA -0.135 nan 4.420 nan 0.000 0.219 412 P C -0.062 177.012 177.300 -0.375 0.000 1.146 412 P CA 1.610 64.600 63.100 -0.183 0.000 0.808 412 P CB 0.045 31.692 31.700 -0.088 0.000 0.779 413 H N -1.683 117.410 119.070 0.039 0.000 2.689 413 H HA 0.372 4.881 4.556 -0.079 0.000 0.346 413 H C -0.946 174.430 175.328 0.079 0.000 1.037 413 H CA -0.670 55.436 56.048 0.097 0.000 1.234 413 H CB 2.012 31.829 29.762 0.092 0.000 1.572 413 H HN -0.305 nan 8.280 nan 0.000 0.524 414 V N 5.476 125.525 119.914 0.225 0.000 2.448 414 V HA 0.273 4.346 4.120 -0.079 0.000 0.295 414 V C -0.245 175.988 176.094 0.231 0.000 1.025 414 V CA -0.654 61.745 62.300 0.163 0.000 0.859 414 V CB 1.673 33.555 31.823 0.098 0.000 0.988 414 V HN 0.456 nan 8.190 nan 0.000 0.431 415 I N 5.883 126.544 120.570 0.152 0.000 2.355 415 I HA 0.421 4.544 4.170 -0.079 0.000 0.288 415 I C -0.112 176.076 176.117 0.119 0.000 0.999 415 I CA -0.118 61.261 61.300 0.133 0.000 1.163 415 I CB 1.513 39.535 38.000 0.036 0.000 1.316 415 I HN 0.366 nan 8.210 nan 0.000 0.454 416 L N 7.213 128.513 121.223 0.128 0.000 2.326 416 L HA 0.771 5.064 4.340 -0.079 0.000 0.278 416 L C 0.058 176.993 176.870 0.107 0.000 1.092 416 L CA -0.683 54.227 54.840 0.117 0.000 0.810 416 L CB 0.967 43.095 42.059 0.114 0.000 1.153 416 L HN 0.485 nan 8.230 nan 0.000 0.439 417 V N -1.246 118.742 119.914 0.124 0.000 3.202 417 V HA 0.461 4.533 4.120 -0.079 0.000 0.306 417 V C -0.077 176.130 176.094 0.187 0.000 1.283 417 V CA -0.887 61.493 62.300 0.134 0.000 1.065 417 V CB 1.548 33.462 31.823 0.151 0.000 1.079 417 V HN 0.892 nan 8.190 nan 0.000 0.448 418 H N 0.017 119.104 119.070 0.029 0.000 2.680 418 H HA -0.088 4.421 4.556 -0.080 0.000 0.328 418 H C -0.214 175.073 175.328 -0.069 0.000 1.139 418 H CA 1.310 57.351 56.048 -0.013 0.000 1.124 418 H CB -0.964 28.816 29.762 0.030 0.000 1.584 418 H HN 1.914 nan 8.280 nan 0.000 0.410 419 G N 2.071 110.860 108.800 -0.018 0.000 2.733 419 G HA2 0.361 4.273 3.960 -0.079 0.000 0.297 419 G HA3 0.361 4.273 3.960 -0.079 0.000 0.297 419 G C -0.941 173.971 174.900 0.019 0.000 1.452 419 G CA -0.711 44.382 45.100 -0.012 0.000 0.940 419 G HN 0.288 nan 8.290 nan 0.000 0.547 420 E N 0.865 121.104 120.200 0.064 0.000 2.442 420 E HA -0.035 4.267 4.350 -0.079 0.000 0.262 420 E C 1.334 177.979 176.600 0.075 0.000 1.004 420 E CA 0.007 56.463 56.400 0.093 0.000 0.928 420 E CB 1.556 31.341 29.700 0.142 0.000 0.937 420 E HN 0.660 nan 8.360 nan 0.000 0.446 421 Q N 3.637 123.476 119.800 0.064 0.000 2.047 421 Q HA -0.383 3.910 4.340 -0.079 0.000 0.211 421 Q C 1.690 177.721 176.000 0.051 0.000 1.005 421 Q CA 2.305 58.139 55.803 0.052 0.000 0.866 421 Q CB -0.127 28.637 28.738 0.044 0.000 0.938 421 Q HN 0.652 nan 8.270 nan 0.000 0.414 422 N N -1.187 117.544 118.700 0.052 0.000 2.120 422 N HA -0.168 4.525 4.740 -0.079 0.000 0.188 422 N C 1.633 177.171 175.510 0.047 0.000 1.024 422 N CA 1.014 54.090 53.050 0.043 0.000 0.852 422 N CB 0.128 38.639 38.487 0.041 0.000 1.003 422 N HN 0.276 nan 8.380 nan 0.000 0.424 423 E N 0.937 121.181 120.200 0.074 0.000 2.077 423 E HA -0.214 4.088 4.350 -0.079 0.000 0.193 423 E C 1.874 178.518 176.600 0.075 0.000 0.989 423 E CA 0.778 57.230 56.400 0.086 0.000 0.800 423 E CB -0.351 29.439 29.700 0.150 0.000 0.746 423 E HN 0.513 nan 8.360 nan 0.000 0.452 424 M N 0.238 119.883 119.600 0.074 0.000 2.229 424 M HA -0.099 4.333 4.480 -0.079 0.000 0.264 424 M C 2.099 178.437 176.300 0.063 0.000 1.063 424 M CA 1.466 56.811 55.300 0.075 0.000 1.114 424 M CB -0.008 32.634 32.600 0.070 0.000 1.387 424 M HN 0.080 nan 8.290 nan 0.000 0.420 425 A N 0.510 123.358 122.820 0.046 0.000 1.898 425 A HA -0.158 4.114 4.320 -0.079 0.000 0.216 425 A C 2.071 179.669 177.584 0.023 0.000 1.181 425 A CA 1.506 53.563 52.037 0.033 0.000 0.620 425 A CB -0.564 18.450 19.000 0.023 0.000 0.819 425 A HN 0.537 nan 8.150 nan 0.000 0.442 426 R N -1.213 119.293 120.500 0.010 0.000 2.092 426 R HA -0.070 4.223 4.340 -0.079 0.000 0.231 426 R C 2.093 178.391 176.300 -0.003 0.000 1.119 426 R CA 1.264 57.352 56.100 -0.020 0.000 0.970 426 R CB -0.471 29.793 30.300 -0.060 0.000 0.864 426 R HN 0.487 nan 8.270 nan 0.000 0.440 427 L N 1.818 123.072 121.223 0.051 0.000 2.017 427 L HA -0.201 4.092 4.340 -0.079 0.000 0.208 427 L C 2.219 179.175 176.870 0.143 0.000 1.073 427 L CA 1.904 56.826 54.840 0.137 0.000 0.745 427 L CB -0.589 41.574 42.059 0.173 0.000 0.894 427 L HN 0.009 nan 8.230 nan 0.000 0.432 428 K N -0.535 119.925 120.400 0.100 0.000 2.020 428 K HA -0.232 4.041 4.320 -0.079 0.000 0.212 428 K C 1.985 178.629 176.600 0.073 0.000 1.050 428 K CA 1.864 58.203 56.287 0.086 0.000 0.929 428 K CB -0.423 32.112 32.500 0.059 0.000 0.714 428 K HN 0.434 nan 8.250 nan 0.000 0.443 429 A N 0.952 123.798 122.820 0.043 0.000 1.908 429 A HA -0.137 4.136 4.320 -0.079 0.000 0.218 429 A C 2.376 179.979 177.584 0.031 0.000 1.181 429 A CA 2.131 54.182 52.037 0.024 0.000 0.627 429 A CB -0.964 18.035 19.000 -0.002 0.000 0.818 429 A HN 0.565 nan 8.150 nan 0.000 0.445 430 A N -0.542 122.293 122.820 0.026 0.000 1.933 430 A HA 0.010 4.283 4.320 -0.079 0.000 0.218 430 A C 2.175 179.855 177.584 0.160 0.000 1.175 430 A CA 1.443 53.493 52.037 0.022 0.000 0.628 430 A CB -0.514 18.392 19.000 -0.156 0.000 0.814 430 A HN 0.478 nan 8.150 nan 0.000 0.444 431 L N -0.666 120.691 121.223 0.223 0.000 2.072 431 L HA -0.116 4.176 4.340 -0.079 0.000 0.205 431 L C 2.455 179.461 176.870 0.227 0.000 1.079 431 L CA 1.042 56.040 54.840 0.265 0.000 0.752 431 L CB -0.471 41.735 42.059 0.244 0.000 0.906 431 L HN 0.357 nan 8.230 nan 0.000 0.436 432 I N -0.358 120.297 120.570 0.141 0.000 2.208 432 I HA -0.327 3.796 4.170 -0.079 0.000 0.245 432 I C 2.854 179.023 176.117 0.086 0.000 1.097 432 I CA 1.224 62.586 61.300 0.104 0.000 1.363 432 I CB -0.391 37.637 38.000 0.047 0.000 1.051 432 I HN 0.292 nan 8.210 nan 0.000 0.413 433 R N 1.244 121.778 120.500 0.056 0.000 2.096 433 R HA -0.205 4.088 4.340 -0.079 0.000 0.235 433 R C 2.050 178.342 176.300 -0.014 0.000 1.127 433 R CA 1.620 57.730 56.100 0.016 0.000 0.968 433 R CB -0.158 30.142 30.300 0.001 0.000 0.861 433 R HN 0.407 nan 8.270 nan 0.000 0.440 434 E N -0.869 119.318 120.200 -0.022 0.000 2.153 434 E HA -0.201 4.102 4.350 -0.079 0.000 0.194 434 E C 0.838 177.177 176.600 -0.435 0.000 0.988 434 E CA 1.298 57.567 56.400 -0.219 0.000 0.811 434 E CB 0.090 29.620 29.700 -0.284 0.000 0.746 434 E HN 0.495 nan 8.360 nan 0.000 0.466 435 Y N -0.577 119.717 120.300 -0.009 0.000 2.481 435 Y HA 0.139 4.642 4.550 -0.080 0.000 0.247 435 Y C 1.695 177.557 175.900 -0.064 0.000 1.151 435 Y CA -0.124 57.952 58.100 -0.041 0.000 1.238 435 Y CB 0.524 38.956 38.460 -0.046 0.000 1.179 435 Y HN -0.029 nan 8.280 nan 0.000 0.524 436 E N 0.603 120.831 120.200 0.046 0.000 2.418 436 E HA -0.176 4.126 4.350 -0.079 0.000 0.197 436 E C 1.429 178.018 176.600 -0.019 0.000 1.026 436 E CA 0.889 57.296 56.400 0.011 0.000 0.862 436 E CB 0.213 29.917 29.700 0.008 0.000 0.799 436 E HN 0.387 nan 8.360 nan 0.000 0.518 437 D N 0.795 121.174 120.400 -0.034 0.000 2.320 437 D HA -0.094 4.499 4.640 -0.079 0.000 0.228 437 D C 0.323 176.596 176.300 -0.045 0.000 0.978 437 D CA 0.343 54.318 54.000 -0.042 0.000 0.905 437 D CB -0.075 40.692 40.800 -0.054 0.000 1.051 437 D HN 0.171 nan 8.370 nan 0.000 0.471 438 N N 0.849 119.520 118.700 -0.048 0.000 2.497 438 N HA -0.018 4.674 4.740 -0.079 0.000 0.271 438 N C -0.171 175.282 175.510 -0.095 0.000 1.142 438 N CA 0.095 53.117 53.050 -0.047 0.000 0.965 438 N CB 0.927 39.401 38.487 -0.023 0.000 1.077 438 N HN -0.148 nan 8.380 nan 0.000 0.462 439 D N 1.712 122.052 120.400 -0.100 0.000 2.328 439 D HA -0.016 4.576 4.640 -0.079 0.000 0.221 439 D C 0.006 176.200 176.300 -0.177 0.000 1.072 439 D CA 0.448 54.342 54.000 -0.175 0.000 0.850 439 D CB 0.280 41.045 40.800 -0.058 0.000 0.922 439 D HN 0.747 nan 8.370 nan 0.000 0.516 440 E N 0.137 120.285 120.200 -0.087 0.000 2.481 440 E HA 0.104 4.406 4.350 -0.079 0.000 0.198 440 E C -0.161 176.473 176.600 0.057 0.000 1.027 440 E CA 0.105 56.526 56.400 0.037 0.000 0.900 440 E CB 1.657 31.383 29.700 0.043 0.000 0.993 440 E HN -0.054 nan 8.360 nan 0.000 0.482 441 V N 2.099 121.971 119.914 -0.069 0.000 2.398 441 V HA 0.181 4.253 4.120 -0.079 0.000 0.282 441 V C -1.230 174.790 176.094 -0.125 0.000 1.014 441 V CA -0.853 61.454 62.300 0.012 0.000 0.838 441 V CB 0.806 32.691 31.823 0.103 0.000 1.018 441 V HN 0.163 nan 8.190 nan 0.000 0.432 442 H N 4.842 123.876 119.070 -0.061 0.000 2.556 442 H HA 0.700 5.209 4.556 -0.079 0.000 0.310 442 H C -0.428 174.787 175.328 -0.189 0.000 1.057 442 H CA -0.512 55.481 56.048 -0.092 0.000 1.264 442 H CB 1.064 30.779 29.762 -0.079 0.000 1.404 442 H HN 0.521 nan 8.280 nan 0.000 0.462 443 I N 2.777 123.265 120.570 -0.136 0.000 2.478 443 I HA 0.199 4.322 4.170 -0.079 0.000 0.287 443 I C -0.328 175.683 176.117 -0.176 0.000 1.042 443 I CA -0.563 60.591 61.300 -0.242 0.000 1.067 443 I CB 1.950 39.685 38.000 -0.442 0.000 1.233 443 I HN 0.505 nan 8.210 nan 0.000 0.431 444 E N 5.592 125.656 120.200 -0.226 0.000 2.175 444 E HA 0.470 4.773 4.350 -0.079 0.000 0.278 444 E C -1.089 175.445 176.600 -0.110 0.000 0.969 444 E CA -0.680 55.615 56.400 -0.174 0.000 0.796 444 E CB 2.821 32.435 29.700 -0.143 0.000 1.104 444 E HN 0.231 nan 8.360 nan 0.000 0.395 445 V N 4.439 124.261 119.914 -0.154 0.000 2.398 445 V HA 0.236 4.308 4.120 -0.079 0.000 0.286 445 V C -0.192 175.804 176.094 -0.163 0.000 1.026 445 V CA -0.686 61.590 62.300 -0.039 0.000 0.868 445 V CB 1.060 32.895 31.823 0.021 0.000 0.982 445 V HN 0.640 nan 8.190 nan 0.000 0.443 446 H N 3.955 123.068 119.070 0.071 0.000 2.524 446 H HA 0.405 4.913 4.556 -0.079 0.000 0.353 446 H C -0.367 174.991 175.328 0.050 0.000 1.136 446 H CA -0.615 55.468 56.048 0.057 0.000 1.193 446 H CB 1.996 31.791 29.762 0.054 0.000 1.558 446 H HN 0.836 nan 8.280 nan 0.000 0.515 447 N N 1.525 120.312 118.700 0.145 0.000 2.765 447 N HA 0.181 4.874 4.740 -0.079 0.000 0.277 447 N C -3.052 172.503 175.510 0.074 0.000 1.750 447 N CA -1.520 51.590 53.050 0.098 0.000 0.827 447 N CB 1.202 39.733 38.487 0.073 0.000 1.200 447 N HN 0.245 nan 8.380 nan 0.000 0.494 448 P HA 0.047 nan 4.420 nan 0.000 0.268 448 P C -0.406 176.904 177.300 0.016 0.000 1.204 448 P CA 0.057 63.179 63.100 0.037 0.000 0.768 448 P CB 1.164 32.877 31.700 0.021 0.000 0.842 449 R N 1.791 122.290 120.500 -0.002 0.000 2.583 449 R HA 0.262 4.555 4.340 -0.079 0.000 0.268 449 R C 0.718 176.990 176.300 -0.048 0.000 1.101 449 R CA -0.829 55.260 56.100 -0.019 0.000 1.180 449 R CB 0.089 30.371 30.300 -0.030 0.000 1.128 449 R HN 0.461 nan 8.270 nan 0.000 0.568 450 N N 0.993 119.649 118.700 -0.073 0.000 2.412 450 N HA -0.049 4.644 4.740 -0.079 0.000 0.254 450 N C 0.205 175.602 175.510 -0.188 0.000 1.232 450 N CA 0.962 53.938 53.050 -0.122 0.000 0.880 450 N CB 0.693 39.074 38.487 -0.175 0.000 1.076 450 N HN 0.669 nan 8.380 nan 0.000 0.458 451 T N -1.147 113.317 114.554 -0.150 0.000 9.815 451 T HA -0.249 4.053 4.350 -0.079 0.000 0.346 451 T C 0.257 174.909 174.700 -0.079 0.000 1.898 451 T CA 1.336 63.357 62.100 -0.132 0.000 3.039 451 T CB -1.031 67.716 68.868 -0.202 0.000 2.233 451 T HN 0.741 nan 8.240 nan 0.000 0.906 452 E N 1.473 121.632 120.200 -0.068 0.000 2.360 452 E HA 0.516 4.819 4.350 -0.079 0.000 0.269 452 E C 0.019 176.598 176.600 -0.035 0.000 1.022 452 E CA 0.261 56.636 56.400 -0.041 0.000 0.887 452 E CB 0.752 30.435 29.700 -0.028 0.000 0.990 452 E HN 0.567 nan 8.360 nan 0.000 0.426 453 A N 3.516 126.319 122.820 -0.029 0.000 2.320 453 A HA 0.535 4.808 4.320 -0.079 0.000 0.334 453 A C -0.930 176.630 177.584 -0.040 0.000 1.147 453 A CA -0.694 51.321 52.037 -0.037 0.000 0.820 453 A CB 1.474 20.455 19.000 -0.031 0.000 1.218 453 A HN 0.423 nan 8.150 nan 0.000 0.482 454 V N 1.278 121.146 119.914 -0.076 0.000 2.459 454 V HA 0.570 4.643 4.120 -0.079 0.000 0.295 454 V C 0.037 176.049 176.094 -0.138 0.000 1.029 454 V CA -0.300 61.924 62.300 -0.126 0.000 0.874 454 V CB 1.731 33.396 31.823 -0.262 0.000 0.985 454 V HN 0.926 nan 8.190 nan 0.000 0.438 455 T N 6.506 120.986 114.554 -0.124 0.000 2.792 455 T HA 0.729 5.031 4.350 -0.079 0.000 0.280 455 T C -0.617 173.978 174.700 -0.176 0.000 0.990 455 T CA -0.295 61.739 62.100 -0.110 0.000 0.960 455 T CB 0.835 69.671 68.868 -0.055 0.000 0.939 455 T HN 0.384 nan 8.240 nan 0.000 0.439 456 L N 3.565 124.674 121.223 -0.190 0.000 2.401 456 L HA 0.603 4.895 4.340 -0.079 0.000 0.266 456 L C -0.404 176.310 176.870 -0.261 0.000 0.991 456 L CA -1.177 53.461 54.840 -0.336 0.000 0.818 456 L CB 1.933 43.724 42.059 -0.448 0.000 1.321 456 L HN 0.465 nan 8.230 nan 0.000 0.413 457 N N 2.110 120.573 118.700 -0.395 0.000 2.372 457 N HA 0.611 5.303 4.740 -0.079 0.000 0.291 457 N C -1.321 173.916 175.510 -0.454 0.000 1.024 457 N CA -0.264 52.648 53.050 -0.230 0.000 0.873 457 N CB 2.181 40.595 38.487 -0.122 0.000 1.206 457 N HN 0.277 nan 8.380 nan 0.000 0.486 458 F N 0.941 120.911 119.950 0.033 0.000 2.546 458 F HA 0.523 5.002 4.527 -0.079 0.000 0.320 458 F C 0.675 176.518 175.800 0.072 0.000 1.076 458 F CA -0.518 57.506 58.000 0.039 0.000 0.928 458 F CB 1.319 40.330 39.000 0.019 0.000 1.189 458 F HN 0.332 nan 8.300 nan 0.000 0.465 459 R N 0.000 120.640 120.500 0.233 0.000 2.786 459 R HA 0.000 4.292 4.340 -0.079 0.000 0.208 459 R CA 0.000 56.189 56.100 0.149 0.000 0.921 459 R CB 0.000 30.397 30.300 0.161 0.000 0.687 459 R HN 0.000 nan 8.270 nan 0.000 0.535