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 2qaj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLVLMGLPG AGKGTQGERI VEDYGIPHIS TGDMFRAAMK EETPLGLEAK DATA SEQUENCE SYIDKGELVP DEVTIGIVKE RLGKDDCERG FLLDGFPRTV AQAEALEEIL DATA SEQUENCE EEYGKPIDYV INIEVDKDVL MERLTGRRIC SVCGTTYHLV FNPPKTPGIC DATA SEQUENCE DKDGGELYQR ADDNEETVSK RLEVNMKQTQ PLLDFYSEKG YLANVNGQRD DATA SEQUENCE IQDVYADVKD LLEGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.060 176.300 -0.400 0.000 1.140 1 M CA 0.000 55.164 55.300 -0.226 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.208 0.000 1.302 2 N N 4.599 122.994 118.700 -0.508 0.000 2.457 2 N HA 0.788 5.528 4.740 -0.000 0.000 0.250 2 N C -1.418 173.739 175.510 -0.589 0.000 0.982 2 N CA -0.193 52.278 53.050 -0.965 0.000 0.941 2 N CB 1.625 39.622 38.487 -0.817 0.000 1.120 2 N HN 0.696 nan 8.380 nan 0.000 0.505 3 L N 0.739 121.662 121.223 -0.500 0.000 2.333 3 L HA 0.713 5.053 4.340 -0.000 0.000 0.263 3 L C -0.400 176.481 176.870 0.018 0.000 1.014 3 L CA -1.170 53.566 54.840 -0.174 0.000 0.820 3 L CB 2.182 44.160 42.059 -0.136 0.000 1.352 3 L HN -0.005 nan 8.230 nan 0.000 0.421 4 V N 2.060 121.990 119.914 0.027 0.000 2.709 4 V HA 0.497 4.617 4.120 -0.000 0.000 0.308 4 V C -0.947 175.175 176.094 0.046 0.000 1.062 4 V CA -0.516 61.836 62.300 0.086 0.000 0.901 4 V CB 2.479 34.336 31.823 0.056 0.000 1.003 4 V HN 0.361 nan 8.190 nan 0.000 0.425 5 L N 5.583 126.853 121.223 0.079 0.000 2.322 5 L HA 0.791 5.131 4.340 -0.000 0.000 0.281 5 L C -0.263 176.658 176.870 0.084 0.000 1.014 5 L CA -0.066 54.813 54.840 0.064 0.000 0.815 5 L CB 1.596 43.694 42.059 0.065 0.000 1.247 5 L HN 0.820 nan 8.230 nan 0.000 0.421 6 M N 1.909 121.551 119.600 0.070 0.000 2.593 6 M HA 1.019 5.499 4.480 -0.000 0.000 0.290 6 M C -0.440 175.901 176.300 0.068 0.000 1.244 6 M CA -0.482 54.866 55.300 0.081 0.000 0.857 6 M CB 2.640 35.296 32.600 0.094 0.000 1.738 6 M HN 0.559 nan 8.290 nan 0.000 0.461 7 G N 1.231 110.071 108.800 0.068 0.000 2.340 7 G HA2 0.397 4.357 3.960 -0.000 0.000 0.298 7 G HA3 0.397 4.357 3.960 -0.000 0.000 0.298 7 G C -1.820 173.113 174.900 0.055 0.000 1.498 7 G CA -1.217 43.916 45.100 0.055 0.000 0.847 7 G HN 0.902 nan 8.290 nan 0.000 0.594 8 L N 0.833 122.083 121.223 0.045 0.000 2.473 8 L HA 0.277 4.617 4.340 -0.000 0.000 0.268 8 L C -1.734 175.166 176.870 0.050 0.000 1.215 8 L CA -1.398 53.468 54.840 0.045 0.000 0.823 8 L CB 0.594 42.674 42.059 0.036 0.000 1.099 8 L HN 0.241 nan 8.230 nan 0.000 0.483 9 P HA -0.046 nan 4.420 nan 0.000 0.260 9 P C 0.642 177.976 177.300 0.057 0.000 1.172 9 P CA 1.138 64.273 63.100 0.058 0.000 0.760 9 P CB 0.429 32.162 31.700 0.056 0.000 0.773 10 G N 3.106 111.943 108.800 0.062 0.000 2.179 10 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 10 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 10 G C 1.175 176.104 174.900 0.049 0.000 0.977 10 G CA 0.389 45.528 45.100 0.065 0.000 0.641 10 G HN 0.674 nan 8.290 nan 0.000 0.533 11 A N -0.310 122.534 122.820 0.041 0.000 2.019 11 A HA 0.442 4.762 4.320 -0.000 0.000 0.219 11 A C 2.649 180.245 177.584 0.020 0.000 1.164 11 A CA 2.491 54.542 52.037 0.025 0.000 0.644 11 A CB -0.409 18.609 19.000 0.030 0.000 0.805 11 A HN 2.542 nan 8.150 nan 0.000 0.449 12 G N -1.655 107.166 108.800 0.035 0.000 2.147 12 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.128 12 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.128 12 G C 0.709 175.637 174.900 0.046 0.000 1.026 12 G CA 0.460 45.580 45.100 0.033 0.000 0.693 12 G HN 0.402 nan 8.290 nan 0.000 0.499 13 K N 0.173 120.611 120.400 0.064 0.000 2.009 13 K HA -0.064 4.256 4.320 -0.000 0.000 0.210 13 K C 2.740 179.407 176.600 0.111 0.000 1.049 13 K CA 1.591 57.929 56.287 0.085 0.000 0.929 13 K CB -0.351 32.214 32.500 0.108 0.000 0.714 13 K HN 0.382 nan 8.250 nan 0.000 0.440 14 G N 0.683 109.556 108.800 0.122 0.000 2.418 14 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 14 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 14 G C 1.511 176.472 174.900 0.101 0.000 1.158 14 G CA 1.363 46.556 45.100 0.156 0.000 0.771 14 G HN 0.234 nan 8.290 nan 0.000 0.545 15 T N 0.702 115.279 114.554 0.038 0.000 2.746 15 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 15 T C 2.511 177.192 174.700 -0.032 0.000 1.039 15 T CA 1.375 63.469 62.100 -0.009 0.000 1.142 15 T CB -0.113 68.750 68.868 -0.010 0.000 0.866 15 T HN 0.165 nan 8.240 nan 0.000 0.444 16 Q N 0.330 120.127 119.800 -0.004 0.000 2.137 16 Q HA 0.094 4.434 4.340 -0.000 0.000 0.198 16 Q C 2.758 178.724 176.000 -0.056 0.000 0.960 16 Q CA 1.325 57.121 55.803 -0.011 0.000 0.847 16 Q CB -0.931 27.843 28.738 0.061 0.000 0.915 16 Q HN 0.590 nan 8.270 nan 0.000 0.448 17 G N 1.262 110.022 108.800 -0.067 0.000 2.422 17 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 17 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 17 G C 1.347 176.108 174.900 -0.232 0.000 1.146 17 G CA 0.992 45.921 45.100 -0.285 0.000 0.769 17 G HN 0.476 nan 8.290 nan 0.000 0.547 18 E N 0.415 120.602 120.200 -0.023 0.000 2.058 18 E HA -0.193 4.156 4.350 -0.000 0.000 0.194 18 E C 2.613 179.158 176.600 -0.092 0.000 0.997 18 E CA 1.004 57.414 56.400 0.016 0.000 0.801 18 E CB -0.114 29.585 29.700 -0.001 0.000 0.746 18 E HN 0.430 nan 8.360 nan 0.000 0.450 19 R N 0.015 120.380 120.500 -0.225 0.000 2.092 19 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 19 R C 2.532 178.685 176.300 -0.245 0.000 1.119 19 R CA 1.317 57.165 56.100 -0.420 0.000 0.970 19 R CB -0.240 29.467 30.300 -0.989 0.000 0.864 19 R HN 0.310 nan 8.270 nan 0.000 0.440 20 I N 0.702 121.235 120.570 -0.062 0.000 2.142 20 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 20 I C 2.412 178.648 176.117 0.199 0.000 1.078 20 I CA 1.359 62.796 61.300 0.228 0.000 1.343 20 I CB -0.451 37.623 38.000 0.124 0.000 1.046 20 I HN 0.070 nan 8.210 nan 0.000 0.405 21 V N -1.647 118.296 119.914 0.049 0.000 2.913 21 V HA -0.196 3.924 4.120 -0.000 0.000 0.260 21 V C 2.087 178.214 176.094 0.055 0.000 1.098 21 V CA 1.758 64.098 62.300 0.066 0.000 1.121 21 V CB -0.750 31.109 31.823 0.060 0.000 0.714 21 V HN 0.494 nan 8.190 nan 0.000 0.487 22 E N 0.561 120.772 120.200 0.018 0.000 2.122 22 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 22 E C 1.667 178.243 176.600 -0.040 0.000 0.977 22 E CA 1.352 57.743 56.400 -0.015 0.000 0.820 22 E CB 0.059 29.729 29.700 -0.049 0.000 0.770 22 E HN 0.705 nan 8.360 nan 0.000 0.462 23 D N -1.201 119.168 120.400 -0.051 0.000 2.240 23 D HA -0.050 4.590 4.640 -0.000 0.000 0.206 23 D C 0.681 176.702 176.300 -0.466 0.000 0.963 23 D CA 0.892 54.748 54.000 -0.240 0.000 0.863 23 D CB 0.207 40.858 40.800 -0.249 0.000 0.973 23 D HN 0.275 nan 8.370 nan 0.000 0.501 24 Y N -1.196 119.124 120.300 0.033 0.000 2.430 24 Y HA 0.326 4.876 4.550 -0.000 0.000 0.248 24 Y C 1.744 177.649 175.900 0.008 0.000 1.108 24 Y CA 0.112 58.222 58.100 0.017 0.000 1.264 24 Y CB 0.883 39.350 38.460 0.010 0.000 1.172 24 Y HN -0.036 nan 8.280 nan 0.000 0.520 25 G N 1.815 110.684 108.800 0.115 0.000 2.153 25 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.252 25 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.252 25 G C 0.228 175.179 174.900 0.084 0.000 0.994 25 G CA 0.445 45.591 45.100 0.077 0.000 0.698 25 G HN 0.477 nan 8.290 nan 0.000 0.521 26 I N -1.858 118.773 120.570 0.102 0.000 2.499 26 I HA 0.634 4.804 4.170 -0.000 0.000 0.296 26 I C -2.098 174.078 176.117 0.099 0.000 0.992 26 I CA -3.009 58.341 61.300 0.084 0.000 1.297 26 I CB 1.065 39.094 38.000 0.049 0.000 1.410 26 I HN -0.183 nan 8.210 nan 0.000 0.507 27 P HA -0.005 nan 4.420 nan 0.000 0.263 27 P C -0.986 176.422 177.300 0.179 0.000 1.195 27 P CA 0.422 63.598 63.100 0.126 0.000 0.762 27 P CB 0.079 31.841 31.700 0.104 0.000 0.799 28 H N 4.124 123.226 119.070 0.055 0.000 2.782 28 H HA 0.356 4.912 4.556 -0.000 0.000 0.285 28 H C -0.339 175.008 175.328 0.032 0.000 1.093 28 H CA -0.611 55.468 56.048 0.052 0.000 1.410 28 H CB 0.092 29.875 29.762 0.036 0.000 1.439 28 H HN 0.322 nan 8.280 nan 0.000 0.469 29 I N 5.045 125.784 120.570 0.281 0.000 2.428 29 I HA 0.059 4.229 4.170 -0.000 0.000 0.279 29 I C -0.137 176.037 176.117 0.095 0.000 1.040 29 I CA -0.308 61.048 61.300 0.093 0.000 1.171 29 I CB 1.232 39.244 38.000 0.020 0.000 1.312 29 I HN 0.426 nan 8.210 nan 0.000 0.470 30 S N 3.446 119.138 115.700 -0.012 0.000 2.422 30 S HA 0.217 4.687 4.470 -0.000 0.000 0.308 30 S C 1.334 175.898 174.600 -0.061 0.000 1.097 30 S CA -0.523 57.674 58.200 -0.004 0.000 1.099 30 S CB 0.910 64.058 63.200 -0.087 0.000 0.976 30 S HN 0.725 nan 8.310 nan 0.000 0.471 31 T N 3.047 117.578 114.554 -0.038 0.000 2.833 31 T HA -0.016 4.334 4.350 -0.000 0.000 0.269 31 T C 2.002 176.637 174.700 -0.109 0.000 1.054 31 T CA 1.217 63.206 62.100 -0.185 0.000 1.135 31 T CB -0.867 67.954 68.868 -0.078 0.000 0.869 31 T HN 0.703 nan 8.240 nan 0.000 0.466 32 G N 1.505 110.364 108.800 0.098 0.000 2.408 32 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 32 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 32 G C 1.283 176.252 174.900 0.115 0.000 1.150 32 G CA 0.831 46.049 45.100 0.196 0.000 0.776 32 G HN 0.417 nan 8.290 nan 0.000 0.542 33 D N 0.343 120.753 120.400 0.017 0.000 2.117 33 D HA -0.039 4.601 4.640 -0.000 0.000 0.198 33 D C 2.626 178.910 176.300 -0.027 0.000 0.982 33 D CA 0.734 54.727 54.000 -0.013 0.000 0.828 33 D CB -0.246 40.504 40.800 -0.083 0.000 0.967 33 D HN 0.278 nan 8.370 nan 0.000 0.464 34 M N -0.789 118.745 119.600 -0.110 0.000 2.117 34 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 34 M C 1.960 178.200 176.300 -0.100 0.000 1.065 34 M CA 1.207 56.406 55.300 -0.168 0.000 1.114 34 M CB -0.285 32.123 32.600 -0.320 0.000 1.361 34 M HN 0.001 nan 8.290 nan 0.000 0.408 35 F N -0.052 119.898 119.950 0.000 0.000 2.102 35 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 35 F C 2.601 178.413 175.800 0.019 0.000 1.105 35 F CA 1.023 59.031 58.000 0.012 0.000 1.239 35 F CB -0.219 38.796 39.000 0.026 0.000 0.991 35 F HN 0.032 nan 8.300 nan 0.000 0.474 36 R N 0.036 120.666 120.500 0.217 0.000 2.115 36 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 36 R C 2.332 178.683 176.300 0.085 0.000 1.111 36 R CA 0.990 57.172 56.100 0.136 0.000 0.976 36 R CB -0.558 29.815 30.300 0.123 0.000 0.870 36 R HN 0.253 nan 8.270 nan 0.000 0.445 37 A N 1.122 123.978 122.820 0.060 0.000 1.929 37 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 37 A C 2.315 179.919 177.584 0.033 0.000 1.176 37 A CA 1.412 53.466 52.037 0.029 0.000 0.628 37 A CB -0.379 18.622 19.000 0.002 0.000 0.816 37 A HN 0.359 nan 8.150 nan 0.000 0.444 38 A N -0.334 122.519 122.820 0.056 0.000 1.898 38 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 38 A C 2.242 179.865 177.584 0.066 0.000 1.181 38 A CA 1.705 53.779 52.037 0.062 0.000 0.620 38 A CB -0.530 18.531 19.000 0.102 0.000 0.819 38 A HN 0.513 nan 8.150 nan 0.000 0.442 39 M N -0.628 119.022 119.600 0.083 0.000 2.086 39 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 39 M C 2.315 178.636 176.300 0.035 0.000 1.067 39 M CA 2.040 57.377 55.300 0.062 0.000 1.116 39 M CB -0.344 32.297 32.600 0.069 0.000 1.348 39 M HN 0.450 nan 8.290 nan 0.000 0.407 40 K N 0.979 121.396 120.400 0.029 0.000 2.063 40 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 40 K C 1.362 177.965 176.600 0.004 0.000 1.048 40 K CA 1.700 57.991 56.287 0.007 0.000 0.928 40 K CB -0.048 32.452 32.500 -0.001 0.000 0.713 40 K HN 0.405 nan 8.250 nan 0.000 0.442 41 E N 0.398 120.604 120.200 0.010 0.000 2.511 41 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 41 E C -0.633 175.974 176.600 0.011 0.000 1.066 41 E CA 0.157 56.562 56.400 0.007 0.000 0.871 41 E CB 0.207 29.910 29.700 0.006 0.000 0.863 41 E HN 0.289 nan 8.360 nan 0.000 0.520 42 E N 0.830 121.040 120.200 0.017 0.000 2.389 42 E HA -0.191 4.159 4.350 -0.000 0.000 0.243 42 E C -0.239 176.374 176.600 0.021 0.000 1.154 42 E CA 0.612 57.023 56.400 0.018 0.000 0.723 42 E CB -1.936 27.771 29.700 0.010 0.000 1.261 42 E HN 0.359 nan 8.360 nan 0.000 0.390 43 T N -3.862 110.708 114.554 0.027 0.000 2.847 43 T HA 0.333 4.683 4.350 -0.000 0.000 0.279 43 T C -1.597 173.124 174.700 0.035 0.000 0.984 43 T CA -1.660 60.456 62.100 0.026 0.000 0.988 43 T CB 1.497 70.380 68.868 0.025 0.000 1.040 43 T HN -0.300 nan 8.240 nan 0.000 0.528 44 P HA -0.083 nan 4.420 nan 0.000 0.216 44 P C 1.679 179.011 177.300 0.054 0.000 1.150 44 P CA 0.421 63.543 63.100 0.036 0.000 0.843 44 P CB -0.068 31.649 31.700 0.029 0.000 0.787 45 L N -0.268 120.993 121.223 0.063 0.000 2.017 45 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 45 L C 2.275 179.223 176.870 0.131 0.000 1.073 45 L CA 2.498 57.399 54.840 0.101 0.000 0.745 45 L CB -1.691 40.429 42.059 0.101 0.000 0.894 45 L HN -0.041 nan 8.230 nan 0.000 0.432 46 G N -0.285 108.583 108.800 0.113 0.000 2.440 46 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 46 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 46 G C 1.563 176.509 174.900 0.077 0.000 1.154 46 G CA 1.146 46.314 45.100 0.113 0.000 0.767 46 G HN 0.454 nan 8.290 nan 0.000 0.552 47 L N 0.117 121.376 121.223 0.060 0.000 2.156 47 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 47 L C 2.812 179.714 176.870 0.054 0.000 1.095 47 L CA 0.826 55.692 54.840 0.045 0.000 0.770 47 L CB -0.384 41.695 42.059 0.034 0.000 0.914 47 L HN 0.161 nan 8.230 nan 0.000 0.439 48 E N 0.606 120.848 120.200 0.070 0.000 2.107 48 E HA -0.109 4.240 4.350 -0.000 0.000 0.191 48 E C 2.269 178.949 176.600 0.133 0.000 0.982 48 E CA 1.277 57.734 56.400 0.096 0.000 0.809 48 E CB -0.034 29.718 29.700 0.086 0.000 0.756 48 E HN 0.424 nan 8.360 nan 0.000 0.459 49 A N 1.501 124.355 122.820 0.057 0.000 2.016 49 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 49 A C 2.098 179.694 177.584 0.019 0.000 1.162 49 A CA 1.198 53.199 52.037 -0.061 0.000 0.662 49 A CB -0.282 18.527 19.000 -0.318 0.000 0.812 49 A HN 0.124 nan 8.150 nan 0.000 0.450 50 K N 0.923 121.342 120.400 0.032 0.000 2.015 50 K HA -0.254 4.066 4.320 -0.000 0.000 0.216 50 K C 2.276 178.874 176.600 -0.003 0.000 1.052 50 K CA 2.349 58.646 56.287 0.017 0.000 0.937 50 K CB -0.325 32.184 32.500 0.014 0.000 0.719 50 K HN 0.582 nan 8.250 nan 0.000 0.446 51 S N -0.575 115.100 115.700 -0.040 0.000 2.407 51 S HA -0.221 4.249 4.470 -0.000 0.000 0.235 51 S C 1.899 176.340 174.600 -0.264 0.000 1.036 51 S CA 1.474 59.564 58.200 -0.182 0.000 1.013 51 S CB -0.657 62.358 63.200 -0.309 0.000 0.820 51 S HN 0.453 nan 8.310 nan 0.000 0.476 52 Y N 1.162 121.411 120.300 -0.085 0.000 2.230 52 Y HA 0.357 4.907 4.550 -0.000 0.000 0.294 52 Y C 2.467 178.315 175.900 -0.087 0.000 1.120 52 Y CA 0.196 58.242 58.100 -0.091 0.000 1.129 52 Y CB -0.502 37.880 38.460 -0.130 0.000 1.040 52 Y HN 0.167 nan 8.280 nan 0.000 0.519 53 I N 0.277 120.883 120.570 0.060 0.000 2.208 53 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 53 I C 1.600 177.730 176.117 0.022 0.000 1.097 53 I CA 1.571 62.878 61.300 0.012 0.000 1.363 53 I CB -0.361 37.626 38.000 -0.021 0.000 1.051 53 I HN 0.215 nan 8.210 nan 0.000 0.413 54 D N 1.070 121.476 120.400 0.009 0.000 2.221 54 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 54 D C 1.989 178.290 176.300 0.002 0.000 0.982 54 D CA 1.246 55.249 54.000 0.005 0.000 0.857 54 D CB -0.064 40.730 40.800 -0.010 0.000 0.934 54 D HN 0.394 nan 8.370 nan 0.000 0.475 55 K N -1.223 119.173 120.400 -0.006 0.000 2.361 55 K HA 0.260 4.580 4.320 -0.000 0.000 0.194 55 K C 1.233 177.841 176.600 0.014 0.000 1.032 55 K CA 0.537 56.820 56.287 -0.006 0.000 1.048 55 K CB 1.032 33.513 32.500 -0.032 0.000 0.842 55 K HN 0.090 nan 8.250 nan 0.000 0.526 56 G N 1.565 110.382 108.800 0.028 0.000 2.175 56 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.244 56 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.244 56 G C -0.167 174.761 174.900 0.047 0.000 0.982 56 G CA -0.182 44.941 45.100 0.038 0.000 0.641 56 G HN 0.176 nan 8.290 nan 0.000 0.527 57 E N -0.090 120.148 120.200 0.062 0.000 2.345 57 E HA 0.506 4.856 4.350 -0.000 0.000 0.259 57 E C 1.028 177.683 176.600 0.092 0.000 1.117 57 E CA -0.492 55.963 56.400 0.092 0.000 0.913 57 E CB 0.768 30.555 29.700 0.144 0.000 1.057 57 E HN 0.391 nan 8.360 nan 0.000 0.432 58 L N 1.082 122.344 121.223 0.066 0.000 2.371 58 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 58 L C 0.224 177.018 176.870 -0.127 0.000 1.124 58 L CA -0.672 54.167 54.840 -0.001 0.000 0.816 58 L CB 0.675 42.734 42.059 -0.001 0.000 1.129 58 L HN 0.117 nan 8.230 nan 0.000 0.448 59 V N 3.796 123.557 119.914 -0.255 0.000 2.715 59 V HA 0.103 4.223 4.120 -0.000 0.000 0.299 59 V C -1.800 174.041 176.094 -0.421 0.000 1.054 59 V CA -1.207 60.745 62.300 -0.580 0.000 1.077 59 V CB 0.667 32.077 31.823 -0.688 0.000 0.972 59 V HN 0.664 nan 8.190 nan 0.000 0.484 60 P HA 0.007 nan 4.420 nan 0.000 0.266 60 P C 0.364 177.608 177.300 -0.093 0.000 1.193 60 P CA 0.082 63.017 63.100 -0.274 0.000 0.770 60 P CB 0.456 31.993 31.700 -0.271 0.000 0.836 61 D N 1.602 121.981 120.400 -0.035 0.000 2.087 61 D HA -0.189 4.451 4.640 -0.000 0.000 0.192 61 D C 1.649 177.983 176.300 0.057 0.000 0.993 61 D CA 1.429 55.449 54.000 0.033 0.000 0.828 61 D CB -0.441 40.365 40.800 0.011 0.000 0.968 61 D HN 0.609 nan 8.370 nan 0.000 0.448 62 E N 0.431 120.644 120.200 0.022 0.000 2.095 62 E HA -0.241 4.109 4.350 -0.000 0.000 0.212 62 E C 2.099 178.721 176.600 0.036 0.000 1.044 62 E CA 1.746 58.161 56.400 0.025 0.000 0.857 62 E CB -0.202 29.503 29.700 0.009 0.000 0.764 62 E HN 0.073 nan 8.360 nan 0.000 0.462 63 V N 0.160 120.096 119.914 0.036 0.000 2.427 63 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 63 V C 2.079 178.226 176.094 0.089 0.000 1.051 63 V CA 2.522 64.857 62.300 0.058 0.000 1.048 63 V CB -0.510 31.354 31.823 0.068 0.000 0.666 63 V HN 0.462 nan 8.190 nan 0.000 0.456 64 T N 0.761 115.407 114.554 0.153 0.000 2.708 64 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 64 T C 1.765 176.478 174.700 0.022 0.000 1.037 64 T CA 2.168 64.379 62.100 0.186 0.000 1.146 64 T CB -0.341 68.739 68.868 0.353 0.000 0.865 64 T HN 0.478 nan 8.240 nan 0.000 0.435 65 I N 1.321 121.968 120.570 0.130 0.000 2.208 65 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 65 I C 2.888 178.976 176.117 -0.047 0.000 1.097 65 I CA 1.296 62.653 61.300 0.095 0.000 1.363 65 I CB -0.761 37.334 38.000 0.159 0.000 1.051 65 I HN 0.321 nan 8.210 nan 0.000 0.413 66 G N 1.873 110.661 108.800 -0.020 0.000 2.440 66 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 66 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 66 G C 1.661 176.510 174.900 -0.084 0.000 1.154 66 G CA 1.191 46.269 45.100 -0.037 0.000 0.767 66 G HN 0.601 nan 8.290 nan 0.000 0.552 67 I N -1.294 119.200 120.570 -0.127 0.000 2.353 67 I HA -0.023 4.147 4.170 -0.000 0.000 0.248 67 I C 2.393 178.361 176.117 -0.248 0.000 1.119 67 I CA 0.671 61.863 61.300 -0.179 0.000 1.417 67 I CB -0.525 37.335 38.000 -0.234 0.000 1.078 67 I HN 0.012 nan 8.210 nan 0.000 0.421 68 V N 1.986 121.679 119.914 -0.368 0.000 2.295 68 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 68 V C 2.817 178.759 176.094 -0.254 0.000 1.049 68 V CA 2.458 64.482 62.300 -0.461 0.000 1.024 68 V CB -0.891 30.371 31.823 -0.935 0.000 0.648 68 V HN 0.514 nan 8.190 nan 0.000 0.447 69 K N 0.207 120.518 120.400 -0.148 0.000 2.074 69 K HA -0.306 4.014 4.320 -0.000 0.000 0.209 69 K C 2.137 178.769 176.600 0.053 0.000 1.048 69 K CA 2.317 58.608 56.287 0.006 0.000 0.926 69 K CB -0.134 32.364 32.500 -0.003 0.000 0.713 69 K HN 0.474 nan 8.250 nan 0.000 0.444 70 E N 0.603 120.786 120.200 -0.029 0.000 2.031 70 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 70 E C 2.068 178.617 176.600 -0.084 0.000 0.994 70 E CA 1.430 57.811 56.400 -0.031 0.000 0.800 70 E CB -0.154 29.514 29.700 -0.053 0.000 0.752 70 E HN 0.223 nan 8.360 nan 0.000 0.447 71 R N 0.315 120.733 120.500 -0.136 0.000 2.083 71 R HA -0.042 4.297 4.340 -0.000 0.000 0.237 71 R C 2.177 178.351 176.300 -0.210 0.000 1.137 71 R CA 1.672 57.673 56.100 -0.166 0.000 0.951 71 R CB -0.764 29.417 30.300 -0.198 0.000 0.851 71 R HN 0.324 nan 8.270 nan 0.000 0.434 72 L N -0.270 120.796 121.223 -0.261 0.000 2.549 72 L HA 0.030 4.370 4.340 -0.000 0.000 0.229 72 L C 1.870 178.403 176.870 -0.560 0.000 1.158 72 L CA 0.894 55.497 54.840 -0.395 0.000 0.842 72 L CB -0.378 41.440 42.059 -0.401 0.000 0.952 72 L HN 0.454 nan 8.230 nan 0.000 0.452 73 G N -0.514 108.011 108.800 -0.458 0.000 2.939 73 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.210 73 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.210 73 G C 0.740 175.454 174.900 -0.309 0.000 1.160 73 G CA -0.307 44.453 45.100 -0.567 0.000 0.770 73 G HN 0.232 nan 8.290 nan 0.000 0.543 74 K N 0.498 120.765 120.400 -0.222 0.000 2.180 74 K HA 0.146 4.466 4.320 -0.000 0.000 0.251 74 K C 0.425 176.953 176.600 -0.120 0.000 1.014 74 K CA -0.374 55.832 56.287 -0.135 0.000 0.913 74 K CB 0.742 33.181 32.500 -0.102 0.000 1.008 74 K HN -0.167 nan 8.250 nan 0.000 0.490 75 D N 1.433 121.788 120.400 -0.074 0.000 2.219 75 D HA -0.148 4.492 4.640 -0.000 0.000 0.205 75 D C 1.162 177.442 176.300 -0.032 0.000 0.970 75 D CA 1.201 55.170 54.000 -0.051 0.000 0.851 75 D CB -0.133 40.647 40.800 -0.033 0.000 0.943 75 D HN 0.583 nan 8.370 nan 0.000 0.488 76 D N -0.466 119.917 120.400 -0.027 0.000 2.378 76 D HA -0.096 4.544 4.640 -0.000 0.000 0.222 76 D C 1.159 177.472 176.300 0.021 0.000 0.980 76 D CA 0.196 54.195 54.000 -0.002 0.000 0.907 76 D CB -0.767 40.033 40.800 0.001 0.000 0.899 76 D HN 0.164 nan 8.370 nan 0.000 0.527 77 C N 0.173 119.476 119.300 0.004 0.000 2.791 77 C HA 0.217 4.677 4.460 -0.000 0.000 0.270 77 C C 2.161 177.205 174.990 0.091 0.000 1.257 77 C CA -0.592 58.470 59.018 0.073 0.000 1.699 77 C CB -1.138 26.588 27.740 -0.024 0.000 1.904 77 C HN 0.385 nan 8.230 nan 0.000 0.603 78 E N 1.195 121.411 120.200 0.028 0.000 2.110 78 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 78 E C 1.635 178.255 176.600 0.035 0.000 0.988 78 E CA 0.915 57.328 56.400 0.021 0.000 0.804 78 E CB 0.192 29.892 29.700 0.001 0.000 0.745 78 E HN 0.426 nan 8.360 nan 0.000 0.458 79 R N -0.191 120.330 120.500 0.035 0.000 2.466 79 R HA 0.303 4.643 4.340 -0.000 0.000 0.279 79 R C 0.158 176.456 176.300 -0.004 0.000 0.976 79 R CA 0.599 56.709 56.100 0.016 0.000 1.081 79 R CB 0.838 31.148 30.300 0.017 0.000 1.215 79 R HN 0.203 nan 8.270 nan 0.000 0.546 80 G N 1.069 109.874 108.800 0.008 0.000 2.357 80 G HA2 0.129 4.089 3.960 -0.000 0.000 0.643 80 G HA3 0.129 4.089 3.960 -0.000 0.000 0.643 80 G C -1.226 173.677 174.900 0.004 0.000 1.358 80 G CA -0.917 44.108 45.100 -0.126 0.000 0.986 80 G HN 0.126 nan 8.290 nan 0.000 0.620 81 F N -2.140 117.801 119.950 -0.015 0.000 2.770 81 F HA 0.810 5.337 4.527 -0.000 0.000 0.313 81 F C -1.512 174.285 175.800 -0.004 0.000 1.154 81 F CA -1.606 56.391 58.000 -0.005 0.000 0.923 81 F CB 1.571 40.565 39.000 -0.009 0.000 1.301 81 F HN 0.927 nan 8.300 nan 0.000 0.449 82 L N 3.158 124.550 121.223 0.283 0.000 2.401 82 L HA 0.599 4.939 4.340 -0.000 0.000 0.263 82 L C -1.523 175.502 176.870 0.258 0.000 1.004 82 L CA -0.416 54.526 54.840 0.170 0.000 0.881 82 L CB 1.025 43.084 42.059 -0.000 0.000 1.219 82 L HN 0.736 nan 8.230 nan 0.000 0.441 83 L N 3.859 125.280 121.223 0.331 0.000 2.397 83 L HA 0.392 4.732 4.340 -0.000 0.000 0.271 83 L C -0.264 176.746 176.870 0.234 0.000 1.148 83 L CA 0.072 55.078 54.840 0.276 0.000 0.825 83 L CB 0.855 43.112 42.059 0.329 0.000 1.117 83 L HN 0.576 nan 8.230 nan 0.000 0.456 84 D N 1.943 122.486 120.400 0.239 0.000 2.686 84 D HA 0.391 5.031 4.640 -0.000 0.000 0.249 84 D C 0.553 176.978 176.300 0.208 0.000 1.260 84 D CA 0.270 54.405 54.000 0.225 0.000 0.910 84 D CB 1.742 42.734 40.800 0.320 0.000 1.323 84 D HN 0.662 nan 8.370 nan 0.000 0.561 85 G N 2.901 111.816 108.800 0.192 0.000 2.176 85 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 85 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 85 G C -0.087 174.964 174.900 0.252 0.000 0.979 85 G CA 0.346 45.559 45.100 0.189 0.000 0.641 85 G HN 0.535 nan 8.290 nan 0.000 0.530 86 F N 2.089 122.098 119.950 0.098 0.000 2.588 86 F HA 0.659 5.186 4.527 -0.000 0.000 0.314 86 F C -2.504 173.372 175.800 0.125 0.000 1.134 86 F CA -2.040 56.017 58.000 0.094 0.000 0.961 86 F CB 2.416 41.450 39.000 0.057 0.000 1.239 86 F HN -0.034 nan 8.300 nan 0.000 0.448 87 P HA 0.347 nan 4.420 nan 0.000 0.278 87 P C -1.057 176.069 177.300 -0.291 0.000 1.258 87 P CA -0.394 62.130 63.100 -0.961 0.000 0.811 87 P CB 1.405 32.580 31.700 -0.875 0.000 1.063 88 R N -1.293 119.052 120.500 -0.258 0.000 2.592 88 R HA 0.333 4.673 4.340 -0.000 0.000 0.439 88 R C -0.371 175.868 176.300 -0.102 0.000 0.995 88 R CA -0.463 55.587 56.100 -0.084 0.000 1.141 88 R CB -0.261 30.042 30.300 0.006 0.000 1.495 88 R HN 0.498 nan 8.270 nan 0.000 0.579 89 T N -3.641 110.800 114.554 -0.188 0.000 2.923 89 T HA 0.236 4.586 4.350 -0.000 0.000 0.311 89 T C 0.818 175.342 174.700 -0.294 0.000 1.183 89 T CA -0.750 61.241 62.100 -0.181 0.000 1.020 89 T CB 2.047 70.832 68.868 -0.139 0.000 1.165 89 T HN -0.180 nan 8.240 nan 0.000 0.482 90 V N 1.894 121.624 119.914 -0.307 0.000 2.392 90 V HA -0.104 4.016 4.120 -0.000 0.000 0.249 90 V C 3.071 178.867 176.094 -0.497 0.000 1.059 90 V CA 2.591 64.587 62.300 -0.507 0.000 1.051 90 V CB -1.387 30.216 31.823 -0.367 0.000 0.658 90 V HN 1.080 nan 8.190 nan 0.000 0.455 91 A N -0.728 121.916 122.820 -0.293 0.000 1.902 91 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 91 A C 2.170 179.627 177.584 -0.211 0.000 1.181 91 A CA 1.971 53.882 52.037 -0.210 0.000 0.623 91 A CB -0.455 18.471 19.000 -0.123 0.000 0.818 91 A HN 0.624 nan 8.150 nan 0.000 0.443 92 Q N -0.756 118.896 119.800 -0.247 0.000 2.167 92 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 92 Q C 2.370 178.174 176.000 -0.327 0.000 0.970 92 Q CA 1.119 56.759 55.803 -0.272 0.000 0.855 92 Q CB -0.347 28.078 28.738 -0.522 0.000 0.911 92 Q HN 0.692 nan 8.270 nan 0.000 0.438 93 A N 1.489 124.044 122.820 -0.442 0.000 1.898 93 A HA -0.217 4.102 4.320 -0.000 0.000 0.216 93 A C 1.831 179.233 177.584 -0.303 0.000 1.181 93 A CA 1.383 53.160 52.037 -0.434 0.000 0.620 93 A CB -0.315 18.116 19.000 -0.949 0.000 0.819 93 A HN 0.322 nan 8.150 nan 0.000 0.442 94 E N -0.047 119.906 120.200 -0.413 0.000 2.072 94 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 94 E C 2.312 178.916 176.600 0.006 0.000 0.985 94 E CA 0.895 57.226 56.400 -0.115 0.000 0.801 94 E CB -0.318 29.307 29.700 -0.124 0.000 0.750 94 E HN 0.604 nan 8.360 nan 0.000 0.452 95 A N 1.558 124.368 122.820 -0.018 0.000 1.902 95 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 95 A C 2.213 179.856 177.584 0.099 0.000 1.181 95 A CA 1.134 53.198 52.037 0.044 0.000 0.623 95 A CB -0.577 18.461 19.000 0.064 0.000 0.818 95 A HN 0.227 nan 8.150 nan 0.000 0.443 96 L N 0.191 121.506 121.223 0.154 0.000 2.083 96 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 96 L C 2.134 179.117 176.870 0.188 0.000 1.083 96 L CA 2.310 57.285 54.840 0.226 0.000 0.752 96 L CB -0.652 41.607 42.059 0.334 0.000 0.899 96 L HN 0.531 nan 8.230 nan 0.000 0.433 97 E N -0.420 119.896 120.200 0.193 0.000 2.058 97 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 97 E C 2.008 178.678 176.600 0.116 0.000 0.997 97 E CA 1.774 58.289 56.400 0.193 0.000 0.801 97 E CB -0.151 29.691 29.700 0.237 0.000 0.746 97 E HN 0.652 nan 8.360 nan 0.000 0.450 98 E N 0.580 120.828 120.200 0.080 0.000 2.051 98 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 98 E C 2.219 178.807 176.600 -0.019 0.000 0.991 98 E CA 0.910 57.327 56.400 0.028 0.000 0.799 98 E CB -0.143 29.564 29.700 0.012 0.000 0.748 98 E HN 0.275 nan 8.360 nan 0.000 0.449 99 I N 1.104 121.662 120.570 -0.020 0.000 2.163 99 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 99 I C 2.351 178.420 176.117 -0.080 0.000 1.085 99 I CA 1.149 62.378 61.300 -0.119 0.000 1.347 99 I CB -0.238 37.742 38.000 -0.034 0.000 1.044 99 I HN 0.124 nan 8.210 nan 0.000 0.408 100 L N 0.012 121.284 121.223 0.082 0.000 2.156 100 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 100 L C 2.388 179.326 176.870 0.114 0.000 1.095 100 L CA 1.146 56.085 54.840 0.165 0.000 0.770 100 L CB -0.538 41.644 42.059 0.205 0.000 0.914 100 L HN 0.255 nan 8.230 nan 0.000 0.439 101 E N -0.002 120.235 120.200 0.062 0.000 2.150 101 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 101 E C 1.977 178.588 176.600 0.019 0.000 0.985 101 E CA 0.903 57.329 56.400 0.042 0.000 0.814 101 E CB 0.089 29.809 29.700 0.033 0.000 0.752 101 E HN 0.458 nan 8.360 nan 0.000 0.466 102 E N 0.149 120.326 120.200 -0.038 0.000 2.028 102 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 102 E C 1.391 177.971 176.600 -0.033 0.000 0.988 102 E CA 0.906 57.246 56.400 -0.101 0.000 0.799 102 E CB 0.013 29.559 29.700 -0.258 0.000 0.755 102 E HN 0.252 nan 8.360 nan 0.000 0.447 103 Y N -0.243 120.070 120.300 0.022 0.000 2.561 103 Y HA 0.172 4.722 4.550 -0.000 0.000 0.291 103 Y C 1.515 177.435 175.900 0.033 0.000 1.141 103 Y CA 0.860 58.973 58.100 0.022 0.000 1.303 103 Y CB 0.125 38.595 38.460 0.016 0.000 1.015 103 Y HN 0.279 nan 8.280 nan 0.000 0.547 104 G N 0.825 109.731 108.800 0.177 0.000 2.198 104 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 104 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 104 G C 0.310 175.284 174.900 0.123 0.000 1.042 104 G CA 0.172 45.342 45.100 0.116 0.000 0.791 104 G HN 0.422 nan 8.290 nan 0.000 0.502 105 K N 0.754 121.259 120.400 0.174 0.000 3.206 105 K HA 0.236 4.556 4.320 -0.000 0.000 0.180 105 K C -2.464 174.248 176.600 0.187 0.000 1.088 105 K CA -1.496 54.910 56.287 0.198 0.000 0.872 105 K CB 2.081 34.786 32.500 0.342 0.000 0.976 105 K HN 0.298 nan 8.250 nan 0.000 0.564 106 P HA -0.004 nan 4.420 nan 0.000 0.269 106 P C 0.147 177.379 177.300 -0.112 0.000 1.209 106 P CA -0.175 62.924 63.100 -0.001 0.000 0.776 106 P CB 0.750 32.419 31.700 -0.051 0.000 0.876 107 I N 3.071 123.531 120.570 -0.183 0.000 2.710 107 I HA -0.054 4.116 4.170 -0.000 0.000 0.286 107 I C 1.613 177.362 176.117 -0.612 0.000 1.181 107 I CA 0.701 61.785 61.300 -0.359 0.000 1.430 107 I CB -0.246 37.508 38.000 -0.409 0.000 1.367 107 I HN 0.418 nan 8.210 nan 0.000 0.577 108 D N 4.978 125.065 120.400 -0.521 0.000 2.232 108 D HA 0.009 4.649 4.640 -0.000 0.000 0.220 108 D C -0.354 175.317 176.300 -1.048 0.000 0.982 108 D CA 1.579 55.203 54.000 -0.627 0.000 0.892 108 D CB 0.330 40.969 40.800 -0.268 0.000 1.040 108 D HN 0.447 nan 8.370 nan 0.000 0.463 109 Y N -0.846 119.337 120.300 -0.195 0.000 2.571 109 Y HA 0.353 4.903 4.550 -0.000 0.000 0.341 109 Y C -0.572 175.292 175.900 -0.060 0.000 1.076 109 Y CA -0.965 57.104 58.100 -0.052 0.000 1.029 109 Y CB 2.112 40.548 38.460 -0.040 0.000 1.308 109 Y HN -0.391 nan 8.280 nan 0.000 0.461 110 V N 4.392 124.385 119.914 0.131 0.000 2.347 110 V HA 0.358 4.478 4.120 -0.000 0.000 0.280 110 V C -0.188 175.917 176.094 0.019 0.000 1.021 110 V CA -0.593 61.676 62.300 -0.051 0.000 0.847 110 V CB 0.847 32.448 31.823 -0.370 0.000 0.990 110 V HN 0.537 nan 8.190 nan 0.000 0.444 111 I N 5.358 125.937 120.570 0.016 0.000 2.301 111 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 111 I C 0.604 176.735 176.117 0.023 0.000 1.046 111 I CA 0.164 61.475 61.300 0.018 0.000 1.282 111 I CB 0.492 38.496 38.000 0.006 0.000 1.409 111 I HN 0.622 nan 8.210 nan 0.000 0.484 112 N N 8.166 126.883 118.700 0.027 0.000 2.439 112 N HA 0.312 5.052 4.740 -0.000 0.000 0.249 112 N C -0.610 174.916 175.510 0.026 0.000 1.003 112 N CA -0.574 52.497 53.050 0.036 0.000 0.942 112 N CB 0.861 39.374 38.487 0.045 0.000 1.115 112 N HN 0.536 nan 8.380 nan 0.000 0.505 113 I N 3.248 123.835 120.570 0.029 0.000 2.278 113 I HA 0.066 4.236 4.170 -0.000 0.000 0.296 113 I C 0.345 176.473 176.117 0.018 0.000 1.121 113 I CA -0.170 61.143 61.300 0.021 0.000 1.267 113 I CB 0.271 38.287 38.000 0.027 0.000 1.447 113 I HN 0.358 nan 8.210 nan 0.000 0.509 114 E N 5.453 125.659 120.200 0.010 0.000 2.299 114 E HA 0.320 4.670 4.350 -0.000 0.000 0.272 114 E C -0.911 175.687 176.600 -0.003 0.000 1.043 114 E CA -0.104 56.300 56.400 0.007 0.000 0.895 114 E CB 1.488 31.190 29.700 0.004 0.000 1.011 114 E HN 0.285 nan 8.360 nan 0.000 0.432 115 V N 3.626 123.539 119.914 -0.002 0.000 2.668 115 V HA 0.025 4.145 4.120 -0.000 0.000 0.304 115 V C -0.275 175.815 176.094 -0.006 0.000 1.071 115 V CA -1.075 61.217 62.300 -0.013 0.000 0.894 115 V CB 2.061 33.874 31.823 -0.017 0.000 1.008 115 V HN 0.656 nan 8.190 nan 0.000 0.425 116 D N 3.997 124.390 120.400 -0.012 0.000 2.531 116 D HA -0.056 4.583 4.640 -0.000 0.000 0.239 116 D C 1.177 177.479 176.300 0.004 0.000 1.144 116 D CA 0.361 54.359 54.000 -0.004 0.000 0.869 116 D CB 0.986 41.781 40.800 -0.008 0.000 1.160 116 D HN 0.575 nan 8.370 nan 0.000 0.484 117 K N 3.130 123.536 120.400 0.011 0.000 2.360 117 K HA -0.168 4.151 4.320 -0.000 0.000 0.201 117 K C 0.242 176.855 176.600 0.021 0.000 1.046 117 K CA 0.856 57.154 56.287 0.018 0.000 0.940 117 K CB 0.179 32.690 32.500 0.019 0.000 0.748 117 K HN 0.440 nan 8.250 nan 0.000 0.465 118 D N 0.132 120.543 120.400 0.018 0.000 2.355 118 D HA -0.066 4.574 4.640 -0.000 0.000 0.218 118 D C 1.342 177.661 176.300 0.031 0.000 1.004 118 D CA 0.627 54.641 54.000 0.023 0.000 0.880 118 D CB 0.475 41.286 40.800 0.019 0.000 0.911 118 D HN 0.210 nan 8.370 nan 0.000 0.528 119 V N -2.525 117.405 119.914 0.026 0.000 3.477 119 V HA 0.239 4.359 4.120 -0.000 0.000 0.297 119 V C 1.678 177.804 176.094 0.054 0.000 1.433 119 V CA -0.058 62.263 62.300 0.036 0.000 1.052 119 V CB -0.404 31.416 31.823 -0.006 0.000 0.895 119 V HN -0.022 nan 8.190 nan 0.000 0.438 120 L N -0.513 120.740 121.223 0.049 0.000 2.179 120 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 120 L C 2.510 179.432 176.870 0.087 0.000 1.096 120 L CA 1.736 56.613 54.840 0.062 0.000 0.779 120 L CB -0.369 41.718 42.059 0.047 0.000 0.922 120 L HN 0.437 nan 8.230 nan 0.000 0.443 121 M N 0.647 120.295 119.600 0.080 0.000 2.117 121 M HA -0.226 4.254 4.480 -0.000 0.000 0.262 121 M C 2.048 178.417 176.300 0.115 0.000 1.065 121 M CA 1.851 57.200 55.300 0.081 0.000 1.114 121 M CB -0.242 32.396 32.600 0.064 0.000 1.361 121 M HN 0.075 nan 8.290 nan 0.000 0.408 122 E N -0.044 120.246 120.200 0.151 0.000 2.072 122 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 122 E C 2.088 178.920 176.600 0.386 0.000 0.985 122 E CA 1.563 58.099 56.400 0.226 0.000 0.801 122 E CB -0.204 29.648 29.700 0.252 0.000 0.750 122 E HN 0.542 nan 8.360 nan 0.000 0.452 123 R N -0.262 120.447 120.500 0.349 0.000 2.091 123 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 123 R C 2.473 178.987 176.300 0.358 0.000 1.136 123 R CA 1.566 57.908 56.100 0.403 0.000 0.959 123 R CB -0.400 30.014 30.300 0.191 0.000 0.856 123 R HN 0.278 nan 8.270 nan 0.000 0.437 124 L N -0.134 121.207 121.223 0.197 0.000 2.131 124 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 124 L C 2.709 179.618 176.870 0.065 0.000 1.087 124 L CA 1.432 56.342 54.840 0.117 0.000 0.767 124 L CB -0.652 41.457 42.059 0.083 0.000 0.917 124 L HN 0.340 nan 8.230 nan 0.000 0.441 125 T N -3.239 111.354 114.554 0.064 0.000 2.821 125 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 125 T C 1.723 176.377 174.700 -0.078 0.000 1.046 125 T CA 1.074 63.178 62.100 0.006 0.000 1.139 125 T CB -0.637 68.243 68.868 0.020 0.000 0.871 125 T HN 0.355 nan 8.240 nan 0.000 0.454 126 G N 0.830 109.533 108.800 -0.162 0.000 3.088 126 G HA2 0.157 4.117 3.960 -0.000 0.000 0.212 126 G HA3 0.157 4.117 3.960 -0.000 0.000 0.212 126 G C 0.577 175.132 174.900 -0.574 0.000 1.173 126 G CA -0.694 44.082 45.100 -0.539 0.000 0.779 126 G HN 0.606 nan 8.290 nan 0.000 0.540 127 R N 0.731 121.106 120.500 -0.208 0.000 2.491 127 R HA 0.372 4.712 4.340 -0.000 0.000 0.283 127 R C -0.547 175.692 176.300 -0.102 0.000 1.072 127 R CA -0.210 55.845 56.100 -0.075 0.000 1.048 127 R CB 0.404 30.714 30.300 0.017 0.000 0.983 127 R HN -0.090 nan 8.270 nan 0.000 0.450 128 R N 4.886 125.354 120.500 -0.053 0.000 2.538 128 R HA 0.406 4.746 4.340 -0.000 0.000 0.292 128 R C -0.937 175.350 176.300 -0.022 0.000 1.008 128 R CA -0.742 55.317 56.100 -0.068 0.000 0.896 128 R CB 1.589 31.876 30.300 -0.021 0.000 1.187 128 R HN 0.740 nan 8.270 nan 0.000 0.440 129 I N 1.166 121.608 120.570 -0.213 0.000 2.569 129 I HA 0.324 4.494 4.170 -0.000 0.000 0.296 129 I C -0.263 175.856 176.117 0.003 0.000 1.028 129 I CA -0.879 60.328 61.300 -0.155 0.000 1.082 129 I CB 1.929 39.743 38.000 -0.309 0.000 1.264 129 I HN 0.693 nan 8.210 nan 0.000 0.429 130 C N 5.959 125.354 119.300 0.159 0.000 2.624 130 C HA 0.202 4.662 4.460 -0.000 0.000 0.397 130 C C 1.731 176.884 174.990 0.272 0.000 1.331 130 C CA 0.098 59.252 59.018 0.228 0.000 1.716 130 C CB -0.469 27.399 27.740 0.214 0.000 2.452 130 C HN 0.872 nan 8.230 nan 0.000 0.586 131 S N 3.716 119.603 115.700 0.311 0.000 2.660 131 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 131 S C 0.874 175.536 174.600 0.102 0.000 0.966 131 S CA 0.642 58.971 58.200 0.214 0.000 0.940 131 S CB -0.201 63.039 63.200 0.067 0.000 0.773 131 S HN 0.764 nan 8.310 nan 0.000 0.535 132 V N 0.488 120.467 119.914 0.107 0.000 2.911 132 V HA 0.053 4.173 4.120 -0.000 0.000 0.237 132 V C 2.345 178.474 176.094 0.059 0.000 1.156 132 V CA 0.793 63.134 62.300 0.067 0.000 1.180 132 V CB 0.120 31.981 31.823 0.062 0.000 0.932 132 V HN 0.855 nan 8.190 nan 0.000 0.483 133 C N -0.402 118.940 119.300 0.070 0.000 3.403 133 C HA 0.651 5.110 4.460 -0.000 0.000 0.317 133 C C 1.953 176.965 174.990 0.038 0.000 1.346 133 C CA 0.135 59.181 59.018 0.046 0.000 1.743 133 C CB 0.137 27.902 27.740 0.041 0.000 2.308 133 C HN 0.954 nan 8.230 nan 0.000 0.675 134 G N 1.260 110.100 108.800 0.065 0.000 2.184 134 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 134 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 134 G C 0.243 175.139 174.900 -0.007 0.000 0.975 134 G CA 0.831 45.962 45.100 0.052 0.000 0.642 134 G HN 0.942 nan 8.290 nan 0.000 0.536 135 T N 1.112 115.641 114.554 -0.041 0.000 2.855 135 T HA 0.492 4.842 4.350 -0.000 0.000 0.314 135 T C 1.073 175.627 174.700 -0.243 0.000 1.077 135 T CA 1.370 63.379 62.100 -0.152 0.000 1.095 135 T CB 0.421 69.159 68.868 -0.217 0.000 0.987 135 T HN 1.193 nan 8.240 nan 0.000 0.546 136 T N 1.846 116.215 114.554 -0.307 0.000 2.918 136 T HA 0.691 5.041 4.350 -0.000 0.000 0.286 136 T C -1.275 173.176 174.700 -0.416 0.000 1.026 136 T CA -0.691 61.256 62.100 -0.256 0.000 1.031 136 T CB 0.938 69.751 68.868 -0.091 0.000 1.046 136 T HN 0.573 nan 8.240 nan 0.000 0.479 137 Y N -0.388 119.926 120.300 0.023 0.000 2.605 137 Y HA 0.621 5.171 4.550 -0.000 0.000 0.343 137 Y C 0.084 176.036 175.900 0.087 0.000 1.036 137 Y CA -1.135 56.996 58.100 0.051 0.000 1.065 137 Y CB 1.970 40.439 38.460 0.015 0.000 1.288 137 Y HN 0.843 nan 8.280 nan 0.000 0.481 138 H N 2.160 121.347 119.070 0.195 0.000 2.782 138 H HA 0.319 4.875 4.556 -0.000 0.000 0.347 138 H C 0.292 175.628 175.328 0.014 0.000 1.038 138 H CA -0.400 55.705 56.048 0.095 0.000 1.255 138 H CB 1.655 31.511 29.762 0.156 0.000 1.623 138 H HN 0.784 nan 8.280 nan 0.000 0.525 139 L N 3.540 124.603 121.223 -0.267 0.000 2.103 139 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 139 L C 1.661 178.500 176.870 -0.052 0.000 1.080 139 L CA 1.555 56.300 54.840 -0.158 0.000 0.764 139 L CB -0.174 41.741 42.059 -0.240 0.000 0.890 139 L HN 0.368 nan 8.230 nan 0.000 0.435 140 V N -2.600 117.338 119.914 0.040 0.000 2.908 140 V HA -0.022 4.098 4.120 -0.000 0.000 0.240 140 V C 1.728 177.770 176.094 -0.086 0.000 1.117 140 V CA 0.553 62.774 62.300 -0.132 0.000 1.133 140 V CB -0.136 31.426 31.823 -0.434 0.000 0.857 140 V HN 0.118 nan 8.190 nan 0.000 0.478 141 F N 0.687 120.742 119.950 0.175 0.000 2.512 141 F HA 0.223 4.750 4.527 0.000 0.000 0.296 141 F C 1.162 177.000 175.800 0.062 0.000 1.110 141 F CA 0.613 58.609 58.000 -0.007 0.000 1.446 141 F CB -0.227 38.626 39.000 -0.245 0.000 1.092 141 F HN 0.306 nan 8.300 nan 0.000 0.554 142 N N -0.115 118.761 118.700 0.294 0.000 2.805 142 N HA 0.138 4.878 4.740 -0.000 0.000 0.216 142 N C -3.185 172.491 175.510 0.277 0.000 1.447 142 N CA -1.507 51.693 53.050 0.250 0.000 0.785 142 N CB 0.772 39.398 38.487 0.231 0.000 1.458 142 N HN -0.191 nan 8.380 nan 0.000 0.547 143 P HA 0.374 nan 4.420 nan 0.000 0.276 143 P C -2.682 174.616 177.300 -0.004 0.000 1.244 143 P CA -0.917 62.229 63.100 0.078 0.000 0.801 143 P CB 0.698 32.410 31.700 0.020 0.000 1.006 144 P HA 0.193 nan 4.420 nan 0.000 0.276 144 P C 0.715 177.898 177.300 -0.196 0.000 1.252 144 P CA -0.269 62.552 63.100 -0.465 0.000 0.802 144 P CB 0.992 32.222 31.700 -0.783 0.000 1.035 145 K N 0.199 120.514 120.400 -0.141 0.000 1.991 145 K HA -0.028 4.292 4.320 -0.000 0.000 0.212 145 K C 0.643 177.196 176.600 -0.078 0.000 1.049 145 K CA 1.724 57.968 56.287 -0.070 0.000 0.932 145 K CB -1.014 31.461 32.500 -0.042 0.000 0.717 145 K HN 0.511 nan 8.250 nan 0.000 0.441 146 T N 3.195 117.690 114.554 -0.098 0.000 2.756 146 T HA 0.267 4.617 4.350 -0.000 0.000 0.290 146 T C -2.726 171.910 174.700 -0.107 0.000 0.985 146 T CA -1.753 60.298 62.100 -0.080 0.000 0.955 146 T CB 1.603 70.435 68.868 -0.060 0.000 0.930 146 T HN 0.035 nan 8.240 nan 0.000 0.451 147 P HA 0.109 nan 4.420 nan 0.000 0.261 147 P C 0.983 178.235 177.300 -0.081 0.000 1.183 147 P CA 0.712 63.758 63.100 -0.090 0.000 0.761 147 P CB 0.387 32.049 31.700 -0.063 0.000 0.785 148 G N 2.806 111.550 108.800 -0.094 0.000 2.195 148 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 148 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 148 G C 0.091 174.959 174.900 -0.053 0.000 0.984 148 G CA 0.261 45.325 45.100 -0.059 0.000 0.633 148 G HN 0.771 nan 8.290 nan 0.000 0.525 149 I N -2.540 117.973 120.570 -0.095 0.000 2.969 149 I HA 0.745 4.915 4.170 -0.000 0.000 0.307 149 I C 0.535 176.572 176.117 -0.134 0.000 1.149 149 I CA -1.501 59.758 61.300 -0.069 0.000 1.008 149 I CB 1.790 39.766 38.000 -0.040 0.000 1.232 149 I HN 0.191 nan 8.210 nan 0.000 0.435 150 C N 3.614 122.894 119.300 -0.033 0.000 2.652 150 C HA 0.187 4.647 4.460 -0.000 0.000 0.412 150 C C 1.485 176.485 174.990 0.017 0.000 1.294 150 C CA 0.381 59.418 59.018 0.033 0.000 2.127 150 C CB 0.030 27.880 27.740 0.184 0.000 2.691 150 C HN 0.974 nan 8.230 nan 0.000 0.615 151 D N 1.782 122.232 120.400 0.083 0.000 2.091 151 D HA -0.057 4.583 4.640 -0.000 0.000 0.199 151 D C 1.959 178.314 176.300 0.091 0.000 0.980 151 D CA 1.577 55.624 54.000 0.080 0.000 0.831 151 D CB -0.011 40.885 40.800 0.158 0.000 0.987 151 D HN 0.667 nan 8.370 nan 0.000 0.460 152 K N 0.184 120.663 120.400 0.132 0.000 1.978 152 K HA -0.148 4.172 4.320 -0.000 0.000 0.214 152 K C 1.621 178.258 176.600 0.061 0.000 1.049 152 K CA 1.967 58.306 56.287 0.085 0.000 0.939 152 K CB -0.124 32.425 32.500 0.083 0.000 0.721 152 K HN 0.263 nan 8.250 nan 0.000 0.441 153 D N -2.781 117.659 120.400 0.066 0.000 2.379 153 D HA 0.111 4.751 4.640 -0.000 0.000 0.218 153 D C 1.001 177.325 176.300 0.040 0.000 1.006 153 D CA 0.555 54.584 54.000 0.048 0.000 0.893 153 D CB 0.539 41.368 40.800 0.048 0.000 1.019 153 D HN 0.326 nan 8.370 nan 0.000 0.503 154 G N -0.380 108.447 108.800 0.045 0.000 2.154 154 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.186 154 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.186 154 G C 0.616 175.535 174.900 0.031 0.000 1.000 154 G CA -0.206 44.911 45.100 0.027 0.000 0.664 154 G HN 0.699 nan 8.290 nan 0.000 0.513 155 G N -0.356 108.475 108.800 0.052 0.000 2.634 155 G HA2 0.511 4.471 3.960 -0.000 0.000 0.255 155 G HA3 0.511 4.471 3.960 -0.000 0.000 0.255 155 G C 0.064 175.002 174.900 0.063 0.000 1.205 155 G CA -0.215 44.920 45.100 0.058 0.000 0.884 155 G HN 0.462 nan 8.290 nan 0.000 0.549 156 E N -0.714 119.527 120.200 0.069 0.000 2.331 156 E HA 0.282 4.632 4.350 -0.000 0.000 0.272 156 E C -0.175 176.509 176.600 0.141 0.000 1.036 156 E CA -0.110 56.336 56.400 0.077 0.000 0.864 156 E CB 1.343 31.081 29.700 0.063 0.000 1.035 156 E HN 0.195 nan 8.360 nan 0.000 0.408 157 L N 3.406 124.700 121.223 0.119 0.000 2.325 157 L HA 0.463 4.803 4.340 -0.000 0.000 0.279 157 L C -0.455 176.527 176.870 0.186 0.000 1.054 157 L CA -0.852 54.074 54.840 0.142 0.000 0.804 157 L CB 0.189 42.277 42.059 0.048 0.000 1.200 157 L HN 0.606 nan 8.230 nan 0.000 0.436 158 Y N 0.048 120.370 120.300 0.036 0.000 2.705 158 Y HA 0.582 5.132 4.550 -0.000 0.000 0.332 158 Y C -1.087 174.829 175.900 0.026 0.000 1.157 158 Y CA -1.446 56.668 58.100 0.023 0.000 1.091 158 Y CB 1.145 39.618 38.460 0.021 0.000 1.301 158 Y HN 0.431 nan 8.280 nan 0.000 0.488 159 Q N 1.539 121.332 119.800 -0.012 0.000 2.307 159 Q HA 0.427 4.767 4.340 -0.000 0.000 0.262 159 Q C -0.835 175.176 176.000 0.018 0.000 0.961 159 Q CA -0.951 54.795 55.803 -0.094 0.000 0.882 159 Q CB 2.069 30.805 28.738 -0.003 0.000 1.264 159 Q HN 0.558 nan 8.270 nan 0.000 0.446 160 R N 0.808 121.254 120.500 -0.091 0.000 2.585 160 R HA 0.004 4.344 4.340 -0.000 0.000 0.275 160 R C 0.986 177.355 176.300 0.115 0.000 1.018 160 R CA 0.308 56.465 56.100 0.095 0.000 1.072 160 R CB 0.485 30.806 30.300 0.036 0.000 0.953 160 R HN 0.881 nan 8.270 nan 0.000 0.419 161 A N 3.095 126.005 122.820 0.149 0.000 1.978 161 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 161 A C 1.217 178.841 177.584 0.065 0.000 1.170 161 A CA 1.958 54.053 52.037 0.096 0.000 0.636 161 A CB -0.270 18.780 19.000 0.084 0.000 0.810 161 A HN 0.887 nan 8.150 nan 0.000 0.448 162 D N -1.151 119.289 120.400 0.066 0.000 2.325 162 D HA 0.017 4.657 4.640 -0.000 0.000 0.225 162 D C -0.053 176.273 176.300 0.045 0.000 1.096 162 D CA 0.273 54.303 54.000 0.051 0.000 0.844 162 D CB -0.262 40.571 40.800 0.055 0.000 0.925 162 D HN 0.232 nan 8.370 nan 0.000 0.513 163 D N 0.810 121.234 120.400 0.040 0.000 2.328 163 D HA -0.021 4.619 4.640 -0.000 0.000 0.221 163 D C 0.470 176.786 176.300 0.027 0.000 1.072 163 D CA -0.076 53.943 54.000 0.031 0.000 0.850 163 D CB -0.115 40.695 40.800 0.016 0.000 0.922 163 D HN 0.422 nan 8.370 nan 0.000 0.516 164 N N 0.797 119.514 118.700 0.028 0.000 2.508 164 N HA -0.075 4.665 4.740 -0.000 0.000 0.264 164 N C 1.045 176.569 175.510 0.023 0.000 1.216 164 N CA -0.083 52.981 53.050 0.023 0.000 0.943 164 N CB 1.839 40.339 38.487 0.022 0.000 1.113 164 N HN 0.036 nan 8.380 nan 0.000 0.447 165 E N 0.999 121.211 120.200 0.021 0.000 2.095 165 E HA -0.376 3.973 4.350 -0.000 0.000 0.212 165 E C 1.361 177.974 176.600 0.022 0.000 1.044 165 E CA 2.066 58.480 56.400 0.022 0.000 0.857 165 E CB -0.096 29.615 29.700 0.018 0.000 0.764 165 E HN 0.818 nan 8.360 nan 0.000 0.462 166 E N -0.976 119.235 120.200 0.018 0.000 2.051 166 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 166 E C 2.032 178.643 176.600 0.019 0.000 0.991 166 E CA 1.850 58.260 56.400 0.016 0.000 0.799 166 E CB -0.023 29.684 29.700 0.012 0.000 0.748 166 E HN 0.343 nan 8.360 nan 0.000 0.449 167 T N 0.425 114.992 114.554 0.021 0.000 2.821 167 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 167 T C 1.946 176.664 174.700 0.030 0.000 1.046 167 T CA 1.098 63.213 62.100 0.024 0.000 1.139 167 T CB -0.161 68.723 68.868 0.026 0.000 0.871 167 T HN 0.013 nan 8.240 nan 0.000 0.454 168 V N 1.632 121.565 119.914 0.032 0.000 2.287 168 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 168 V C 2.733 178.848 176.094 0.035 0.000 1.053 168 V CA 1.939 64.262 62.300 0.037 0.000 1.027 168 V CB -0.853 30.994 31.823 0.040 0.000 0.646 168 V HN 0.445 nan 8.190 nan 0.000 0.447 169 S N -0.587 115.131 115.700 0.030 0.000 2.370 169 S HA -0.265 4.205 4.470 -0.000 0.000 0.226 169 S C 2.026 176.642 174.600 0.026 0.000 1.033 169 S CA 1.917 60.134 58.200 0.027 0.000 1.011 169 S CB -0.341 62.873 63.200 0.023 0.000 0.852 169 S HN 0.483 nan 8.310 nan 0.000 0.457 170 K N 1.533 121.948 120.400 0.025 0.000 2.026 170 K HA 0.018 4.338 4.320 -0.000 0.000 0.208 170 K C 2.128 178.745 176.600 0.029 0.000 1.048 170 K CA 1.299 57.600 56.287 0.024 0.000 0.929 170 K CB -0.213 32.300 32.500 0.022 0.000 0.713 170 K HN 0.214 nan 8.250 nan 0.000 0.439 171 R N -0.098 120.423 120.500 0.034 0.000 2.081 171 R HA -0.044 4.295 4.340 -0.000 0.000 0.235 171 R C 2.355 178.677 176.300 0.038 0.000 1.131 171 R CA 1.571 57.694 56.100 0.039 0.000 0.960 171 R CB -0.444 29.883 30.300 0.045 0.000 0.856 171 R HN 0.168 nan 8.270 nan 0.000 0.436 172 L N 0.400 121.644 121.223 0.035 0.000 2.083 172 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 172 L C 2.613 179.500 176.870 0.028 0.000 1.083 172 L CA 1.316 56.175 54.840 0.033 0.000 0.752 172 L CB -0.405 41.674 42.059 0.032 0.000 0.899 172 L HN 0.325 nan 8.230 nan 0.000 0.433 173 E N 0.175 120.391 120.200 0.026 0.000 2.015 173 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 173 E C 2.238 178.851 176.600 0.021 0.000 0.991 173 E CA 1.504 57.917 56.400 0.021 0.000 0.802 173 E CB 0.124 29.836 29.700 0.020 0.000 0.759 173 E HN 0.214 nan 8.360 nan 0.000 0.447 174 V N 1.491 121.420 119.914 0.024 0.000 2.332 174 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 174 V C 1.731 177.838 176.094 0.022 0.000 1.055 174 V CA 2.287 64.602 62.300 0.024 0.000 1.038 174 V CB -0.703 31.138 31.823 0.030 0.000 0.651 174 V HN 0.298 nan 8.190 nan 0.000 0.450 175 N N -0.759 117.957 118.700 0.027 0.000 2.333 175 N HA 0.019 4.759 4.740 -0.000 0.000 0.178 175 N C 1.817 177.341 175.510 0.023 0.000 1.018 175 N CA 0.835 53.901 53.050 0.027 0.000 0.882 175 N CB -0.195 38.315 38.487 0.038 0.000 0.984 175 N HN 0.346 nan 8.380 nan 0.000 0.434 176 M N 0.928 120.541 119.600 0.023 0.000 2.149 176 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 176 M C 1.741 178.050 176.300 0.015 0.000 1.064 176 M CA 1.442 56.754 55.300 0.020 0.000 1.102 176 M CB -0.286 32.325 32.600 0.019 0.000 1.369 176 M HN 0.193 nan 8.290 nan 0.000 0.408 177 K N -0.777 119.630 120.400 0.012 0.000 2.486 177 K HA -0.076 4.244 4.320 -0.000 0.000 0.194 177 K C 1.377 177.977 176.600 0.000 0.000 1.033 177 K CA 0.780 57.070 56.287 0.006 0.000 1.004 177 K CB 0.054 32.557 32.500 0.006 0.000 0.798 177 K HN 0.291 nan 8.250 nan 0.000 0.495 178 Q N 0.431 120.231 119.800 0.001 0.000 2.352 178 Q HA 0.079 4.419 4.340 -0.000 0.000 0.212 178 Q C 1.422 177.419 176.000 -0.004 0.000 0.888 178 Q CA 0.717 56.513 55.803 -0.011 0.000 0.934 178 Q CB 0.594 29.323 28.738 -0.015 0.000 1.093 178 Q HN 0.329 nan 8.270 nan 0.000 0.523 179 T N 1.600 116.160 114.554 0.011 0.000 2.614 179 T HA -0.206 4.144 4.350 -0.000 0.000 0.263 179 T C 1.803 176.519 174.700 0.026 0.000 1.055 179 T CA 1.777 63.891 62.100 0.024 0.000 1.162 179 T CB -0.092 68.793 68.868 0.028 0.000 0.863 179 T HN 0.131 nan 8.240 nan 0.000 0.414 180 Q N 1.229 121.040 119.800 0.019 0.000 2.135 180 Q HA -0.052 4.287 4.340 -0.000 0.000 0.204 180 Q C -0.808 175.203 176.000 0.018 0.000 0.981 180 Q CA 1.801 57.616 55.803 0.020 0.000 0.856 180 Q CB -1.172 27.574 28.738 0.013 0.000 0.902 180 Q HN 0.374 nan 8.270 nan 0.000 0.425 181 P HA -0.113 nan 4.420 nan 0.000 0.219 181 P C 0.938 178.236 177.300 -0.003 0.000 1.150 181 P CA 0.755 63.852 63.100 -0.004 0.000 0.814 181 P CB 0.027 31.711 31.700 -0.028 0.000 0.787 182 L N -1.190 120.026 121.223 -0.011 0.000 2.131 182 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 182 L C 2.072 179.002 176.870 0.099 0.000 1.087 182 L CA 1.562 56.394 54.840 -0.014 0.000 0.767 182 L CB -1.207 40.859 42.059 0.013 0.000 0.917 182 L HN -0.124 nan 8.230 nan 0.000 0.441 183 L N -0.817 120.468 121.223 0.103 0.000 2.046 183 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 183 L C 2.136 179.055 176.870 0.083 0.000 1.077 183 L CA 1.169 56.080 54.840 0.120 0.000 0.747 183 L CB -0.789 41.315 42.059 0.075 0.000 0.896 183 L HN 0.243 nan 8.230 nan 0.000 0.432 184 D N -0.213 120.217 120.400 0.051 0.000 2.117 184 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 184 D C 1.897 178.198 176.300 0.001 0.000 0.987 184 D CA 1.161 55.173 54.000 0.021 0.000 0.829 184 D CB -0.255 40.556 40.800 0.019 0.000 0.961 184 D HN 0.201 nan 8.370 nan 0.000 0.460 185 F N 0.230 120.087 119.950 -0.155 0.000 2.102 185 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 185 F C 1.956 177.586 175.800 -0.284 0.000 1.105 185 F CA 1.402 59.248 58.000 -0.257 0.000 1.239 185 F CB -0.188 38.571 39.000 -0.401 0.000 0.991 185 F HN -0.067 nan 8.300 nan 0.000 0.474 186 Y N -0.790 119.493 120.300 -0.027 0.000 2.395 186 Y HA -0.038 4.512 4.550 -0.000 0.000 0.293 186 Y C 2.858 178.547 175.900 -0.351 0.000 1.123 186 Y CA 1.018 58.950 58.100 -0.279 0.000 1.227 186 Y CB -1.139 37.265 38.460 -0.094 0.000 1.012 186 Y HN 0.141 nan 8.280 nan 0.000 0.552 187 S N -0.320 115.351 115.700 -0.048 0.000 2.383 187 S HA -0.166 4.304 4.470 -0.000 0.000 0.227 187 S C 2.154 176.676 174.600 -0.131 0.000 1.026 187 S CA 1.167 59.327 58.200 -0.068 0.000 0.981 187 S CB -0.167 63.019 63.200 -0.024 0.000 0.818 187 S HN 0.452 nan 8.310 nan 0.000 0.472 188 E N 0.797 120.887 120.200 -0.183 0.000 2.150 188 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 188 E C 1.507 177.956 176.600 -0.251 0.000 0.985 188 E CA 0.883 57.161 56.400 -0.203 0.000 0.814 188 E CB -0.036 29.522 29.700 -0.236 0.000 0.752 188 E HN 0.309 nan 8.360 nan 0.000 0.466 189 K N -0.793 119.378 120.400 -0.382 0.000 2.296 189 K HA 0.018 4.338 4.320 -0.000 0.000 0.200 189 K C 1.544 177.977 176.600 -0.278 0.000 1.048 189 K CA 0.930 56.985 56.287 -0.386 0.000 0.966 189 K CB -0.045 32.072 32.500 -0.638 0.000 0.754 189 K HN 0.317 nan 8.250 nan 0.000 0.466 190 G N 1.150 109.787 108.800 -0.272 0.000 2.194 190 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.236 190 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.236 190 G C 0.458 175.365 174.900 0.013 0.000 0.987 190 G CA 0.373 45.418 45.100 -0.092 0.000 0.635 190 G HN 0.422 nan 8.290 nan 0.000 0.520 191 Y N -0.605 119.718 120.300 0.040 0.000 2.683 191 Y HA 0.786 5.336 4.550 -0.000 0.000 0.297 191 Y C 0.772 176.757 175.900 0.142 0.000 1.147 191 Y CA -1.247 56.889 58.100 0.060 0.000 1.274 191 Y CB 0.072 38.362 38.460 -0.284 0.000 1.143 191 Y HN 0.217 nan 8.280 nan 0.000 0.527 192 L N 2.726 124.004 121.223 0.091 0.000 2.319 192 L HA 0.720 5.060 4.340 -0.000 0.000 0.280 192 L C -0.192 176.744 176.870 0.110 0.000 1.099 192 L CA -0.868 54.023 54.840 0.084 0.000 0.828 192 L CB 0.673 42.763 42.059 0.052 0.000 1.150 192 L HN 0.327 nan 8.230 nan 0.000 0.442 193 A N 4.656 127.531 122.820 0.092 0.000 2.311 193 A HA 0.631 4.951 4.320 -0.000 0.000 0.306 193 A C -0.585 177.003 177.584 0.008 0.000 1.189 193 A CA -0.700 51.353 52.037 0.027 0.000 0.791 193 A CB 0.182 19.170 19.000 -0.020 0.000 1.172 193 A HN 0.767 nan 8.150 nan 0.000 0.481 194 N N 0.432 119.131 118.700 -0.002 0.000 2.498 194 N HA 0.601 5.341 4.740 -0.000 0.000 0.287 194 N C -0.787 174.714 175.510 -0.015 0.000 1.097 194 N CA -0.024 53.026 53.050 -0.001 0.000 0.973 194 N CB 1.725 40.213 38.487 0.003 0.000 1.153 194 N HN 0.335 nan 8.380 nan 0.000 0.472 195 V N 1.747 121.655 119.914 -0.010 0.000 2.789 195 V HA 0.336 4.456 4.120 -0.000 0.000 0.311 195 V C -0.446 175.642 176.094 -0.011 0.000 1.073 195 V CA -1.027 61.264 62.300 -0.016 0.000 0.921 195 V CB 2.022 33.837 31.823 -0.013 0.000 1.009 195 V HN 0.651 nan 8.190 nan 0.000 0.426 196 N N 2.792 121.482 118.700 -0.016 0.000 2.402 196 N HA 0.229 4.969 4.740 -0.000 0.000 0.252 196 N C 0.975 176.474 175.510 -0.019 0.000 1.118 196 N CA 0.428 53.467 53.050 -0.018 0.000 0.945 196 N CB 1.573 40.047 38.487 -0.022 0.000 1.147 196 N HN 0.836 nan 8.380 nan 0.000 0.495 197 G N 2.344 111.133 108.800 -0.019 0.000 2.985 197 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.209 197 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.209 197 G C 0.340 175.209 174.900 -0.052 0.000 1.165 197 G CA 0.021 45.106 45.100 -0.024 0.000 0.776 197 G HN 0.630 nan 8.290 nan 0.000 0.541 198 Q N 0.738 120.503 119.800 -0.057 0.000 3.091 198 Q HA 0.354 4.694 4.340 -0.000 0.000 0.301 198 Q C 0.315 176.263 176.000 -0.086 0.000 1.337 198 Q CA -0.244 55.507 55.803 -0.087 0.000 1.083 198 Q CB 0.152 28.845 28.738 -0.076 0.000 1.477 198 Q HN 0.655 nan 8.270 nan 0.000 0.537 199 R N -1.786 118.660 120.500 -0.091 0.000 2.835 199 R HA 0.299 4.639 4.340 -0.000 0.000 0.271 199 R C -1.592 174.667 176.300 -0.069 0.000 1.013 199 R CA -1.054 55.002 56.100 -0.074 0.000 0.876 199 R CB 0.336 30.611 30.300 -0.043 0.000 1.348 199 R HN -0.052 nan 8.270 nan 0.000 0.453 200 D N 0.683 121.059 120.400 -0.041 0.000 2.548 200 D HA 0.054 4.694 4.640 -0.000 0.000 0.231 200 D C 1.218 177.515 176.300 -0.004 0.000 1.142 200 D CA 0.281 54.269 54.000 -0.020 0.000 0.866 200 D CB 0.523 41.325 40.800 0.003 0.000 1.190 200 D HN 0.476 nan 8.370 nan 0.000 0.469 201 I N 1.287 121.858 120.570 0.003 0.000 2.194 201 I HA -0.382 3.788 4.170 -0.000 0.000 0.246 201 I C 2.467 178.619 176.117 0.059 0.000 1.093 201 I CA 1.443 62.755 61.300 0.020 0.000 1.355 201 I CB -0.309 37.701 38.000 0.017 0.000 1.046 201 I HN 0.539 nan 8.210 nan 0.000 0.413 202 Q N 0.175 120.012 119.800 0.061 0.000 2.224 202 Q HA -0.210 4.130 4.340 -0.000 0.000 0.203 202 Q C 1.310 177.368 176.000 0.097 0.000 0.970 202 Q CA 1.571 57.433 55.803 0.098 0.000 0.865 202 Q CB -0.276 28.505 28.738 0.073 0.000 0.922 202 Q HN 0.442 nan 8.270 nan 0.000 0.445 203 D N 0.848 121.279 120.400 0.052 0.000 2.162 203 D HA -0.059 4.581 4.640 -0.000 0.000 0.203 203 D C 2.133 178.450 176.300 0.028 0.000 0.967 203 D CA 0.952 54.969 54.000 0.028 0.000 0.840 203 D CB 0.101 40.905 40.800 0.007 0.000 0.972 203 D HN 0.143 nan 8.370 nan 0.000 0.482 204 V N 0.836 120.775 119.914 0.042 0.000 2.295 204 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 204 V C 2.254 178.400 176.094 0.086 0.000 1.049 204 V CA 1.324 63.650 62.300 0.044 0.000 1.024 204 V CB -0.649 31.198 31.823 0.040 0.000 0.648 204 V HN 0.161 nan 8.190 nan 0.000 0.447 205 Y N 1.388 121.684 120.300 -0.008 0.000 2.293 205 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 205 Y C 2.369 178.273 175.900 0.006 0.000 1.137 205 Y CA 0.850 58.952 58.100 0.002 0.000 1.202 205 Y CB -0.695 37.770 38.460 0.010 0.000 0.990 205 Y HN 0.152 nan 8.280 nan 0.000 0.537 206 A N 0.138 122.921 122.820 -0.061 0.000 1.883 206 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 206 A C 1.977 179.465 177.584 -0.161 0.000 1.186 206 A CA 2.180 54.136 52.037 -0.134 0.000 0.624 206 A CB -0.852 18.121 19.000 -0.044 0.000 0.822 206 A HN 0.484 nan 8.150 nan 0.000 0.444 207 D N -0.542 119.796 120.400 -0.103 0.000 2.144 207 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 207 D C 2.020 178.244 176.300 -0.127 0.000 0.978 207 D CA 1.239 55.182 54.000 -0.095 0.000 0.833 207 D CB -0.363 40.403 40.800 -0.056 0.000 0.961 207 D HN 0.223 nan 8.370 nan 0.000 0.470 208 V N 0.727 120.554 119.914 -0.144 0.000 2.358 208 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 208 V C 2.394 178.342 176.094 -0.244 0.000 1.047 208 V CA 1.400 63.611 62.300 -0.148 0.000 1.035 208 V CB -0.318 31.484 31.823 -0.035 0.000 0.658 208 V HN 0.142 nan 8.190 nan 0.000 0.452 209 K N -0.150 120.005 120.400 -0.409 0.000 2.097 209 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 209 K C 1.744 178.239 176.600 -0.175 0.000 1.050 209 K CA 1.517 57.606 56.287 -0.330 0.000 0.938 209 K CB -0.163 32.055 32.500 -0.469 0.000 0.718 209 K HN 0.386 nan 8.250 nan 0.000 0.442 210 D N 0.704 121.003 120.400 -0.168 0.000 2.265 210 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 210 D C 1.614 177.835 176.300 -0.131 0.000 0.977 210 D CA 0.678 54.605 54.000 -0.122 0.000 0.871 210 D CB 0.118 40.853 40.800 -0.108 0.000 0.925 210 D HN 0.188 nan 8.370 nan 0.000 0.485 211 L N -0.426 120.701 121.223 -0.161 0.000 2.130 211 L HA 0.016 4.356 4.340 -0.000 0.000 0.200 211 L C 1.754 178.504 176.870 -0.200 0.000 1.075 211 L CA 0.967 55.688 54.840 -0.197 0.000 0.768 211 L CB -0.483 41.448 42.059 -0.215 0.000 0.933 211 L HN -0.133 nan 8.230 nan 0.000 0.451 212 L N 0.283 121.376 121.223 -0.216 0.000 2.127 212 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 212 L C 2.480 179.244 176.870 -0.177 0.000 1.089 212 L CA 1.390 56.053 54.840 -0.295 0.000 0.757 212 L CB -1.224 40.507 42.059 -0.548 0.000 0.899 212 L HN 0.329 nan 8.230 nan 0.000 0.434 213 E N -0.446 119.721 120.200 -0.056 0.000 2.401 213 E HA -0.080 4.270 4.350 -0.000 0.000 0.199 213 E C 2.012 178.604 176.600 -0.013 0.000 1.023 213 E CA 0.970 57.387 56.400 0.028 0.000 0.859 213 E CB -0.213 29.500 29.700 0.022 0.000 0.780 213 E HN 0.512 nan 8.360 nan 0.000 0.523 214 G N -0.254 108.510 108.800 -0.060 0.000 3.088 214 G HA2 0.067 4.027 3.960 -0.000 0.000 0.217 214 G HA3 0.067 4.027 3.960 -0.000 0.000 0.217 214 G C 1.196 176.070 174.900 -0.043 0.000 1.159 214 G CA -0.234 44.833 45.100 -0.054 0.000 0.760 214 G HN 0.151 nan 8.290 nan 0.000 0.550 215 L N -0.228 120.961 121.223 -0.056 0.000 2.728 215 L HA 0.314 4.654 4.340 -0.000 0.000 0.238 215 L C 1.033 177.885 176.870 -0.030 0.000 1.143 215 L CA -0.235 54.581 54.840 -0.040 0.000 0.937 215 L CB 0.110 42.132 42.059 -0.062 0.000 1.225 215 L HN 0.002 nan 8.230 nan 0.000 0.507 216 K N 0.000 120.398 120.400 -0.003 0.000 2.780 216 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 216 K CA 0.000 56.304 56.287 0.028 0.000 0.838 216 K CB 0.000 32.534 32.500 0.057 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543