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 2oqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE CTSLTLETAD RKHVLARTMD FAFQLGTEVI LYPRRYSWNS EXADGRAHQT DATA SEQUENCE QYAFIGMGRK LGNIXLFADG INESGLSCAA LYFPGYAEYE KTIREDTVHI DATA SEQUENCE VPHEFVTWVL SVCQSLEDVK EKIRSLTIVE KKLDLLDTVL PLHWILSDRT DATA SEQUENCE GRNLTIEPRA DGLKVYDNQP GVMTNSPDFI WHVTNLQQYT GIRPKQLEXX DATA SEQUENCE XXXXXXXXAF GQGLGTVGLP GDYTPPSRFV RAVYLKEHLE PAADETKGVT DATA SEQUENCE AAFQILANMT IPKGAVITEE DEIHYTQYTS VMCNETGNYY FHHYDNRQIQ DATA SEQUENCE KVNLFHEDLD CLEPKVFSAK AEESIHELN 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.031 174.990 0.069 0.000 1.270 1 C CA 0.000 59.049 59.018 0.052 0.000 1.963 1 C CB 0.000 27.750 27.740 0.017 0.000 2.134 2 T N 2.167 116.739 114.554 0.031 0.000 2.861 2 T HA 0.857 5.208 4.350 0.000 0.000 0.287 2 T C -0.313 174.376 174.700 -0.020 0.000 1.003 2 T CA -0.355 61.759 62.100 0.023 0.000 0.977 2 T CB 1.689 70.582 68.868 0.041 0.000 0.996 2 T HN 1.086 nan 8.240 nan 0.000 0.448 3 S N 2.358 118.027 115.700 -0.053 0.000 2.599 3 S HA 0.932 5.402 4.470 0.000 0.000 0.287 3 S C -1.201 173.334 174.600 -0.108 0.000 1.105 3 S CA -1.037 57.121 58.200 -0.071 0.000 0.899 3 S CB 1.457 64.617 63.200 -0.066 0.000 1.100 3 S HN 0.913 nan 8.310 nan 0.000 0.482 4 L N -1.415 119.748 121.223 -0.099 0.000 2.612 4 L HA 0.837 5.177 4.340 0.000 0.000 0.256 4 L C -0.524 176.292 176.870 -0.089 0.000 0.949 4 L CA -0.785 53.990 54.840 -0.109 0.000 0.867 4 L CB 1.493 43.485 42.059 -0.112 0.000 1.417 4 L HN 0.872 nan 8.230 nan 0.000 0.414 5 T N 0.100 114.609 114.554 -0.075 0.000 2.943 5 T HA 0.867 5.217 4.350 0.000 0.000 0.284 5 T C -0.583 174.088 174.700 -0.049 0.000 1.015 5 T CA -0.661 61.407 62.100 -0.053 0.000 1.042 5 T CB 1.654 70.503 68.868 -0.033 0.000 1.055 5 T HN 0.568 nan 8.240 nan 0.000 0.500 6 L N 0.668 121.869 121.223 -0.037 0.000 2.376 6 L HA 0.620 4.960 4.340 0.000 0.000 0.258 6 L C -0.361 176.504 176.870 -0.008 0.000 1.013 6 L CA -0.824 53.991 54.840 -0.042 0.000 0.822 6 L CB 2.047 44.057 42.059 -0.082 0.000 1.388 6 L HN 0.996 nan 8.230 nan 0.000 0.413 7 E N -0.000 120.185 120.200 -0.024 0.000 2.187 7 E HA 0.551 4.901 4.350 0.000 0.000 0.268 7 E C -0.761 175.761 176.600 -0.129 0.000 0.896 7 E CA -0.487 55.864 56.400 -0.081 0.000 0.766 7 E CB 1.518 31.214 29.700 -0.007 0.000 1.142 7 E HN 0.716 nan 8.360 nan 0.000 0.408 8 T N 0.775 115.215 114.554 -0.188 0.000 2.824 8 T HA 0.450 4.800 4.350 0.000 0.000 0.277 8 T C 1.203 175.830 174.700 -0.121 0.000 0.975 8 T CA -0.009 62.008 62.100 -0.138 0.000 0.966 8 T CB 1.495 70.282 68.868 -0.136 0.000 1.054 8 T HN 0.477 nan 8.240 nan 0.000 0.533 9 A N 1.011 123.779 122.820 -0.086 0.000 1.933 9 A HA -0.037 4.283 4.320 0.000 0.000 0.218 9 A C 1.837 179.380 177.584 -0.068 0.000 1.175 9 A CA 1.582 53.579 52.037 -0.067 0.000 0.628 9 A CB -0.982 17.988 19.000 -0.050 0.000 0.814 9 A HN 0.970 nan 8.150 nan 0.000 0.444 10 D N -1.549 118.806 120.400 -0.075 0.000 2.324 10 D HA -0.003 4.637 4.640 0.000 0.000 0.235 10 D C 0.554 176.797 176.300 -0.095 0.000 1.095 10 D CA 0.048 54.007 54.000 -0.068 0.000 0.871 10 D CB -0.593 40.176 40.800 -0.052 0.000 0.906 10 D HN 0.441 nan 8.370 nan 0.000 0.522 11 R N -0.883 119.530 120.500 -0.145 0.000 3.776 11 R HA -0.133 4.207 4.340 0.000 0.000 0.312 11 R C -0.296 175.773 176.300 -0.386 0.000 1.181 11 R CA 0.713 56.679 56.100 -0.224 0.000 0.836 11 R CB -1.506 28.741 30.300 -0.089 0.000 1.324 11 R HN 0.318 nan 8.270 nan 0.000 0.501 12 K N 0.332 120.518 120.400 -0.355 0.000 2.090 12 K HA 0.367 4.687 4.320 0.000 0.000 0.250 12 K C -0.127 176.102 176.600 -0.618 0.000 1.004 12 K CA -0.350 55.730 56.287 -0.345 0.000 0.919 12 K CB 0.746 33.168 32.500 -0.130 0.000 1.045 12 K HN 0.134 nan 8.250 nan 0.000 0.471 13 H N -1.020 118.036 119.070 -0.023 0.000 2.768 13 H HA 0.391 4.947 4.556 0.000 0.000 0.371 13 H C -0.931 174.373 175.328 -0.041 0.000 1.151 13 H CA -0.978 55.048 56.048 -0.036 0.000 1.165 13 H CB 1.868 31.611 29.762 -0.032 0.000 1.722 13 H HN 0.343 nan 8.280 nan 0.000 0.543 14 V N 0.761 120.703 119.914 0.047 0.000 2.876 14 V HA 0.628 4.748 4.120 0.000 0.000 0.312 14 V C -1.348 174.724 176.094 -0.035 0.000 1.085 14 V CA -1.025 61.264 62.300 -0.019 0.000 0.945 14 V CB 2.033 33.796 31.823 -0.099 0.000 1.017 14 V HN 0.529 nan 8.190 nan 0.000 0.428 15 L N 3.465 124.657 121.223 -0.052 0.000 2.333 15 L HA 1.014 5.354 4.340 0.000 0.000 0.280 15 L C -0.046 176.767 176.870 -0.095 0.000 1.004 15 L CA -0.325 54.478 54.840 -0.061 0.000 0.820 15 L CB 1.066 43.102 42.059 -0.038 0.000 1.247 15 L HN 1.304 nan 8.230 nan 0.000 0.416 16 A N 4.587 127.345 122.820 -0.103 0.000 2.435 16 A HA 1.022 5.342 4.320 0.000 0.000 0.304 16 A C -1.190 176.352 177.584 -0.071 0.000 1.064 16 A CA -0.697 51.265 52.037 -0.125 0.000 0.727 16 A CB 1.564 20.448 19.000 -0.193 0.000 1.284 16 A HN 0.844 nan 8.150 nan 0.000 0.415 17 R N -0.534 119.944 120.500 -0.036 0.000 2.561 17 R HA 0.627 4.967 4.340 0.000 0.000 0.266 17 R C -0.622 175.652 176.300 -0.043 0.000 1.091 17 R CA 0.029 56.112 56.100 -0.028 0.000 0.927 17 R CB 0.199 30.490 30.300 -0.015 0.000 1.240 17 R HN 0.768 nan 8.270 nan 0.000 0.449 18 T N -0.333 114.182 114.554 -0.066 0.000 2.918 18 T HA 0.589 4.939 4.350 0.000 0.000 0.283 18 T C 0.044 174.573 174.700 -0.285 0.000 1.001 18 T CA -0.865 61.153 62.100 -0.136 0.000 1.041 18 T CB 1.098 69.937 68.868 -0.048 0.000 1.028 18 T HN 0.690 nan 8.240 nan 0.000 0.511 19 M N 2.565 121.873 119.600 -0.488 0.000 2.046 19 M HA 0.438 4.918 4.480 0.000 0.000 0.309 19 M C -2.046 174.054 176.300 -0.334 0.000 0.935 19 M CA -0.594 54.410 55.300 -0.494 0.000 0.915 19 M CB 0.796 32.839 32.600 -0.928 0.000 1.474 19 M HN 0.453 nan 8.290 nan 0.000 0.415 20 D N 5.085 125.346 120.400 -0.233 0.000 2.280 20 D HA 0.565 5.205 4.640 0.000 0.000 0.236 20 D C -1.370 174.779 176.300 -0.252 0.000 1.082 20 D CA 0.461 54.263 54.000 -0.331 0.000 0.834 20 D CB 0.894 41.566 40.800 -0.214 0.000 1.100 20 D HN 0.494 nan 8.370 nan 0.000 0.486 21 F N 0.224 119.757 119.950 -0.696 0.000 2.741 21 F HA 0.501 5.028 4.527 0.000 0.000 0.313 21 F C 0.186 175.776 175.800 -0.350 0.000 1.153 21 F CA -0.940 56.806 58.000 -0.423 0.000 0.931 21 F CB 1.332 40.191 39.000 -0.235 0.000 1.335 21 F HN 0.280 nan 8.300 nan 0.000 0.460 22 A N 1.856 124.416 122.820 -0.434 0.000 1.887 22 A HA 0.151 4.472 4.320 0.000 0.000 0.210 22 A C 0.464 177.993 177.584 -0.091 0.000 1.221 22 A CA 0.246 52.163 52.037 -0.201 0.000 0.635 22 A CB -0.804 18.097 19.000 -0.165 0.000 0.881 22 A HN 0.510 nan 8.150 nan 0.000 0.456 23 F N 2.469 122.233 119.950 -0.310 0.000 2.602 23 F HA 0.082 4.609 4.527 0.000 0.000 0.385 23 F C 0.591 176.442 175.800 0.086 0.000 1.063 23 F CA 0.022 57.988 58.000 -0.056 0.000 1.233 23 F CB 0.443 39.444 39.000 0.002 0.000 1.067 23 F HN 0.334 nan 8.300 nan 0.000 0.564 24 Q N 7.565 127.206 119.800 -0.266 0.000 2.276 24 Q HA 0.014 4.354 4.340 0.000 0.000 0.267 24 Q C 0.934 176.953 176.000 0.031 0.000 1.135 24 Q CA 0.037 55.769 55.803 -0.117 0.000 0.910 24 Q CB 0.549 29.171 28.738 -0.192 0.000 1.271 24 Q HN 0.825 nan 8.270 nan 0.000 0.417 25 L N 1.680 123.035 121.223 0.220 0.000 2.109 25 L HA -0.023 4.317 4.340 0.000 0.000 0.207 25 L C 1.419 178.358 176.870 0.116 0.000 1.086 25 L CA 0.924 55.914 54.840 0.250 0.000 0.760 25 L CB -0.330 41.840 42.059 0.186 0.000 0.910 25 L HN 1.003 nan 8.230 nan 0.000 0.437 26 G N 0.903 109.733 108.800 0.050 0.000 2.273 26 G HA2 -0.290 3.670 3.960 0.000 0.000 0.280 26 G HA3 -0.290 3.670 3.960 0.000 0.000 0.280 26 G C 0.381 175.248 174.900 -0.054 0.000 1.047 26 G CA 0.376 45.470 45.100 -0.009 0.000 0.869 26 G HN 0.456 nan 8.290 nan 0.000 0.502 27 T N -1.688 112.823 114.554 -0.072 0.000 2.926 27 T HA 0.579 4.929 4.350 0.000 0.000 0.307 27 T C 0.022 174.568 174.700 -0.258 0.000 1.059 27 T CA -0.049 61.947 62.100 -0.174 0.000 1.122 27 T CB 2.236 70.996 68.868 -0.180 0.000 0.972 27 T HN 0.364 nan 8.240 nan 0.000 0.545 28 E N 1.350 121.388 120.200 -0.271 0.000 2.359 28 E HA 0.452 4.802 4.350 0.000 0.000 0.266 28 E C -0.667 175.740 176.600 -0.321 0.000 0.920 28 E CA -1.049 55.185 56.400 -0.277 0.000 0.788 28 E CB 2.300 31.903 29.700 -0.162 0.000 1.279 28 E HN 0.475 nan 8.360 nan 0.000 0.438 29 V N 2.267 121.996 119.914 -0.309 0.000 2.488 29 V HA 0.252 4.372 4.120 0.000 0.000 0.277 29 V C 0.276 176.374 176.094 0.008 0.000 1.046 29 V CA 0.117 62.238 62.300 -0.297 0.000 0.986 29 V CB 0.089 31.691 31.823 -0.368 0.000 0.989 29 V HN 0.419 nan 8.190 nan 0.000 0.475 30 I N 5.106 125.701 120.570 0.041 0.000 2.545 30 I HA 0.389 4.559 4.170 0.000 0.000 0.292 30 I C -0.401 175.822 176.117 0.178 0.000 1.040 30 I CA -0.632 60.743 61.300 0.125 0.000 1.068 30 I CB 2.150 40.159 38.000 0.015 0.000 1.251 30 I HN 0.410 nan 8.210 nan 0.000 0.424 31 L N 6.151 127.470 121.223 0.160 0.000 2.313 31 L HA 0.270 4.610 4.340 0.000 0.000 0.282 31 L C -1.284 175.506 176.870 -0.133 0.000 1.092 31 L CA -0.257 54.583 54.840 0.001 0.000 0.831 31 L CB 0.423 42.534 42.059 0.088 0.000 1.159 31 L HN 0.542 nan 8.230 nan 0.000 0.442 32 Y N 8.278 128.183 120.300 -0.659 0.000 2.404 32 Y HA 0.397 4.947 4.550 0.000 0.000 0.344 32 Y C -1.941 173.639 175.900 -0.533 0.000 0.970 32 Y CA -2.700 54.950 58.100 -0.749 0.000 1.180 32 Y CB 0.797 38.461 38.460 -1.326 0.000 1.138 32 Y HN 0.484 nan 8.280 nan 0.000 0.510 33 P HA 0.149 nan 4.420 nan 0.000 0.274 33 P C -0.783 176.445 177.300 -0.120 0.000 1.256 33 P CA -0.474 62.494 63.100 -0.220 0.000 0.795 33 P CB 0.969 32.565 31.700 -0.174 0.000 1.038 34 R N 0.730 121.212 120.500 -0.031 0.000 2.679 34 R HA 0.312 4.652 4.340 0.000 0.000 0.269 34 R C 0.055 176.370 176.300 0.025 0.000 1.076 34 R CA -0.575 55.529 56.100 0.007 0.000 1.160 34 R CB 0.049 30.353 30.300 0.008 0.000 1.054 34 R HN 0.427 nan 8.270 nan 0.000 0.507 35 R N -0.682 119.835 120.500 0.028 0.000 3.531 35 R HA -0.248 4.092 4.340 0.000 0.000 0.280 35 R C -1.230 175.104 176.300 0.057 0.000 1.130 35 R CA 0.967 57.083 56.100 0.026 0.000 0.757 35 R CB -2.102 28.199 30.300 0.001 0.000 1.218 35 R HN 0.705 nan 8.270 nan 0.000 0.454 36 Y N 0.094 120.372 120.300 -0.037 0.000 2.330 36 Y HA 0.371 4.921 4.550 0.000 0.000 0.336 36 Y C 0.035 175.999 175.900 0.107 0.000 1.036 36 Y CA -0.422 57.638 58.100 -0.067 0.000 1.125 36 Y CB 1.427 39.699 38.460 -0.314 0.000 1.194 36 Y HN 0.020 nan 8.280 nan 0.000 0.469 37 S N 7.223 122.586 115.700 -0.562 0.000 2.499 37 S HA 0.407 4.878 4.470 0.000 0.000 0.279 37 S C -1.122 173.397 174.600 -0.134 0.000 1.219 37 S CA -0.569 57.481 58.200 -0.249 0.000 1.062 37 S CB 0.225 63.278 63.200 -0.245 0.000 0.978 37 S HN 0.715 nan 8.310 nan 0.000 0.489 38 W N 1.645 122.927 121.300 -0.031 0.000 3.042 38 W HA 0.593 5.253 4.660 0.000 0.000 0.342 38 W C -1.825 174.800 176.519 0.176 0.000 1.240 38 W CA -1.116 56.296 57.345 0.111 0.000 1.166 38 W CB 0.601 30.252 29.460 0.318 0.000 1.469 38 W HN 0.437 nan 8.180 nan 0.000 0.579 39 N N 0.880 119.777 118.700 0.328 0.000 2.249 39 N HA 0.330 5.070 4.740 0.000 0.000 0.296 39 N C -0.965 174.714 175.510 0.282 0.000 1.051 39 N CA -0.538 52.590 53.050 0.131 0.000 0.815 39 N CB 2.277 40.818 38.487 0.089 0.000 1.487 39 N HN 0.435 nan 8.380 nan 0.000 0.475 40 S N 0.628 116.418 115.700 0.150 0.000 2.564 40 S HA 0.141 4.611 4.470 0.000 0.000 0.278 40 S C 0.162 174.871 174.600 0.181 0.000 1.333 40 S CA -0.408 57.934 58.200 0.236 0.000 1.048 40 S CB 0.341 63.630 63.200 0.148 0.000 0.900 40 S HN 0.413 nan 8.310 nan 0.000 0.505 44 D N -2.102 118.312 120.400 0.024 0.000 2.480 44 D HA 0.355 4.995 4.640 0.000 0.000 0.276 44 D C 1.128 177.426 176.300 -0.002 0.000 1.294 44 D CA 1.161 55.151 54.000 -0.016 0.000 0.829 44 D CB -0.156 40.601 40.800 -0.071 0.000 1.242 44 D HN 1.625 nan 8.370 nan 0.000 0.513 45 G N 1.039 109.856 108.800 0.028 0.000 2.189 45 G HA2 -0.375 3.585 3.960 0.000 0.000 0.267 45 G HA3 -0.375 3.585 3.960 0.000 0.000 0.267 45 G C 0.338 175.234 174.900 -0.006 0.000 0.975 45 G CA 0.237 45.352 45.100 0.024 0.000 0.644 45 G HN 0.465 nan 8.290 nan 0.000 0.537 46 R N 0.643 121.127 120.500 -0.027 0.000 2.643 46 R HA 0.511 4.851 4.340 0.000 0.000 0.270 46 R C 0.933 177.112 176.300 -0.200 0.000 1.061 46 R CA 0.232 56.268 56.100 -0.107 0.000 1.107 46 R CB 0.462 30.687 30.300 -0.125 0.000 0.999 46 R HN 0.535 nan 8.270 nan 0.000 0.460 47 A N 2.373 125.026 122.820 -0.279 0.000 2.425 47 A HA 0.225 4.545 4.320 0.000 0.000 0.249 47 A C -0.750 176.446 177.584 -0.647 0.000 1.084 47 A CA -0.041 51.797 52.037 -0.332 0.000 0.781 47 A CB 0.174 19.039 19.000 -0.225 0.000 1.019 47 A HN 0.752 nan 8.150 nan 0.000 0.490 48 H N -0.087 118.646 119.070 -0.562 0.000 2.806 48 H HA 0.553 5.109 4.556 0.000 0.000 0.367 48 H C -0.605 174.506 175.328 -0.362 0.000 1.136 48 H CA -0.384 55.294 56.048 -0.618 0.000 1.178 48 H CB 1.622 30.587 29.762 -1.328 0.000 1.718 48 H HN 0.724 nan 8.280 nan 0.000 0.540 49 Q N 2.057 121.853 119.800 -0.007 0.000 2.327 49 Q HA 0.290 4.630 4.340 0.000 0.000 0.270 49 Q C -0.680 175.432 176.000 0.186 0.000 1.022 49 Q CA -1.012 54.833 55.803 0.071 0.000 0.773 49 Q CB 1.222 29.953 28.738 -0.012 0.000 1.251 49 Q HN 0.857 nan 8.270 nan 0.000 0.457 50 T N 0.270 115.009 114.554 0.308 0.000 2.940 50 T HA -0.017 4.333 4.350 0.000 0.000 0.309 50 T C 0.648 175.370 174.700 0.037 0.000 1.056 50 T CA -0.033 62.226 62.100 0.265 0.000 1.137 50 T CB 1.460 70.524 68.868 0.327 0.000 0.976 50 T HN 0.831 nan 8.240 nan 0.000 0.547 51 Q N 1.559 121.297 119.800 -0.103 0.000 2.390 51 Q HA 0.132 4.472 4.340 0.000 0.000 0.216 51 Q C -0.718 174.964 176.000 -0.530 0.000 0.916 51 Q CA 0.166 55.725 55.803 -0.408 0.000 0.911 51 Q CB 0.414 28.750 28.738 -0.669 0.000 1.035 51 Q HN 0.824 nan 8.270 nan 0.000 0.541 52 Y N 0.303 120.640 120.300 0.063 0.000 2.335 52 Y HA 0.621 5.172 4.550 0.000 0.000 0.338 52 Y C -0.073 175.897 175.900 0.116 0.000 0.977 52 Y CA -1.201 56.939 58.100 0.067 0.000 1.114 52 Y CB 1.430 39.907 38.460 0.028 0.000 1.182 52 Y HN 0.106 nan 8.280 nan 0.000 0.463 53 A N 4.212 127.152 122.820 0.201 0.000 2.425 53 A HA 0.619 4.939 4.320 0.000 0.000 0.242 53 A C -0.738 176.930 177.584 0.140 0.000 1.077 53 A CA 0.031 52.115 52.037 0.078 0.000 0.781 53 A CB -0.259 18.740 19.000 -0.002 0.000 1.020 53 A HN 0.733 nan 8.150 nan 0.000 0.494 54 F N -0.228 119.663 119.950 -0.099 0.000 2.686 54 F HA 0.768 5.295 4.527 0.000 0.000 0.311 54 F C -0.934 174.740 175.800 -0.209 0.000 1.128 54 F CA -1.483 56.406 58.000 -0.185 0.000 0.946 54 F CB 1.060 39.916 39.000 -0.240 0.000 1.336 54 F HN 0.643 nan 8.300 nan 0.000 0.457 55 I N -0.047 120.535 120.570 0.020 0.000 2.785 55 I HA 1.091 5.261 4.170 0.000 0.000 0.302 55 I C -0.270 175.860 176.117 0.022 0.000 1.069 55 I CA -1.131 60.124 61.300 -0.076 0.000 1.045 55 I CB 1.894 39.799 38.000 -0.159 0.000 1.236 55 I HN 1.130 nan 8.210 nan 0.000 0.429 56 G N 4.131 112.896 108.800 -0.058 0.000 2.356 56 G HA2 0.342 4.302 3.960 0.000 0.000 0.294 56 G HA3 0.342 4.302 3.960 0.000 0.000 0.294 56 G C -1.292 173.580 174.900 -0.047 0.000 1.423 56 G CA -1.001 44.037 45.100 -0.103 0.000 0.806 56 G HN 0.430 nan 8.290 nan 0.000 0.527 57 M N 1.301 120.829 119.600 -0.120 0.000 2.227 57 M HA 0.443 4.923 4.480 0.000 0.000 0.349 57 M C 0.771 177.004 176.300 -0.112 0.000 1.443 57 M CA 0.269 55.429 55.300 -0.233 0.000 1.110 57 M CB 0.022 32.413 32.600 -0.348 0.000 1.773 57 M HN 0.896 nan 8.290 nan 0.000 0.463 58 G N 3.445 112.032 108.800 -0.356 0.000 2.921 58 G HA2 0.793 4.753 3.960 0.000 0.000 0.291 58 G HA3 0.793 4.753 3.960 0.000 0.000 0.291 58 G C -1.471 173.175 174.900 -0.423 0.000 1.370 58 G CA -0.712 44.027 45.100 -0.601 0.000 0.847 58 G HN 0.600 nan 8.290 nan 0.000 0.532 59 R N -0.161 120.090 120.500 -0.415 0.000 2.566 59 R HA 0.346 4.686 4.340 0.000 0.000 0.271 59 R C -1.159 175.011 176.300 -0.216 0.000 1.071 59 R CA -0.771 55.183 56.100 -0.243 0.000 0.915 59 R CB 1.989 32.209 30.300 -0.133 0.000 1.228 59 R HN 0.464 nan 8.270 nan 0.000 0.449 60 K N 4.634 124.946 120.400 -0.148 0.000 2.338 60 K HA 0.205 4.525 4.320 0.000 0.000 0.290 60 K C -0.638 175.937 176.600 -0.042 0.000 1.069 60 K CA 0.138 56.372 56.287 -0.088 0.000 0.941 60 K CB 0.341 32.806 32.500 -0.057 0.000 1.023 60 K HN 0.474 nan 8.250 nan 0.000 0.477 61 L N 4.842 126.051 121.223 -0.024 0.000 2.725 61 L HA 0.241 4.581 4.340 0.000 0.000 0.270 61 L C 0.568 177.459 176.870 0.035 0.000 1.422 61 L CA -0.295 54.545 54.840 -0.000 0.000 0.770 61 L CB 0.818 42.863 42.059 -0.024 0.000 1.081 61 L HN 1.141 nan 8.230 nan 0.000 0.527 62 G N 0.637 109.467 108.800 0.050 0.000 3.298 62 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 62 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 62 G C 0.090 175.056 174.900 0.111 0.000 1.681 62 G CA -0.343 44.808 45.100 0.086 0.000 1.094 62 G HN 0.377 nan 8.290 nan 0.000 0.575 63 N N 1.023 119.809 118.700 0.143 0.000 2.381 63 N HA 0.566 5.306 4.740 0.000 0.000 0.254 63 N C 0.756 176.294 175.510 0.045 0.000 1.264 63 N CA -0.032 53.112 53.050 0.157 0.000 0.942 63 N CB 0.721 39.330 38.487 0.202 0.000 1.190 63 N HN 0.545 nan 8.380 nan 0.000 0.495 67 F N 0.927 120.857 119.950 -0.034 0.000 2.469 67 F HA 0.646 5.173 4.527 0.000 0.000 0.332 67 F C 1.172 177.012 175.800 0.066 0.000 1.103 67 F CA -0.262 57.738 58.000 -0.001 0.000 0.979 67 F CB 2.192 41.197 39.000 0.008 0.000 1.137 67 F HN 0.626 nan 8.300 nan 0.000 0.463 68 A N 1.548 124.519 122.820 0.253 0.000 2.081 68 A HA 0.206 4.526 4.320 0.000 0.000 0.214 68 A C -0.321 177.430 177.584 0.279 0.000 1.158 68 A CA 1.145 53.326 52.037 0.241 0.000 0.724 68 A CB -0.644 18.495 19.000 0.232 0.000 0.826 68 A HN 0.846 nan 8.150 nan 0.000 0.463 69 D N -5.204 115.383 120.400 0.311 0.000 2.738 69 D HA 0.550 5.190 4.640 0.000 0.000 0.308 69 D C -0.273 176.153 176.300 0.210 0.000 1.311 69 D CA 0.103 54.258 54.000 0.258 0.000 0.799 69 D CB 0.365 41.346 40.800 0.302 0.000 1.332 69 D HN 0.658 nan 8.370 nan 0.000 0.441 70 G N -1.445 107.434 108.800 0.131 0.000 2.328 70 G HA2 0.473 4.434 3.960 0.000 0.000 0.295 70 G HA3 0.473 4.434 3.960 0.000 0.000 0.295 70 G C -2.214 172.710 174.900 0.040 0.000 1.413 70 G CA -0.583 44.590 45.100 0.122 0.000 0.817 70 G HN 0.908 nan 8.290 nan 0.000 0.546 71 I N 0.902 121.529 120.570 0.094 0.000 2.447 71 I HA 0.596 4.766 4.170 0.000 0.000 0.287 71 I C -0.441 175.689 176.117 0.023 0.000 1.023 71 I CA -1.089 60.232 61.300 0.035 0.000 1.083 71 I CB 1.675 39.719 38.000 0.074 0.000 1.245 71 I HN 0.771 nan 8.210 nan 0.000 0.434 72 N N 4.910 123.593 118.700 -0.029 0.000 2.476 72 N HA 0.213 4.953 4.740 0.000 0.000 0.276 72 N C 0.465 175.977 175.510 0.003 0.000 1.204 72 N CA -0.021 53.040 53.050 0.019 0.000 0.974 72 N CB 0.472 38.963 38.487 0.006 0.000 1.204 72 N HN 0.698 nan 8.380 nan 0.000 0.543 73 E N -1.476 118.754 120.200 0.051 0.000 2.401 73 E HA -0.157 4.193 4.350 0.000 0.000 0.199 73 E C 0.275 177.005 176.600 0.216 0.000 1.023 73 E CA 1.222 57.731 56.400 0.182 0.000 0.859 73 E CB -0.224 29.637 29.700 0.268 0.000 0.780 73 E HN 0.589 nan 8.360 nan 0.000 0.523 74 S N -0.932 114.765 115.700 -0.005 0.000 2.663 74 S HA 0.446 4.916 4.470 0.000 0.000 0.243 74 S C 1.240 175.793 174.600 -0.079 0.000 1.009 74 S CA -0.049 58.103 58.200 -0.080 0.000 0.988 74 S CB 0.676 63.685 63.200 -0.317 0.000 0.896 74 S HN 0.551 nan 8.310 nan 0.000 0.502 75 G N 1.176 109.960 108.800 -0.026 0.000 2.141 75 G HA2 -0.177 3.783 3.960 0.000 0.000 0.231 75 G HA3 -0.177 3.783 3.960 0.000 0.000 0.231 75 G C -0.217 174.647 174.900 -0.061 0.000 0.984 75 G CA 0.078 45.171 45.100 -0.012 0.000 0.660 75 G HN 0.590 nan 8.290 nan 0.000 0.525 76 L N 1.389 122.545 121.223 -0.113 0.000 2.312 76 L HA 0.756 5.096 4.340 0.000 0.000 0.281 76 L C 0.048 176.849 176.870 -0.116 0.000 1.070 76 L CA -0.127 54.635 54.840 -0.130 0.000 0.805 76 L CB 1.575 43.519 42.059 -0.192 0.000 1.174 76 L HN 0.209 nan 8.230 nan 0.000 0.434 77 S N 3.931 119.577 115.700 -0.090 0.000 2.536 77 S HA 0.639 5.109 4.470 0.000 0.000 0.298 77 S C -1.094 173.472 174.600 -0.057 0.000 1.083 77 S CA -0.482 57.679 58.200 -0.065 0.000 0.995 77 S CB 1.522 64.704 63.200 -0.029 0.000 1.058 77 S HN 0.823 nan 8.310 nan 0.000 0.488 78 C N 3.074 122.353 119.300 -0.035 0.000 3.086 78 C HA 0.923 5.383 4.460 0.000 0.000 0.311 78 C C -1.011 174.042 174.990 0.104 0.000 1.260 78 C CA -0.025 59.014 59.018 0.035 0.000 1.426 78 C CB 0.602 28.345 27.740 0.004 0.000 1.826 78 C HN 1.157 nan 8.230 nan 0.000 0.474 79 A N 2.896 125.812 122.820 0.159 0.000 2.422 79 A HA 0.897 5.217 4.320 0.000 0.000 0.302 79 A C -0.525 177.195 177.584 0.227 0.000 1.041 79 A CA 0.135 52.277 52.037 0.176 0.000 0.708 79 A CB 1.300 20.355 19.000 0.091 0.000 1.257 79 A HN 2.167 nan 8.150 nan 0.000 0.414 80 A N 1.791 124.759 122.820 0.248 0.000 2.274 80 A HA 0.718 5.039 4.320 0.000 0.000 0.309 80 A C -0.842 176.740 177.584 -0.004 0.000 1.226 80 A CA -0.103 51.989 52.037 0.091 0.000 0.853 80 A CB -0.002 19.174 19.000 0.293 0.000 1.146 80 A HN 0.817 nan 8.150 nan 0.000 0.518 81 L N 1.461 122.638 121.223 -0.077 0.000 2.371 81 L HA 0.406 4.746 4.340 0.000 0.000 0.262 81 L C -0.488 176.473 176.870 0.151 0.000 1.006 81 L CA -0.442 54.441 54.840 0.071 0.000 0.818 81 L CB 1.393 43.508 42.059 0.095 0.000 1.354 81 L HN 0.667 nan 8.230 nan 0.000 0.415 82 Y N 1.403 121.726 120.300 0.038 0.000 2.480 82 Y HA 0.163 4.713 4.550 0.000 0.000 0.338 82 Y C -0.016 175.937 175.900 0.088 0.000 1.220 82 Y CA 0.757 58.895 58.100 0.063 0.000 1.430 82 Y CB 0.496 39.027 38.460 0.118 0.000 1.311 82 Y HN 0.394 nan 8.280 nan 0.000 0.575 83 F N 6.189 125.962 119.950 -0.295 0.000 2.520 83 F HA 0.363 4.890 4.527 0.000 0.000 0.371 83 F C -2.763 172.892 175.800 -0.242 0.000 1.540 83 F CA -2.720 55.038 58.000 -0.404 0.000 1.091 83 F CB 0.287 38.906 39.000 -0.635 0.000 1.488 83 F HN 0.223 nan 8.300 nan 0.000 0.538 84 P HA 0.355 nan 4.420 nan 0.000 0.275 84 P C 0.789 178.004 177.300 -0.141 0.000 1.227 84 P CA 1.146 64.171 63.100 -0.126 0.000 0.781 84 P CB 1.612 33.356 31.700 0.074 0.000 0.906 85 G N 2.039 110.727 108.800 -0.186 0.000 2.253 85 G HA2 -0.337 3.623 3.960 0.000 0.000 0.251 85 G HA3 -0.337 3.623 3.960 0.000 0.000 0.251 85 G C 0.564 175.189 174.900 -0.459 0.000 0.998 85 G CA 0.226 45.177 45.100 -0.249 0.000 0.621 85 G HN 0.530 nan 8.290 nan 0.000 0.524 86 Y N 0.714 120.630 120.300 -0.641 0.000 2.526 86 Y HA 0.644 5.194 4.550 0.000 0.000 0.265 86 Y C 2.051 177.572 175.900 -0.631 0.000 1.092 86 Y CA 0.417 58.051 58.100 -0.778 0.000 1.277 86 Y CB 0.516 38.145 38.460 -1.385 0.000 1.228 86 Y HN 0.523 nan 8.280 nan 0.000 0.507 87 A N 1.035 123.574 122.820 -0.469 0.000 2.477 87 A HA 0.363 4.683 4.320 0.000 0.000 0.246 87 A C -0.479 176.834 177.584 -0.452 0.000 1.078 87 A CA 0.409 52.268 52.037 -0.296 0.000 0.770 87 A CB 0.036 18.894 19.000 -0.236 0.000 1.011 87 A HN 0.253 nan 8.150 nan 0.000 0.494 88 E N 0.684 120.524 120.200 -0.600 0.000 2.307 88 E HA 0.547 4.897 4.350 0.000 0.000 0.280 88 E C -1.772 174.532 176.600 -0.493 0.000 0.900 88 E CA -0.243 55.905 56.400 -0.420 0.000 0.790 88 E CB 0.846 30.430 29.700 -0.193 0.000 1.261 88 E HN 0.516 nan 8.360 nan 0.000 0.405 89 Y N 0.462 120.791 120.300 0.049 0.000 2.654 89 Y HA 0.549 5.099 4.550 0.000 0.000 0.327 89 Y C 0.426 176.352 175.900 0.043 0.000 1.122 89 Y CA -1.239 56.896 58.100 0.058 0.000 1.227 89 Y CB 0.746 39.248 38.460 0.070 0.000 1.370 89 Y HN 0.303 nan 8.280 nan 0.000 0.528 90 E N 1.066 121.406 120.200 0.232 0.000 2.257 90 E HA 0.137 4.487 4.350 0.000 0.000 0.278 90 E C 0.075 176.753 176.600 0.130 0.000 1.049 90 E CA -0.128 56.355 56.400 0.139 0.000 0.876 90 E CB 0.606 30.376 29.700 0.117 0.000 1.035 90 E HN 0.476 nan 8.360 nan 0.000 0.419 91 K N 2.506 122.963 120.400 0.095 0.000 2.305 91 K HA 0.020 4.340 4.320 0.000 0.000 0.199 91 K C 0.653 177.291 176.600 0.063 0.000 1.047 91 K CA 0.367 56.700 56.287 0.078 0.000 0.976 91 K CB 0.134 32.669 32.500 0.057 0.000 0.765 91 K HN 0.454 nan 8.250 nan 0.000 0.474 92 T N 1.313 115.906 114.554 0.066 0.000 2.856 92 T HA 0.443 4.793 4.350 0.000 0.000 0.283 92 T C -0.494 174.252 174.700 0.077 0.000 1.008 92 T CA -1.130 61.002 62.100 0.052 0.000 0.997 92 T CB 0.888 69.781 68.868 0.041 0.000 0.992 92 T HN 0.163 nan 8.240 nan 0.000 0.454 93 I N 3.956 124.548 120.570 0.038 0.000 2.505 93 I HA 0.417 4.587 4.170 0.000 0.000 0.287 93 I C 0.803 176.993 176.117 0.122 0.000 1.104 93 I CA -0.160 61.160 61.300 0.034 0.000 1.387 93 I CB 0.293 38.137 38.000 -0.261 0.000 1.404 93 I HN 0.625 nan 8.210 nan 0.000 0.528 94 R N 4.282 124.981 120.500 0.330 0.000 3.141 94 R HA 0.307 4.647 4.340 0.000 0.000 0.244 94 R C 0.108 176.532 176.300 0.208 0.000 1.161 94 R CA -0.128 56.093 56.100 0.202 0.000 1.091 94 R CB 0.196 30.567 30.300 0.118 0.000 0.957 94 R HN 0.853 nan 8.270 nan 0.000 0.512 95 E N -0.180 120.103 120.200 0.139 0.000 2.433 95 E HA 0.131 4.481 4.350 0.000 0.000 0.278 95 E C -0.977 175.668 176.600 0.076 0.000 0.976 95 E CA -0.634 55.842 56.400 0.126 0.000 0.793 95 E CB 1.133 30.871 29.700 0.063 0.000 1.311 95 E HN 0.519 nan 8.360 nan 0.000 0.460 96 D N -0.664 119.774 120.400 0.063 0.000 3.041 96 D HA -0.135 4.505 4.640 0.000 0.000 0.220 96 D C -0.650 175.660 176.300 0.017 0.000 1.157 96 D CA 2.086 56.105 54.000 0.032 0.000 0.876 96 D CB -1.434 39.378 40.800 0.020 0.000 1.107 96 D HN 0.778 nan 8.370 nan 0.000 0.422 97 T N -4.128 110.438 114.554 0.020 0.000 2.906 97 T HA 0.671 5.021 4.350 0.000 0.000 0.295 97 T C -0.139 174.511 174.700 -0.083 0.000 1.061 97 T CA -0.878 61.172 62.100 -0.084 0.000 1.000 97 T CB 2.142 70.883 68.868 -0.211 0.000 1.103 97 T HN -0.111 nan 8.240 nan 0.000 0.486 98 V N 3.754 123.596 119.914 -0.120 0.000 2.488 98 V HA 0.304 4.424 4.120 0.000 0.000 0.277 98 V C 0.281 176.234 176.094 -0.235 0.000 1.046 98 V CA -0.416 61.845 62.300 -0.065 0.000 0.986 98 V CB 0.018 31.832 31.823 -0.014 0.000 0.989 98 V HN 0.849 nan 8.190 nan 0.000 0.475 99 H N 5.688 124.736 119.070 -0.037 0.000 2.476 99 H HA 0.650 5.206 4.556 0.000 0.000 0.328 99 H C -0.176 175.124 175.328 -0.047 0.000 1.073 99 H CA -0.275 55.743 56.048 -0.049 0.000 1.229 99 H CB 2.151 31.900 29.762 -0.021 0.000 1.432 99 H HN 0.712 nan 8.280 nan 0.000 0.477 100 I N -0.205 120.348 120.570 -0.028 0.000 3.074 100 I HA 0.555 4.725 4.170 0.000 0.000 0.310 100 I C -0.059 176.026 176.117 -0.055 0.000 1.153 100 I CA -1.315 59.969 61.300 -0.027 0.000 0.993 100 I CB 2.047 39.998 38.000 -0.083 0.000 1.237 100 I HN 0.284 nan 8.210 nan 0.000 0.443 101 V N 0.212 120.063 119.914 -0.105 0.000 3.134 101 V HA 0.540 4.660 4.120 0.000 0.000 0.313 101 V C -2.057 173.878 176.094 -0.266 0.000 1.069 101 V CA -1.238 60.921 62.300 -0.234 0.000 1.048 101 V CB 0.653 32.268 31.823 -0.346 0.000 1.119 101 V HN 0.771 nan 8.190 nan 0.000 0.461 102 P HA -0.179 nan 4.420 nan 0.000 0.215 102 P C 1.382 178.811 177.300 0.215 0.000 1.157 102 P CA 2.227 65.297 63.100 -0.049 0.000 0.874 102 P CB -0.315 31.240 31.700 -0.242 0.000 0.790 103 H N -0.879 118.272 119.070 0.136 0.000 2.567 103 H HA 0.089 4.645 4.556 0.000 0.000 0.276 103 H C 0.758 176.173 175.328 0.145 0.000 1.016 103 H CA 0.771 56.915 56.048 0.160 0.000 1.186 103 H CB -0.679 29.135 29.762 0.087 0.000 1.351 103 H HN 0.305 nan 8.280 nan 0.000 0.605 104 E N -0.270 119.938 120.200 0.013 0.000 2.476 104 E HA 0.031 4.381 4.350 0.000 0.000 0.199 104 E C 1.055 177.685 176.600 0.050 0.000 1.021 104 E CA -0.408 55.996 56.400 0.007 0.000 0.907 104 E CB 0.013 29.719 29.700 0.009 0.000 0.974 104 E HN 0.225 nan 8.360 nan 0.000 0.489 105 F N 1.706 121.636 119.950 -0.033 0.000 2.087 105 F HA -0.315 4.212 4.527 0.000 0.000 0.299 105 F C 2.010 177.729 175.800 -0.134 0.000 1.100 105 F CA 1.471 59.359 58.000 -0.187 0.000 1.226 105 F CB -0.224 38.342 39.000 -0.724 0.000 0.983 105 F HN -0.175 nan 8.300 nan 0.000 0.479 106 V N -0.600 119.293 119.914 -0.036 0.000 2.295 106 V HA -0.328 3.792 4.120 0.000 0.000 0.246 106 V C 2.319 178.158 176.094 -0.424 0.000 1.049 106 V CA 2.407 64.603 62.300 -0.172 0.000 1.024 106 V CB -1.181 30.683 31.823 0.068 0.000 0.648 106 V HN 0.406 nan 8.190 nan 0.000 0.447 107 T N -1.222 113.160 114.554 -0.286 0.000 2.720 107 T HA -0.277 4.073 4.350 0.000 0.000 0.268 107 T C 1.372 175.881 174.700 -0.319 0.000 1.037 107 T CA 2.230 64.093 62.100 -0.395 0.000 1.144 107 T CB -0.347 68.236 68.868 -0.475 0.000 0.864 107 T HN 0.750 nan 8.240 nan 0.000 0.444 108 W N 1.027 122.097 121.300 -0.383 0.000 2.413 108 W HA -0.028 4.632 4.660 0.000 0.000 0.315 108 W C 2.284 178.596 176.519 -0.345 0.000 1.186 108 W CA 0.515 57.734 57.345 -0.211 0.000 1.326 108 W CB -0.888 28.454 29.460 -0.198 0.000 1.153 108 W HN -0.033 nan 8.180 nan 0.000 0.489 109 V N 1.255 120.772 119.914 -0.661 0.000 2.392 109 V HA -0.255 3.865 4.120 0.000 0.000 0.249 109 V C 2.104 177.768 176.094 -0.716 0.000 1.059 109 V CA 2.023 63.762 62.300 -0.935 0.000 1.051 109 V CB -0.647 30.661 31.823 -0.858 0.000 0.658 109 V HN 0.245 nan 8.190 nan 0.000 0.455 110 L N 0.479 121.304 121.223 -0.662 0.000 2.240 110 L HA 0.030 4.370 4.340 0.000 0.000 0.211 110 L C 2.718 179.399 176.870 -0.314 0.000 1.106 110 L CA 2.185 56.650 54.840 -0.626 0.000 0.793 110 L CB -0.808 40.530 42.059 -1.203 0.000 0.927 110 L HN 0.637 nan 8.230 nan 0.000 0.446 111 S N -2.670 112.899 115.700 -0.219 0.000 2.446 111 S HA -0.009 4.461 4.470 0.000 0.000 0.225 111 S C 1.658 176.291 174.600 0.055 0.000 1.016 111 S CA 0.805 59.077 58.200 0.120 0.000 0.943 111 S CB -0.070 63.302 63.200 0.287 0.000 0.786 111 S HN 0.130 nan 8.310 nan 0.000 0.508 112 V N 0.140 119.944 119.914 -0.183 0.000 3.572 112 V HA 0.328 4.448 4.120 0.000 0.000 0.260 112 V C 0.332 176.387 176.094 -0.065 0.000 1.324 112 V CA 0.051 62.218 62.300 -0.222 0.000 1.068 112 V CB 0.507 31.969 31.823 -0.601 0.000 0.837 112 V HN 0.571 nan 8.190 nan 0.000 0.450 113 C N 0.794 119.986 119.300 -0.180 0.000 2.411 113 C HA 0.386 4.846 4.460 0.000 0.000 0.330 113 C C 1.404 176.212 174.990 -0.303 0.000 1.224 113 C CA -0.501 58.403 59.018 -0.191 0.000 1.770 113 C CB 1.355 28.902 27.740 -0.322 0.000 2.297 113 C HN 0.660 nan 8.230 nan 0.000 0.507 114 Q N 1.307 120.916 119.800 -0.318 0.000 2.247 114 Q HA 0.278 4.618 4.340 0.000 0.000 0.211 114 Q C 0.278 176.088 176.000 -0.317 0.000 0.861 114 Q CA 0.287 55.760 55.803 -0.551 0.000 0.949 114 Q CB 0.433 28.826 28.738 -0.575 0.000 1.115 114 Q HN 0.802 nan 8.270 nan 0.000 0.507 115 S N -1.571 114.004 115.700 -0.209 0.000 2.636 115 S HA 0.279 4.749 4.470 0.000 0.000 0.266 115 S C 0.252 174.786 174.600 -0.111 0.000 1.147 115 S CA -0.851 57.262 58.200 -0.146 0.000 0.815 115 S CB 0.129 63.263 63.200 -0.110 0.000 1.119 115 S HN 0.117 nan 8.310 nan 0.000 0.470 116 L N 0.886 122.057 121.223 -0.087 0.000 2.046 116 L HA -0.042 4.298 4.340 0.000 0.000 0.208 116 L C 2.646 179.494 176.870 -0.038 0.000 1.077 116 L CA 1.466 56.272 54.840 -0.057 0.000 0.747 116 L CB -0.647 41.381 42.059 -0.051 0.000 0.896 116 L HN 0.681 nan 8.230 nan 0.000 0.432 117 E N 0.153 120.330 120.200 -0.038 0.000 2.070 117 E HA -0.277 4.073 4.350 0.000 0.000 0.197 117 E C 1.823 178.414 176.600 -0.015 0.000 1.004 117 E CA 1.533 57.920 56.400 -0.021 0.000 0.805 117 E CB -0.411 29.276 29.700 -0.022 0.000 0.744 117 E HN 0.397 nan 8.360 nan 0.000 0.451 118 D N -0.080 120.301 120.400 -0.032 0.000 2.144 118 D HA -0.103 4.537 4.640 0.000 0.000 0.199 118 D C 1.958 178.249 176.300 -0.014 0.000 0.984 118 D CA 0.621 54.605 54.000 -0.026 0.000 0.834 118 D CB 0.104 40.870 40.800 -0.056 0.000 0.955 118 D HN -0.030 nan 8.370 nan 0.000 0.465 119 V N 0.739 120.637 119.914 -0.027 0.000 2.233 119 V HA -0.255 3.865 4.120 0.000 0.000 0.247 119 V C 2.417 178.559 176.094 0.081 0.000 1.050 119 V CA 1.890 64.203 62.300 0.022 0.000 1.010 119 V CB -0.451 31.380 31.823 0.013 0.000 0.637 119 V HN 0.217 nan 8.190 nan 0.000 0.444 120 K N -0.192 120.235 120.400 0.046 0.000 2.160 120 K HA -0.244 4.076 4.320 0.000 0.000 0.206 120 K C 2.215 178.847 176.600 0.053 0.000 1.047 120 K CA 1.728 58.041 56.287 0.044 0.000 0.930 120 K CB -0.155 32.356 32.500 0.018 0.000 0.720 120 K HN 0.648 nan 8.250 nan 0.000 0.450 121 E N 1.517 121.748 120.200 0.052 0.000 2.060 121 E HA -0.129 4.221 4.350 0.000 0.000 0.189 121 E C 1.489 178.144 176.600 0.092 0.000 0.974 121 E CA 0.822 57.256 56.400 0.056 0.000 0.808 121 E CB 0.210 29.933 29.700 0.038 0.000 0.768 121 E HN 0.165 nan 8.360 nan 0.000 0.453 122 K N 0.668 121.149 120.400 0.135 0.000 2.211 122 K HA -0.016 4.304 4.320 0.000 0.000 0.203 122 K C 2.259 179.033 176.600 0.290 0.000 1.050 122 K CA 0.686 57.112 56.287 0.232 0.000 0.945 122 K CB -0.078 32.589 32.500 0.278 0.000 0.732 122 K HN 0.269 nan 8.250 nan 0.000 0.451 123 I N 1.285 122.018 120.570 0.272 0.000 2.614 123 I HA -0.229 3.941 4.170 0.000 0.000 0.258 123 I C 1.959 178.113 176.117 0.062 0.000 1.189 123 I CA 0.882 62.295 61.300 0.187 0.000 1.462 123 I CB 0.009 38.131 38.000 0.203 0.000 1.092 123 I HN 0.137 nan 8.210 nan 0.000 0.442 124 R N 0.419 120.958 120.500 0.064 0.000 2.152 124 R HA -0.103 4.237 4.340 0.000 0.000 0.232 124 R C 1.438 177.742 176.300 0.006 0.000 1.117 124 R CA 1.591 57.708 56.100 0.027 0.000 0.981 124 R CB -0.088 30.230 30.300 0.030 0.000 0.870 124 R HN 0.375 nan 8.270 nan 0.000 0.451 125 S N -0.375 115.333 115.700 0.013 0.000 2.581 125 S HA 0.246 4.717 4.470 0.000 0.000 0.245 125 S C -0.299 174.248 174.600 -0.088 0.000 1.115 125 S CA -0.760 57.427 58.200 -0.021 0.000 1.093 125 S CB 0.271 63.477 63.200 0.009 0.000 0.853 125 S HN 0.007 nan 8.310 nan 0.000 0.479 126 L N 1.866 123.000 121.223 -0.149 0.000 2.317 126 L HA 0.684 5.024 4.340 0.000 0.000 0.281 126 L C -0.677 176.032 176.870 -0.268 0.000 1.024 126 L CA 0.328 54.983 54.840 -0.308 0.000 0.810 126 L CB 1.875 43.632 42.059 -0.504 0.000 1.240 126 L HN 0.181 nan 8.230 nan 0.000 0.427 127 T N 6.174 120.518 114.554 -0.351 0.000 2.786 127 T HA 0.551 4.901 4.350 0.000 0.000 0.283 127 T C -0.153 174.436 174.700 -0.184 0.000 0.992 127 T CA -0.178 61.757 62.100 -0.276 0.000 0.954 127 T CB 0.595 69.198 68.868 -0.440 0.000 0.934 127 T HN 0.383 nan 8.240 nan 0.000 0.440 128 I N 4.143 124.680 120.570 -0.054 0.000 2.325 128 I HA 0.405 4.575 4.170 0.000 0.000 0.291 128 I C 0.425 176.586 176.117 0.074 0.000 1.019 128 I CA -0.925 60.380 61.300 0.009 0.000 1.302 128 I CB 1.153 39.219 38.000 0.111 0.000 1.401 128 I HN 0.343 nan 8.210 nan 0.000 0.485 129 V N 3.154 123.080 119.914 0.020 0.000 2.547 129 V HA 0.418 4.538 4.120 0.000 0.000 0.299 129 V C 0.119 176.201 176.094 -0.021 0.000 1.040 129 V CA -0.763 61.574 62.300 0.062 0.000 0.913 129 V CB 1.691 33.570 31.823 0.093 0.000 0.992 129 V HN 0.825 nan 8.190 nan 0.000 0.449 130 E N 2.834 123.080 120.200 0.077 0.000 2.491 130 E HA 0.224 4.574 4.350 0.000 0.000 0.250 130 E C -0.492 176.123 176.600 0.024 0.000 1.061 130 E CA 0.272 56.711 56.400 0.066 0.000 0.942 130 E CB 0.289 30.084 29.700 0.157 0.000 0.957 130 E HN 0.694 nan 8.360 nan 0.000 0.480 131 K N 3.278 123.674 120.400 -0.007 0.000 2.543 131 K HA 0.239 4.559 4.320 0.000 0.000 0.255 131 K C -1.305 175.355 176.600 0.099 0.000 0.934 131 K CA -0.698 55.614 56.287 0.042 0.000 0.810 131 K CB 1.189 33.706 32.500 0.028 0.000 1.315 131 K HN 0.177 nan 8.250 nan 0.000 0.433 132 K N 2.098 122.560 120.400 0.103 0.000 2.355 132 K HA 0.140 4.460 4.320 0.000 0.000 0.270 132 K C -0.338 176.334 176.600 0.120 0.000 1.003 132 K CA -0.526 55.819 56.287 0.096 0.000 0.957 132 K CB 0.431 32.963 32.500 0.054 0.000 0.939 132 K HN 0.377 nan 8.250 nan 0.000 0.482 133 L N 3.540 124.750 121.223 -0.023 0.000 2.313 133 L HA 0.036 4.376 4.340 0.000 0.000 0.282 133 L C 0.577 177.380 176.870 -0.112 0.000 1.092 133 L CA 0.311 55.002 54.840 -0.250 0.000 0.831 133 L CB 0.598 42.390 42.059 -0.445 0.000 1.159 133 L HN 0.578 nan 8.230 nan 0.000 0.442 134 D N 3.485 123.845 120.400 -0.066 0.000 2.104 134 D HA -0.240 4.401 4.640 0.000 0.000 0.194 134 D C 2.006 178.275 176.300 -0.052 0.000 0.994 134 D CA 1.385 55.367 54.000 -0.030 0.000 0.830 134 D CB 0.022 40.823 40.800 0.001 0.000 0.959 134 D HN 0.621 nan 8.370 nan 0.000 0.452 135 L N 0.099 121.273 121.223 -0.080 0.000 2.137 135 L HA -0.190 4.150 4.340 0.000 0.000 0.213 135 L C 1.779 178.551 176.870 -0.163 0.000 1.085 135 L CA 1.278 56.063 54.840 -0.091 0.000 0.760 135 L CB -0.017 41.977 42.059 -0.108 0.000 0.893 135 L HN 0.098 nan 8.230 nan 0.000 0.434 136 L N -1.693 119.422 121.223 -0.179 0.000 2.731 136 L HA 0.107 4.447 4.340 0.000 0.000 0.240 136 L C 0.323 177.143 176.870 -0.082 0.000 1.120 136 L CA -0.109 54.611 54.840 -0.200 0.000 0.913 136 L CB 0.269 42.205 42.059 -0.206 0.000 1.213 136 L HN 0.149 nan 8.230 nan 0.000 0.515 137 D N 1.117 121.486 120.400 -0.051 0.000 2.689 137 D HA -0.203 4.437 4.640 0.000 0.000 0.237 137 D C -0.069 176.235 176.300 0.007 0.000 1.148 137 D CA 1.138 55.131 54.000 -0.012 0.000 0.656 137 D CB -0.500 40.298 40.800 -0.003 0.000 1.050 137 D HN 0.273 nan 8.370 nan 0.000 0.426 138 T N -1.589 112.973 114.554 0.014 0.000 2.886 138 T HA 0.459 4.809 4.350 0.000 0.000 0.330 138 T C -1.007 173.728 174.700 0.058 0.000 1.488 138 T CA -0.470 61.657 62.100 0.044 0.000 1.054 138 T CB 1.355 70.262 68.868 0.065 0.000 1.348 138 T HN -0.079 nan 8.240 nan 0.000 0.489 139 V N 5.111 125.072 119.914 0.078 0.000 2.455 139 V HA 0.333 4.453 4.120 0.000 0.000 0.273 139 V C 0.584 176.741 176.094 0.106 0.000 1.045 139 V CA -0.534 61.824 62.300 0.098 0.000 0.976 139 V CB 0.585 32.484 31.823 0.127 0.000 0.993 139 V HN 0.676 nan 8.190 nan 0.000 0.475 140 L N 8.495 129.778 121.223 0.101 0.000 2.534 140 L HA 0.224 4.564 4.340 0.000 0.000 0.271 140 L C -2.093 174.802 176.870 0.041 0.000 1.178 140 L CA -1.236 53.630 54.840 0.044 0.000 0.907 140 L CB 0.352 42.464 42.059 0.088 0.000 1.164 140 L HN 0.439 nan 8.230 nan 0.000 0.482 141 P HA 0.459 nan 4.420 nan 0.000 0.293 141 P C -0.850 176.295 177.300 -0.259 0.000 1.313 141 P CA -0.211 62.800 63.100 -0.148 0.000 0.787 141 P CB 1.259 32.788 31.700 -0.285 0.000 0.910 142 L N 3.877 125.043 121.223 -0.096 0.000 2.376 142 L HA 0.637 4.977 4.340 0.000 0.000 0.258 142 L C 0.271 176.731 176.870 -0.682 0.000 1.013 142 L CA -0.842 53.767 54.840 -0.386 0.000 0.822 142 L CB 2.444 44.227 42.059 -0.460 0.000 1.388 142 L HN 0.593 nan 8.230 nan 0.000 0.413 143 H N -1.701 116.706 119.070 -1.105 0.000 2.990 143 H HA 0.602 5.158 4.556 0.000 0.000 0.343 143 H C -2.087 172.608 175.328 -1.055 0.000 1.270 143 H CA -1.049 54.229 56.048 -1.284 0.000 1.118 143 H CB 1.923 30.921 29.762 -1.274 0.000 1.861 143 H HN 0.374 nan 8.280 nan 0.000 0.544 144 W N 1.466 122.586 121.300 -0.299 0.000 3.022 144 W HA 0.502 5.162 4.660 0.000 0.000 0.335 144 W C -1.129 175.245 176.519 -0.242 0.000 1.133 144 W CA -0.951 56.279 57.345 -0.191 0.000 1.219 144 W CB 2.653 32.070 29.460 -0.072 0.000 1.409 144 W HN 0.487 nan 8.180 nan 0.000 0.507 145 I N 4.005 124.592 120.570 0.029 0.000 2.569 145 I HA 0.591 4.761 4.170 0.000 0.000 0.296 145 I C -1.137 174.995 176.117 0.025 0.000 1.028 145 I CA -0.728 60.540 61.300 -0.054 0.000 1.082 145 I CB 1.464 39.386 38.000 -0.129 0.000 1.264 145 I HN 0.220 nan 8.210 nan 0.000 0.429 146 L N 5.184 126.403 121.223 -0.006 0.000 2.409 146 L HA 0.638 4.978 4.340 0.000 0.000 0.255 146 L C -0.701 176.145 176.870 -0.041 0.000 1.027 146 L CA -0.765 54.072 54.840 -0.005 0.000 0.834 146 L CB 1.749 43.820 42.059 0.020 0.000 1.426 146 L HN 0.539 nan 8.230 nan 0.000 0.411 147 S N -0.197 115.472 115.700 -0.052 0.000 2.550 147 S HA 0.710 5.180 4.470 0.000 0.000 0.270 147 S C -1.835 172.712 174.600 -0.087 0.000 1.145 147 S CA -0.499 57.657 58.200 -0.072 0.000 0.852 147 S CB 2.387 65.555 63.200 -0.054 0.000 1.119 147 S HN 0.885 nan 8.310 nan 0.000 0.465 148 D N 0.671 121.000 120.400 -0.119 0.000 2.895 148 D HA 0.361 5.001 4.640 0.000 0.000 0.320 148 D C 0.122 176.326 176.300 -0.159 0.000 1.249 148 D CA -0.673 53.257 54.000 -0.117 0.000 0.997 148 D CB 0.171 40.904 40.800 -0.112 0.000 1.430 148 D HN 0.370 nan 8.370 nan 0.000 0.558 149 R N -0.941 119.494 120.500 -0.108 0.000 2.323 149 R HA 0.082 4.422 4.340 0.000 0.000 0.198 149 R C 1.413 177.625 176.300 -0.146 0.000 0.988 149 R CA 1.300 57.359 56.100 -0.068 0.000 1.041 149 R CB -0.314 29.985 30.300 -0.001 0.000 0.926 149 R HN 0.687 nan 8.270 nan 0.000 0.476 150 T N -3.629 110.808 114.554 -0.195 0.000 3.067 150 T HA 0.100 4.451 4.350 0.000 0.000 0.261 150 T C 1.550 176.080 174.700 -0.283 0.000 1.110 150 T CA 0.709 62.709 62.100 -0.165 0.000 1.113 150 T CB 0.445 69.249 68.868 -0.106 0.000 0.917 150 T HN 0.335 nan 8.240 nan 0.000 0.499 151 G N 1.667 110.125 108.800 -0.570 0.000 2.179 151 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 151 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 151 G C 0.253 175.012 174.900 -0.234 0.000 0.977 151 G CA -0.092 44.640 45.100 -0.614 0.000 0.641 151 G HN 0.619 nan 8.290 nan 0.000 0.533 152 R N 0.262 120.661 120.500 -0.167 0.000 2.577 152 R HA 0.608 4.948 4.340 0.000 0.000 0.269 152 R C 0.049 176.296 176.300 -0.088 0.000 1.084 152 R CA -0.389 55.656 56.100 -0.092 0.000 1.163 152 R CB 0.200 30.462 30.300 -0.064 0.000 1.100 152 R HN 0.323 nan 8.270 nan 0.000 0.547 153 N N 0.045 118.713 118.700 -0.054 0.000 2.284 153 N HA 0.471 5.211 4.740 0.000 0.000 0.289 153 N C -1.200 174.280 175.510 -0.051 0.000 1.179 153 N CA -0.698 52.317 53.050 -0.057 0.000 0.774 153 N CB 1.585 40.039 38.487 -0.054 0.000 1.548 153 N HN 0.116 nan 8.380 nan 0.000 0.473 154 L N 0.196 121.380 121.223 -0.065 0.000 2.371 154 L HA 0.629 4.969 4.340 0.000 0.000 0.262 154 L C -0.207 176.586 176.870 -0.129 0.000 1.006 154 L CA -0.299 54.501 54.840 -0.068 0.000 0.818 154 L CB 2.214 44.258 42.059 -0.025 0.000 1.354 154 L HN 0.500 nan 8.230 nan 0.000 0.415 155 T N 3.294 117.734 114.554 -0.191 0.000 2.841 155 T HA 0.744 5.094 4.350 0.000 0.000 0.283 155 T C -0.710 173.972 174.700 -0.030 0.000 1.000 155 T CA -0.217 61.739 62.100 -0.240 0.000 0.977 155 T CB 1.082 69.549 68.868 -0.669 0.000 0.979 155 T HN 0.302 nan 8.240 nan 0.000 0.446 156 I N 2.864 123.445 120.570 0.018 0.000 2.498 156 I HA 0.426 4.596 4.170 0.000 0.000 0.290 156 I C -0.313 175.888 176.117 0.140 0.000 1.032 156 I CA -0.670 60.685 61.300 0.092 0.000 1.073 156 I CB 1.976 40.029 38.000 0.087 0.000 1.251 156 I HN 0.495 nan 8.210 nan 0.000 0.426 157 E N 7.534 127.828 120.200 0.157 0.000 2.241 157 E HA 0.330 4.680 4.350 0.000 0.000 0.263 157 E C -2.621 174.109 176.600 0.216 0.000 0.882 157 E CA -1.880 54.594 56.400 0.124 0.000 0.769 157 E CB 2.511 32.340 29.700 0.216 0.000 1.185 157 E HN 0.215 nan 8.360 nan 0.000 0.415 158 P HA 0.206 nan 4.420 nan 0.000 0.286 158 P C -0.669 176.687 177.300 0.093 0.000 1.321 158 P CA -0.425 62.767 63.100 0.153 0.000 0.790 158 P CB 0.660 32.434 31.700 0.125 0.000 0.897 159 R N 2.388 122.946 120.500 0.097 0.000 2.923 159 R HA 0.584 4.924 4.340 0.000 0.000 0.252 159 R C 1.586 177.892 176.300 0.011 0.000 1.130 159 R CA -1.034 55.113 56.100 0.079 0.000 1.043 159 R CB 0.128 30.519 30.300 0.152 0.000 1.205 159 R HN 0.327 nan 8.270 nan 0.000 0.495 160 A N 0.421 123.235 122.820 -0.010 0.000 1.927 160 A HA -0.239 4.081 4.320 0.000 0.000 0.220 160 A C 1.185 178.774 177.584 0.009 0.000 1.185 160 A CA 2.355 54.382 52.037 -0.016 0.000 0.639 160 A CB -0.507 18.476 19.000 -0.028 0.000 0.820 160 A HN 0.741 nan 8.150 nan 0.000 0.451 161 D N -1.499 118.918 120.400 0.028 0.000 2.323 161 D HA 0.406 5.046 4.640 0.000 0.000 0.239 161 D C 0.742 177.062 176.300 0.034 0.000 1.129 161 D CA 1.294 55.314 54.000 0.033 0.000 0.865 161 D CB -0.147 40.681 40.800 0.047 0.000 0.913 161 D HN 0.787 nan 8.370 nan 0.000 0.517 162 G N -0.415 108.406 108.800 0.034 0.000 2.592 162 G HA2 -0.206 3.754 3.960 0.000 0.000 0.684 162 G HA3 -0.206 3.754 3.960 0.000 0.000 0.684 162 G C -0.641 174.285 174.900 0.044 0.000 1.291 162 G CA -0.963 44.157 45.100 0.033 0.000 0.891 162 G HN 0.153 nan 8.290 nan 0.000 0.544 163 L N 1.108 122.350 121.223 0.032 0.000 2.597 163 L HA 0.203 4.543 4.340 0.000 0.000 0.271 163 L C 0.583 177.449 176.870 -0.007 0.000 1.157 163 L CA -0.166 54.692 54.840 0.029 0.000 0.928 163 L CB 0.204 42.265 42.059 0.003 0.000 1.216 163 L HN 0.308 nan 8.230 nan 0.000 0.481 164 K N 3.842 124.239 120.400 -0.005 0.000 2.156 164 K HA 0.501 4.821 4.320 0.000 0.000 0.271 164 K C -0.591 175.812 176.600 -0.328 0.000 0.995 164 K CA -0.575 55.607 56.287 -0.175 0.000 0.890 164 K CB 2.136 34.569 32.500 -0.112 0.000 1.073 164 K HN 0.189 nan 8.250 nan 0.000 0.454 165 V N 4.103 123.727 119.914 -0.483 0.000 2.448 165 V HA 0.386 4.506 4.120 0.000 0.000 0.295 165 V C -1.065 174.694 176.094 -0.558 0.000 1.025 165 V CA -0.926 61.160 62.300 -0.356 0.000 0.859 165 V CB 0.596 32.331 31.823 -0.146 0.000 0.988 165 V HN 0.542 nan 8.190 nan 0.000 0.431 166 Y N 1.155 121.453 120.300 -0.003 0.000 2.409 166 Y HA 0.439 4.989 4.550 0.000 0.000 0.343 166 Y C 0.380 176.265 175.900 -0.024 0.000 0.973 166 Y CA -1.236 56.881 58.100 0.029 0.000 1.064 166 Y CB 1.229 39.742 38.460 0.089 0.000 1.207 166 Y HN 0.552 nan 8.280 nan 0.000 0.452 167 D N 2.384 122.897 120.400 0.187 0.000 2.434 167 D HA -0.082 4.558 4.640 0.000 0.000 0.252 167 D C -0.275 176.124 176.300 0.166 0.000 1.185 167 D CA 0.506 54.582 54.000 0.127 0.000 0.886 167 D CB 0.611 41.480 40.800 0.114 0.000 1.148 167 D HN 0.430 nan 8.370 nan 0.000 0.483 168 N N 3.005 121.739 118.700 0.056 0.000 2.678 168 N HA -0.019 4.721 4.740 0.000 0.000 0.231 168 N C 0.891 176.495 175.510 0.157 0.000 1.038 168 N CA -0.291 52.811 53.050 0.087 0.000 0.932 168 N CB 0.676 39.034 38.487 -0.215 0.000 1.176 168 N HN 0.227 nan 8.380 nan 0.000 0.511 169 Q N 2.017 121.950 119.800 0.221 0.000 2.050 169 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 169 Q C -0.770 175.295 176.000 0.108 0.000 0.980 169 Q CA 1.560 57.444 55.803 0.134 0.000 0.840 169 Q CB -1.088 27.724 28.738 0.123 0.000 0.898 169 Q HN 0.588 nan 8.270 nan 0.000 0.424 170 P HA 0.003 nan 4.420 nan 0.000 0.223 170 P C 0.272 177.590 177.300 0.030 0.000 1.151 170 P CA 1.360 64.513 63.100 0.087 0.000 0.787 170 P CB -0.134 31.648 31.700 0.136 0.000 0.788 171 G N -0.824 108.005 108.800 0.048 0.000 2.295 171 G HA2 -0.154 3.807 3.960 0.000 0.000 0.287 171 G HA3 -0.154 3.807 3.960 0.000 0.000 0.287 171 G C -0.094 174.757 174.900 -0.082 0.000 1.055 171 G CA 0.001 45.088 45.100 -0.021 0.000 0.922 171 G HN 0.371 nan 8.290 nan 0.000 0.503 172 V N 0.455 120.305 119.914 -0.107 0.000 2.888 172 V HA 0.868 4.988 4.120 0.000 0.000 0.309 172 V C 0.092 176.049 176.094 -0.229 0.000 1.114 172 V CA -0.714 61.406 62.300 -0.300 0.000 0.940 172 V CB 2.313 33.747 31.823 -0.649 0.000 1.021 172 V HN 0.505 nan 8.190 nan 0.000 0.426 173 M N 2.800 122.283 119.600 -0.194 0.000 2.421 173 M HA 0.494 4.975 4.480 0.000 0.000 0.287 173 M C 0.064 176.371 176.300 0.011 0.000 1.183 173 M CA -0.196 55.108 55.300 0.007 0.000 0.916 173 M CB 2.605 35.131 32.600 -0.123 0.000 1.701 173 M HN 0.977 nan 8.290 nan 0.000 0.470 174 T N 1.110 115.758 114.554 0.157 0.000 2.312 174 T HA 0.545 4.895 4.350 0.000 0.000 0.175 174 T C 0.305 175.188 174.700 0.305 0.000 0.727 174 T CA 0.015 62.217 62.100 0.169 0.000 1.333 174 T CB 0.320 69.296 68.868 0.180 0.000 2.928 174 T HN 0.738 nan 8.240 nan 0.000 0.403 175 N N -0.040 118.839 118.700 0.299 0.000 3.492 175 N HA 0.558 5.298 4.740 0.000 0.000 0.352 175 N C -0.916 174.791 175.510 0.328 0.000 1.517 175 N CA -0.824 52.415 53.050 0.315 0.000 0.629 175 N CB 0.684 39.325 38.487 0.257 0.000 2.162 175 N HN 0.378 nan 8.380 nan 0.000 0.598 176 S N 1.686 117.498 115.700 0.188 0.000 2.614 176 S HA 0.289 4.759 4.470 0.000 0.000 0.265 176 S C -2.107 172.441 174.600 -0.086 0.000 1.303 176 S CA -0.839 57.322 58.200 -0.064 0.000 1.000 176 S CB 0.770 63.815 63.200 -0.257 0.000 0.935 176 S HN 0.314 nan 8.310 nan 0.000 0.551 177 P HA 0.127 nan 4.420 nan 0.000 0.329 177 P C -0.595 176.447 177.300 -0.431 0.000 1.319 177 P CA -0.426 61.978 63.100 -1.160 0.000 0.742 177 P CB -0.024 30.897 31.700 -1.298 0.000 1.564 178 D N -1.264 118.902 120.400 -0.391 0.000 2.371 178 D HA -0.049 4.591 4.640 0.000 0.000 0.242 178 D C 0.959 177.433 176.300 0.291 0.000 1.218 178 D CA -0.351 53.780 54.000 0.219 0.000 0.945 178 D CB 0.425 41.383 40.800 0.263 0.000 1.137 178 D HN 0.166 nan 8.370 nan 0.000 0.464 179 F N 0.195 120.197 119.950 0.086 0.000 2.134 179 F HA -0.140 4.387 4.527 0.000 0.000 0.299 179 F C 2.075 177.804 175.800 -0.119 0.000 1.097 179 F CA 0.974 58.955 58.000 -0.032 0.000 1.264 179 F CB -0.100 38.735 39.000 -0.275 0.000 1.001 179 F HN 0.191 nan 8.300 nan 0.000 0.479 180 I N -0.938 119.443 120.570 -0.314 0.000 2.394 180 I HA -0.279 3.891 4.170 0.000 0.000 0.251 180 I C 2.118 178.061 176.117 -0.290 0.000 1.136 180 I CA 0.859 61.943 61.300 -0.360 0.000 1.425 180 I CB -1.731 36.172 38.000 -0.163 0.000 1.079 180 I HN 0.428 nan 8.210 nan 0.000 0.425 181 W N 2.143 123.263 121.300 -0.301 0.000 2.301 181 W HA -0.292 4.368 4.660 0.000 0.000 0.325 181 W C 2.958 179.202 176.519 -0.458 0.000 1.250 181 W CA 2.387 59.524 57.345 -0.347 0.000 1.261 181 W CB -0.537 28.689 29.460 -0.389 0.000 1.157 181 W HN 0.225 nan 8.180 nan 0.000 0.473 182 H N -1.148 117.766 119.070 -0.260 0.000 2.290 182 H HA -0.172 4.384 4.556 0.000 0.000 0.298 182 H C 2.310 177.165 175.328 -0.790 0.000 1.087 182 H CA 2.287 57.924 56.048 -0.685 0.000 1.291 182 H CB -1.044 27.948 29.762 -1.283 0.000 1.369 182 H HN 0.105 nan 8.280 nan 0.000 0.492 183 V N 0.817 120.353 119.914 -0.631 0.000 2.332 183 V HA -0.245 3.875 4.120 0.000 0.000 0.248 183 V C 2.486 178.379 176.094 -0.334 0.000 1.055 183 V CA 2.190 64.229 62.300 -0.435 0.000 1.038 183 V CB -0.733 30.760 31.823 -0.549 0.000 0.651 183 V HN 0.485 nan 8.190 nan 0.000 0.450 184 T N -0.298 114.002 114.554 -0.422 0.000 2.746 184 T HA -0.225 4.125 4.350 0.000 0.000 0.267 184 T C 1.828 176.268 174.700 -0.433 0.000 1.039 184 T CA 1.763 63.626 62.100 -0.394 0.000 1.142 184 T CB -0.525 68.080 68.868 -0.438 0.000 0.866 184 T HN 0.606 nan 8.240 nan 0.000 0.444 185 N N 0.788 119.099 118.700 -0.649 0.000 2.364 185 N HA -0.037 4.703 4.740 0.000 0.000 0.183 185 N C 1.760 177.202 175.510 -0.115 0.000 1.022 185 N CA 0.485 53.205 53.050 -0.549 0.000 0.883 185 N CB -0.153 37.808 38.487 -0.877 0.000 0.965 185 N HN 0.378 nan 8.380 nan 0.000 0.438 186 L N 0.778 121.962 121.223 -0.066 0.000 2.265 186 L HA -0.131 4.209 4.340 0.000 0.000 0.215 186 L C 2.293 179.234 176.870 0.119 0.000 1.117 186 L CA 0.643 55.560 54.840 0.128 0.000 0.782 186 L CB -0.288 41.838 42.059 0.113 0.000 0.914 186 L HN 0.206 nan 8.230 nan 0.000 0.441 187 Q N -0.201 119.590 119.800 -0.015 0.000 2.291 187 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 187 Q C 2.054 178.005 176.000 -0.081 0.000 0.976 187 Q CA 1.013 56.791 55.803 -0.043 0.000 0.875 187 Q CB -0.172 28.514 28.738 -0.086 0.000 0.927 187 Q HN 0.535 nan 8.270 nan 0.000 0.450 188 Q N -0.805 118.901 119.800 -0.158 0.000 2.435 188 Q HA -0.053 4.287 4.340 0.000 0.000 0.207 188 Q C 0.487 176.194 176.000 -0.488 0.000 0.956 188 Q CA 0.750 56.313 55.803 -0.399 0.000 0.917 188 Q CB 0.205 28.539 28.738 -0.672 0.000 0.997 188 Q HN 0.536 nan 8.270 nan 0.000 0.497 189 Y N -0.654 119.643 120.300 -0.004 0.000 2.612 189 Y HA 0.077 4.628 4.550 0.000 0.000 0.250 189 Y C 1.861 177.794 175.900 0.053 0.000 1.175 189 Y CA 0.259 58.373 58.100 0.023 0.000 1.205 189 Y CB 0.314 38.800 38.460 0.044 0.000 1.201 189 Y HN 0.072 nan 8.280 nan 0.000 0.532 190 T N -4.227 110.408 114.554 0.134 0.000 3.072 190 T HA -0.025 4.325 4.350 0.000 0.000 0.266 190 T C 2.080 176.846 174.700 0.111 0.000 1.127 190 T CA 1.035 63.213 62.100 0.130 0.000 1.107 190 T CB -0.219 68.696 68.868 0.077 0.000 0.910 190 T HN 0.406 nan 8.240 nan 0.000 0.513 191 G N 1.111 109.954 108.800 0.071 0.000 2.712 191 G HA2 0.255 4.215 3.960 0.000 0.000 0.212 191 G HA3 0.255 4.215 3.960 0.000 0.000 0.212 191 G C 0.494 175.427 174.900 0.056 0.000 1.142 191 G CA -0.405 44.724 45.100 0.047 0.000 0.789 191 G HN 0.571 nan 8.290 nan 0.000 0.535 192 I N 1.489 122.110 120.570 0.084 0.000 2.556 192 I HA 0.289 4.459 4.170 0.000 0.000 0.284 192 I C 0.621 176.790 176.117 0.086 0.000 1.114 192 I CA -0.062 61.240 61.300 0.004 0.000 1.418 192 I CB 0.661 38.589 38.000 -0.120 0.000 1.394 192 I HN 0.208 nan 8.210 nan 0.000 0.552 193 R N 5.634 126.146 120.500 0.021 0.000 2.663 193 R HA 0.418 4.758 4.340 0.000 0.000 0.267 193 R C -2.942 173.372 176.300 0.024 0.000 1.038 193 R CA -1.564 54.573 56.100 0.061 0.000 0.886 193 R CB 1.280 31.619 30.300 0.066 0.000 1.249 193 R HN 0.112 nan 8.270 nan 0.000 0.463 194 P HA -0.104 nan 4.420 nan 0.000 0.218 194 P C -0.430 176.882 177.300 0.020 0.000 1.149 194 P CA 1.243 64.359 63.100 0.027 0.000 0.817 194 P CB 0.258 31.951 31.700 -0.011 0.000 0.785 195 K N 0.433 120.841 120.400 0.014 0.000 2.274 195 K HA 0.156 4.476 4.320 0.000 0.000 0.262 195 K C -0.130 176.472 176.600 0.003 0.000 0.961 195 K CA -0.712 55.581 56.287 0.011 0.000 0.833 195 K CB 0.748 33.258 32.500 0.016 0.000 1.102 195 K HN -0.141 nan 8.250 nan 0.000 0.436 196 Q N 4.635 124.432 119.800 -0.005 0.000 2.247 196 Q HA -0.088 4.252 4.340 0.000 0.000 0.288 196 Q C 0.972 176.966 176.000 -0.011 0.000 1.079 196 Q CA -0.197 55.597 55.803 -0.014 0.000 0.932 196 Q CB 0.537 29.261 28.738 -0.023 0.000 1.133 196 Q HN 0.710 nan 8.270 nan 0.000 0.377 197 L N 4.184 125.401 121.223 -0.011 0.000 2.434 197 L HA -0.350 3.990 4.340 0.000 0.000 0.244 197 L C 0.314 177.175 176.870 -0.014 0.000 1.169 197 L CA 2.402 57.235 54.840 -0.012 0.000 0.804 197 L CB -0.798 41.250 42.059 -0.018 0.000 1.020 197 L HN 0.875 nan 8.230 nan 0.000 0.414 210 F N 0.356 120.305 119.950 -0.002 0.000 2.325 210 F HA 0.391 4.918 4.527 0.000 0.000 0.299 210 F C 1.675 177.474 175.800 -0.001 0.000 1.090 210 F CA 1.104 59.103 58.000 -0.001 0.000 1.392 210 F CB -0.074 38.925 39.000 -0.002 0.000 1.053 210 F HN 0.699 nan 8.300 nan 0.000 0.521 211 G N -1.395 107.506 108.800 0.169 0.000 2.356 211 G HA2 0.230 4.190 3.960 0.000 0.000 0.281 211 G HA3 0.230 4.190 3.960 0.000 0.000 0.281 211 G C -1.212 173.722 174.900 0.056 0.000 1.246 211 G CA -0.821 44.337 45.100 0.097 0.000 0.889 211 G HN -0.205 nan 8.290 nan 0.000 0.486 212 Q N -0.519 119.308 119.800 0.045 0.000 2.308 212 Q HA 0.533 4.873 4.340 0.000 0.000 0.207 212 Q C 1.254 177.270 176.000 0.027 0.000 1.035 212 Q CA 0.578 56.399 55.803 0.029 0.000 1.008 212 Q CB 0.671 29.425 28.738 0.028 0.000 1.168 212 Q HN 2.199 nan 8.270 nan 0.000 0.565 213 G N -0.412 108.398 108.800 0.016 0.000 2.176 213 G HA2 -0.268 3.692 3.960 0.000 0.000 0.253 213 G HA3 -0.268 3.692 3.960 0.000 0.000 0.253 213 G C 0.562 175.456 174.900 -0.009 0.000 0.979 213 G CA 0.356 45.461 45.100 0.008 0.000 0.641 213 G HN 0.438 nan 8.290 nan 0.000 0.530 214 L N 1.730 122.946 121.223 -0.012 0.000 2.129 214 L HA 0.122 4.462 4.340 0.000 0.000 0.212 214 L C 2.793 179.641 176.870 -0.037 0.000 1.087 214 L CA 3.049 57.872 54.840 -0.029 0.000 0.757 214 L CB -1.083 40.948 42.059 -0.046 0.000 0.896 214 L HN 0.461 nan 8.230 nan 0.000 0.434 215 G N -2.691 106.090 108.800 -0.031 0.000 2.501 215 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 215 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 215 G C 1.502 176.357 174.900 -0.075 0.000 1.114 215 G CA 1.160 46.238 45.100 -0.036 0.000 0.757 215 G HN 0.400 nan 8.290 nan 0.000 0.559 216 T N 0.327 114.820 114.554 -0.103 0.000 3.100 216 T HA 0.197 4.547 4.350 0.000 0.000 0.253 216 T C 1.060 175.662 174.700 -0.164 0.000 1.118 216 T CA -0.321 61.652 62.100 -0.211 0.000 1.058 216 T CB -0.005 68.770 68.868 -0.156 0.000 0.953 216 T HN -0.037 nan 8.240 nan 0.000 0.515 217 V N 1.459 121.320 119.914 -0.088 0.000 2.694 217 V HA 0.352 4.472 4.120 0.000 0.000 0.306 217 V C 1.623 177.689 176.094 -0.047 0.000 1.054 217 V CA 1.419 63.687 62.300 -0.054 0.000 1.161 217 V CB 0.457 32.262 31.823 -0.029 0.000 0.916 217 V HN 0.654 nan 8.190 nan 0.000 0.490 218 G N 3.881 112.669 108.800 -0.021 0.000 2.259 218 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 218 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 218 G C 0.200 175.129 174.900 0.050 0.000 1.001 218 G CA -0.053 45.066 45.100 0.032 0.000 0.627 218 G HN 0.600 nan 8.290 nan 0.000 0.501 219 L N 2.747 123.930 121.223 -0.066 0.000 2.559 219 L HA 0.260 4.600 4.340 0.000 0.000 0.274 219 L C -1.440 175.389 176.870 -0.067 0.000 1.205 219 L CA -1.048 53.721 54.840 -0.119 0.000 0.907 219 L CB 0.607 42.541 42.059 -0.208 0.000 1.153 219 L HN 0.033 nan 8.230 nan 0.000 0.490 220 P HA 0.047 nan 4.420 nan 0.000 0.267 220 P C 0.376 177.632 177.300 -0.074 0.000 1.205 220 P CA 0.034 63.099 63.100 -0.058 0.000 0.765 220 P CB 0.913 32.550 31.700 -0.104 0.000 0.828 221 G N 1.905 110.655 108.800 -0.082 0.000 3.020 221 G HA2 0.027 3.987 3.960 0.000 0.000 0.217 221 G HA3 0.027 3.987 3.960 0.000 0.000 0.217 221 G C 0.116 174.850 174.900 -0.277 0.000 1.144 221 G CA -0.093 44.922 45.100 -0.142 0.000 0.760 221 G HN 0.605 nan 8.290 nan 0.000 0.548 222 D N -1.693 118.579 120.400 -0.213 0.000 2.451 222 D HA 0.273 4.913 4.640 0.000 0.000 0.259 222 D C 0.167 176.296 176.300 -0.286 0.000 1.201 222 D CA -0.762 53.068 54.000 -0.282 0.000 1.028 222 D CB 0.640 41.387 40.800 -0.088 0.000 1.095 222 D HN 0.010 nan 8.370 nan 0.000 0.539 223 Y N -1.270 119.079 120.300 0.081 0.000 2.485 223 Y HA 0.162 4.712 4.550 0.000 0.000 0.260 223 Y C 0.817 176.777 175.900 0.101 0.000 1.173 223 Y CA -0.341 57.819 58.100 0.100 0.000 1.252 223 Y CB -0.522 38.010 38.460 0.120 0.000 1.123 223 Y HN 0.459 nan 8.280 nan 0.000 0.524 224 T N -1.956 112.709 114.554 0.185 0.000 2.900 224 T HA 0.043 4.393 4.350 0.000 0.000 0.307 224 T C -1.616 173.191 174.700 0.178 0.000 1.065 224 T CA -1.454 60.737 62.100 0.151 0.000 1.105 224 T CB 1.385 70.312 68.868 0.098 0.000 0.979 224 T HN -0.083 nan 8.240 nan 0.000 0.544 225 P HA -0.016 nan 4.420 nan 0.000 0.215 225 P C -1.480 176.017 177.300 0.329 0.000 1.157 225 P CA 1.234 64.478 63.100 0.239 0.000 0.868 225 P CB -1.287 30.553 31.700 0.234 0.000 0.788 226 P HA -0.101 nan 4.420 nan 0.000 0.215 226 P C 1.753 179.226 177.300 0.288 0.000 1.153 226 P CA 1.766 65.130 63.100 0.441 0.000 0.853 226 P CB -0.506 31.408 31.700 0.357 0.000 0.788 227 S N -0.790 115.017 115.700 0.178 0.000 2.383 227 S HA -0.096 4.374 4.470 0.000 0.000 0.227 227 S C 1.865 176.520 174.600 0.092 0.000 1.026 227 S CA 1.081 59.327 58.200 0.076 0.000 0.981 227 S CB -0.555 62.674 63.200 0.047 0.000 0.818 227 S HN 0.182 nan 8.310 nan 0.000 0.472 228 R N -0.378 120.217 120.500 0.158 0.000 2.148 228 R HA 0.061 4.401 4.340 0.000 0.000 0.223 228 R C 1.924 178.318 176.300 0.156 0.000 1.088 228 R CA 0.807 56.996 56.100 0.150 0.000 0.985 228 R CB -0.312 30.099 30.300 0.185 0.000 0.880 228 R HN 0.368 nan 8.270 nan 0.000 0.451 229 F N 0.967 120.946 119.950 0.048 0.000 2.102 229 F HA -0.199 4.328 4.527 0.000 0.000 0.298 229 F C 2.021 177.830 175.800 0.015 0.000 1.105 229 F CA 1.310 59.322 58.000 0.020 0.000 1.239 229 F CB -0.171 38.838 39.000 0.016 0.000 0.991 229 F HN -0.292 nan 8.300 nan 0.000 0.474 230 V N 0.659 120.747 119.914 0.290 0.000 2.515 230 V HA -0.252 3.868 4.120 0.000 0.000 0.250 230 V C 2.567 178.684 176.094 0.038 0.000 1.058 230 V CA 2.098 64.444 62.300 0.076 0.000 1.064 230 V CB -0.714 30.896 31.823 -0.355 0.000 0.675 230 V HN 0.296 nan 8.190 nan 0.000 0.461 231 R N -0.110 120.409 120.500 0.032 0.000 2.093 231 R HA -0.031 4.309 4.340 0.000 0.000 0.224 231 R C 2.311 178.672 176.300 0.102 0.000 1.101 231 R CA 1.286 57.423 56.100 0.061 0.000 0.979 231 R CB -0.271 30.050 30.300 0.035 0.000 0.877 231 R HN 0.485 nan 8.270 nan 0.000 0.441 232 A N 0.296 123.138 122.820 0.036 0.000 1.930 232 A HA -0.079 4.241 4.320 0.000 0.000 0.217 232 A C 2.186 179.751 177.584 -0.031 0.000 1.175 232 A CA 1.264 53.290 52.037 -0.018 0.000 0.627 232 A CB -0.406 18.530 19.000 -0.107 0.000 0.815 232 A HN 0.187 nan 8.150 nan 0.000 0.443 233 V N -1.388 118.505 119.914 -0.035 0.000 2.358 233 V HA -0.275 3.845 4.120 0.000 0.000 0.246 233 V C 2.325 178.468 176.094 0.082 0.000 1.047 233 V CA 2.033 64.330 62.300 -0.005 0.000 1.035 233 V CB -1.059 30.797 31.823 0.054 0.000 0.658 233 V HN 0.719 nan 8.190 nan 0.000 0.452 234 Y N 0.627 120.968 120.300 0.069 0.000 2.128 234 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 234 Y C 2.226 178.251 175.900 0.209 0.000 1.154 234 Y CA 1.897 60.096 58.100 0.165 0.000 1.149 234 Y CB -0.209 38.313 38.460 0.105 0.000 0.976 234 Y HN 0.143 nan 8.280 nan 0.000 0.505 235 L N 0.351 121.635 121.223 0.101 0.000 2.056 235 L HA -0.195 4.145 4.340 0.000 0.000 0.207 235 L C 2.578 179.407 176.870 -0.069 0.000 1.078 235 L CA 1.913 56.760 54.840 0.011 0.000 0.749 235 L CB -0.601 41.517 42.059 0.099 0.000 0.901 235 L HN 0.184 nan 8.230 nan 0.000 0.433 236 K N 0.094 120.454 120.400 -0.066 0.000 2.057 236 K HA -0.173 4.147 4.320 0.000 0.000 0.206 236 K C 2.011 178.520 176.600 -0.152 0.000 1.050 236 K CA 1.127 57.359 56.287 -0.091 0.000 0.935 236 K CB 0.051 32.499 32.500 -0.087 0.000 0.715 236 K HN 0.096 nan 8.250 nan 0.000 0.439 237 E N 0.450 120.524 120.200 -0.211 0.000 2.160 237 E HA -0.180 4.170 4.350 0.000 0.000 0.195 237 E C 1.302 177.560 176.600 -0.571 0.000 0.991 237 E CA 1.156 57.324 56.400 -0.387 0.000 0.810 237 E CB -0.085 29.346 29.700 -0.449 0.000 0.742 237 E HN 0.552 nan 8.360 nan 0.000 0.466 238 H N -0.844 118.053 119.070 -0.289 0.000 2.542 238 H HA 0.133 4.689 4.556 0.000 0.000 0.283 238 H C 0.358 175.581 175.328 -0.174 0.000 1.059 238 H CA -0.468 55.420 56.048 -0.266 0.000 1.162 238 H CB 0.298 29.790 29.762 -0.449 0.000 1.539 238 H HN 0.029 nan 8.280 nan 0.000 0.543 239 L N 2.938 124.112 121.223 -0.083 0.000 2.455 239 L HA 0.030 4.370 4.340 0.000 0.000 0.272 239 L C 0.591 177.434 176.870 -0.044 0.000 1.174 239 L CA -0.122 54.689 54.840 -0.049 0.000 0.869 239 L CB 0.575 42.600 42.059 -0.057 0.000 1.130 239 L HN -0.009 nan 8.230 nan 0.000 0.474 240 E N 6.298 126.483 120.200 -0.025 0.000 2.442 240 E HA 0.072 4.422 4.350 0.000 0.000 0.262 240 E C -2.132 174.447 176.600 -0.036 0.000 1.004 240 E CA -1.285 55.100 56.400 -0.025 0.000 0.928 240 E CB -0.193 29.499 29.700 -0.014 0.000 0.937 240 E HN 0.486 nan 8.360 nan 0.000 0.446 241 P HA 0.030 nan 4.420 nan 0.000 0.265 241 P C -0.994 176.279 177.300 -0.045 0.000 1.193 241 P CA 0.035 63.108 63.100 -0.045 0.000 0.765 241 P CB 0.528 32.204 31.700 -0.041 0.000 0.823 242 A N 3.117 125.903 122.820 -0.056 0.000 2.289 242 A HA 0.516 4.836 4.320 0.000 0.000 0.298 242 A C 1.513 179.061 177.584 -0.060 0.000 1.208 242 A CA -0.053 51.949 52.037 -0.058 0.000 0.845 242 A CB 0.545 19.502 19.000 -0.072 0.000 1.125 242 A HN 0.551 nan 8.150 nan 0.000 0.517 243 A N 2.469 125.259 122.820 -0.049 0.000 1.940 243 A HA 0.152 4.473 4.320 0.000 0.000 0.219 243 A C 0.788 178.341 177.584 -0.051 0.000 1.176 243 A CA 2.124 54.134 52.037 -0.045 0.000 0.631 243 A CB -0.475 18.506 19.000 -0.033 0.000 0.814 243 A HN 1.009 nan 8.150 nan 0.000 0.446 244 D N -4.611 115.755 120.400 -0.057 0.000 2.768 244 D HA 0.205 4.845 4.640 0.000 0.000 0.327 244 D C 0.457 176.714 176.300 -0.072 0.000 1.302 244 D CA -0.084 53.881 54.000 -0.058 0.000 0.897 244 D CB -0.031 40.747 40.800 -0.037 0.000 1.420 244 D HN -0.000 nan 8.370 nan 0.000 0.494 245 E N -0.532 119.632 120.200 -0.060 0.000 2.068 245 E HA -0.274 4.076 4.350 0.000 0.000 0.207 245 E C 1.345 177.863 176.600 -0.137 0.000 1.032 245 E CA 2.791 59.148 56.400 -0.072 0.000 0.839 245 E CB -0.279 29.425 29.700 0.005 0.000 0.758 245 E HN 0.538 nan 8.360 nan 0.000 0.457 246 T N 0.535 115.029 114.554 -0.100 0.000 2.684 246 T HA -0.171 4.179 4.350 0.000 0.000 0.267 246 T C 1.805 176.424 174.700 -0.134 0.000 1.036 246 T CA 1.699 63.719 62.100 -0.133 0.000 1.148 246 T CB -0.181 68.656 68.868 -0.051 0.000 0.863 246 T HN 0.156 nan 8.240 nan 0.000 0.436 247 K N 0.382 120.726 120.400 -0.094 0.000 2.148 247 K HA 0.018 4.338 4.320 0.000 0.000 0.204 247 K C 2.591 179.129 176.600 -0.103 0.000 1.050 247 K CA 0.948 57.188 56.287 -0.079 0.000 0.942 247 K CB -0.400 32.067 32.500 -0.056 0.000 0.724 247 K HN 0.376 nan 8.250 nan 0.000 0.446 248 G N 0.440 109.161 108.800 -0.131 0.000 2.422 248 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 248 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 248 G C 1.479 176.247 174.900 -0.220 0.000 1.146 248 G CA 0.673 45.679 45.100 -0.155 0.000 0.769 248 G HN 0.103 nan 8.290 nan 0.000 0.547 249 V N 0.685 120.423 119.914 -0.293 0.000 2.346 249 V HA -0.126 3.994 4.120 0.000 0.000 0.244 249 V C 3.118 179.047 176.094 -0.275 0.000 1.037 249 V CA 2.206 64.240 62.300 -0.444 0.000 1.029 249 V CB -0.820 30.591 31.823 -0.687 0.000 0.663 249 V HN 0.361 nan 8.190 nan 0.000 0.454 250 T N 0.709 115.210 114.554 -0.088 0.000 2.653 250 T HA -0.266 4.084 4.350 0.000 0.000 0.268 250 T C 2.015 176.727 174.700 0.020 0.000 1.035 250 T CA 1.969 64.095 62.100 0.044 0.000 1.154 250 T CB -0.443 68.432 68.868 0.011 0.000 0.862 250 T HN 0.575 nan 8.240 nan 0.000 0.441 251 A N 1.388 124.174 122.820 -0.057 0.000 1.855 251 A HA 0.227 4.547 4.320 0.000 0.000 0.215 251 A C 2.709 180.261 177.584 -0.055 0.000 1.191 251 A CA 1.839 53.850 52.037 -0.044 0.000 0.613 251 A CB -1.301 17.660 19.000 -0.066 0.000 0.829 251 A HN 0.505 nan 8.150 nan 0.000 0.442 252 A N -0.773 121.956 122.820 -0.151 0.000 1.903 252 A HA -0.147 4.173 4.320 0.000 0.000 0.219 252 A C 1.934 179.446 177.584 -0.121 0.000 1.191 252 A CA 1.982 53.896 52.037 -0.206 0.000 0.638 252 A CB -0.913 17.863 19.000 -0.374 0.000 0.823 252 A HN 0.472 nan 8.150 nan 0.000 0.451 253 F N 0.019 119.977 119.950 0.014 0.000 2.171 253 F HA -0.161 4.366 4.527 0.000 0.000 0.300 253 F C 2.756 178.591 175.800 0.058 0.000 1.090 253 F CA 1.384 59.432 58.000 0.079 0.000 1.293 253 F CB -0.632 38.443 39.000 0.126 0.000 1.013 253 F HN 0.231 nan 8.300 nan 0.000 0.486 254 Q N 0.223 120.140 119.800 0.195 0.000 2.084 254 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 254 Q C 2.587 178.645 176.000 0.097 0.000 0.978 254 Q CA 1.445 57.317 55.803 0.114 0.000 0.844 254 Q CB -0.708 28.070 28.738 0.067 0.000 0.898 254 Q HN 0.444 nan 8.270 nan 0.000 0.426 255 I N 0.444 121.058 120.570 0.073 0.000 2.142 255 I HA -0.283 3.887 4.170 0.000 0.000 0.240 255 I C 2.173 178.344 176.117 0.091 0.000 1.078 255 I CA 1.091 62.429 61.300 0.063 0.000 1.343 255 I CB -0.279 37.733 38.000 0.020 0.000 1.046 255 I HN 0.123 nan 8.210 nan 0.000 0.405 256 L N 0.387 121.678 121.223 0.113 0.000 2.478 256 L HA -0.048 4.292 4.340 0.000 0.000 0.223 256 L C 2.695 179.664 176.870 0.165 0.000 1.140 256 L CA 0.425 55.344 54.840 0.132 0.000 0.842 256 L CB -0.525 41.624 42.059 0.150 0.000 0.953 256 L HN 0.215 nan 8.230 nan 0.000 0.452 257 A N 0.294 123.215 122.820 0.169 0.000 1.940 257 A HA -0.224 4.096 4.320 0.000 0.000 0.219 257 A C 1.943 179.605 177.584 0.130 0.000 1.176 257 A CA 1.655 53.774 52.037 0.137 0.000 0.631 257 A CB -0.524 18.536 19.000 0.100 0.000 0.814 257 A HN 0.475 nan 8.150 nan 0.000 0.446 258 N N -1.358 117.418 118.700 0.126 0.000 2.571 258 N HA 0.006 4.746 4.740 0.000 0.000 0.189 258 N C 0.332 175.951 175.510 0.181 0.000 1.154 258 N CA 0.917 54.046 53.050 0.132 0.000 0.907 258 N CB 0.067 38.618 38.487 0.108 0.000 0.977 258 N HN 0.457 nan 8.380 nan 0.000 0.449 259 M N -0.752 118.965 119.600 0.196 0.000 2.625 259 M HA 0.115 4.596 4.480 0.000 0.000 0.396 259 M C -0.461 175.963 176.300 0.206 0.000 1.174 259 M CA 0.059 55.513 55.300 0.255 0.000 0.898 259 M CB 1.263 33.971 32.600 0.180 0.000 1.450 259 M HN -0.328 nan 8.290 nan 0.000 0.522 260 T N 1.800 116.461 114.554 0.178 0.000 2.737 260 T HA 0.446 4.796 4.350 0.000 0.000 0.296 260 T C 0.198 174.912 174.700 0.022 0.000 0.922 260 T CA 0.004 62.168 62.100 0.108 0.000 1.079 260 T CB 0.256 69.195 68.868 0.117 0.000 0.892 260 T HN 0.146 nan 8.240 nan 0.000 0.514 261 I N 6.966 127.487 120.570 -0.082 0.000 2.291 261 I HA 0.250 4.421 4.170 0.000 0.000 0.292 261 I C -2.083 174.108 176.117 0.125 0.000 1.064 261 I CA -2.407 58.752 61.300 -0.235 0.000 1.269 261 I CB 0.770 38.539 38.000 -0.385 0.000 1.418 261 I HN 0.302 nan 8.210 nan 0.000 0.485 262 P HA 0.082 nan 4.420 nan 0.000 0.272 262 P C -0.839 176.588 177.300 0.211 0.000 1.230 262 P CA -0.531 62.764 63.100 0.324 0.000 0.788 262 P CB 0.452 32.267 31.700 0.192 0.000 0.949 263 K N 1.733 122.187 120.400 0.091 0.000 2.419 263 K HA 0.287 4.607 4.320 0.000 0.000 0.282 263 K C 1.128 177.701 176.600 -0.045 0.000 1.056 263 K CA 0.829 57.009 56.287 -0.179 0.000 1.035 263 K CB -0.602 31.615 32.500 -0.471 0.000 0.921 263 K HN 0.858 nan 8.250 nan 0.000 0.472 264 G N 1.835 110.627 108.800 -0.014 0.000 2.316 264 G HA2 -0.285 3.675 3.960 0.000 0.000 0.203 264 G HA3 -0.285 3.675 3.960 0.000 0.000 0.203 264 G C 1.034 175.966 174.900 0.055 0.000 0.999 264 G CA 0.056 45.163 45.100 0.012 0.000 0.649 264 G HN 0.602 nan 8.290 nan 0.000 0.489 265 A N -0.398 122.470 122.820 0.080 0.000 1.972 265 A HA 0.487 4.807 4.320 0.000 0.000 0.219 265 A C 1.126 178.796 177.584 0.142 0.000 1.169 265 A CA 2.120 54.234 52.037 0.128 0.000 0.635 265 A CB -0.016 19.068 19.000 0.141 0.000 0.810 265 A HN 1.187 nan 8.150 nan 0.000 0.446 266 V N 0.138 120.121 119.914 0.115 0.000 2.638 266 V HA 0.477 4.597 4.120 0.000 0.000 0.306 266 V C -0.819 175.338 176.094 0.104 0.000 1.052 266 V CA -0.386 61.991 62.300 0.129 0.000 0.885 266 V CB 1.778 33.702 31.823 0.170 0.000 0.999 266 V HN 0.325 nan 8.190 nan 0.000 0.424 267 I N 3.546 124.153 120.570 0.061 0.000 2.545 267 I HA 0.464 4.634 4.170 0.000 0.000 0.292 267 I C 0.568 176.685 176.117 -0.001 0.000 1.040 267 I CA -0.444 60.878 61.300 0.036 0.000 1.068 267 I CB 2.743 40.759 38.000 0.027 0.000 1.251 267 I HN 0.767 nan 8.210 nan 0.000 0.424 268 T N 0.309 114.853 114.554 -0.017 0.000 2.816 268 T HA 0.195 4.545 4.350 0.000 0.000 0.282 268 T C 0.986 175.665 174.700 -0.035 0.000 0.993 268 T CA -0.456 61.610 62.100 -0.057 0.000 0.994 268 T CB 1.345 70.166 68.868 -0.079 0.000 1.025 268 T HN 0.645 nan 8.240 nan 0.000 0.529 269 E N 0.295 120.473 120.200 -0.038 0.000 2.208 269 E HA -0.214 4.136 4.350 0.000 0.000 0.202 269 E C 1.348 177.937 176.600 -0.018 0.000 1.014 269 E CA 1.657 58.042 56.400 -0.024 0.000 0.819 269 E CB -0.037 29.649 29.700 -0.023 0.000 0.735 269 E HN 0.674 nan 8.360 nan 0.000 0.469 270 E N 0.141 120.328 120.200 -0.022 0.000 2.445 270 E HA -0.014 4.336 4.350 0.000 0.000 0.189 270 E C -0.455 176.138 176.600 -0.012 0.000 1.069 270 E CA 0.126 56.517 56.400 -0.015 0.000 0.871 270 E CB 0.232 29.922 29.700 -0.015 0.000 0.991 270 E HN 0.149 nan 8.360 nan 0.000 0.481 271 D N 0.405 120.798 120.400 -0.012 0.000 2.981 271 D HA -0.146 4.494 4.640 0.000 0.000 0.223 271 D C -0.467 175.829 176.300 -0.007 0.000 1.151 271 D CA 0.764 54.760 54.000 -0.007 0.000 0.827 271 D CB -0.637 40.159 40.800 -0.006 0.000 1.101 271 D HN 0.264 nan 8.370 nan 0.000 0.426 272 E N -0.010 120.184 120.200 -0.009 0.000 2.248 272 E HA 0.511 4.861 4.350 0.000 0.000 0.272 272 E C 0.785 177.399 176.600 0.024 0.000 1.008 272 E CA -0.717 55.681 56.400 -0.003 0.000 0.856 272 E CB 1.399 31.089 29.700 -0.017 0.000 1.120 272 E HN 0.208 nan 8.360 nan 0.000 0.397 273 I N 2.152 122.746 120.570 0.040 0.000 2.371 273 I HA 0.008 4.178 4.170 0.000 0.000 0.290 273 I C 0.501 176.736 176.117 0.196 0.000 1.028 273 I CA -0.049 61.300 61.300 0.082 0.000 1.345 273 I CB 0.426 38.423 38.000 -0.004 0.000 1.407 273 I HN 0.222 nan 8.210 nan 0.000 0.501 274 H N 8.407 127.523 119.070 0.076 0.000 2.581 274 H HA 0.346 4.902 4.556 0.000 0.000 0.308 274 H C -1.639 173.747 175.328 0.097 0.000 1.040 274 H CA -0.406 55.660 56.048 0.030 0.000 1.231 274 H CB 0.802 30.540 29.762 -0.040 0.000 1.396 274 H HN 0.588 nan 8.280 nan 0.000 0.467 275 Y N 0.792 120.876 120.300 -0.359 0.000 2.655 275 Y HA 0.378 4.928 4.550 0.000 0.000 0.336 275 Y C -0.923 174.867 175.900 -0.185 0.000 1.154 275 Y CA -1.363 56.604 58.100 -0.221 0.000 1.055 275 Y CB 0.598 38.949 38.460 -0.181 0.000 1.295 275 Y HN 0.250 nan 8.280 nan 0.000 0.465 276 T N 2.667 117.218 114.554 -0.005 0.000 2.737 276 T HA 0.165 4.515 4.350 0.000 0.000 0.296 276 T C 0.482 175.219 174.700 0.062 0.000 0.922 276 T CA -0.189 61.885 62.100 -0.044 0.000 1.079 276 T CB 0.741 69.665 68.868 0.094 0.000 0.892 276 T HN 0.745 nan 8.240 nan 0.000 0.514 277 Q N 2.147 121.849 119.800 -0.163 0.000 2.259 277 Q HA 0.136 4.476 4.340 0.000 0.000 0.201 277 Q C -0.009 176.201 176.000 0.350 0.000 0.938 277 Q CA 0.614 56.444 55.803 0.045 0.000 0.872 277 Q CB 0.423 29.098 28.738 -0.105 0.000 0.971 277 Q HN 0.880 nan 8.270 nan 0.000 0.494 278 Y N -2.674 117.714 120.300 0.147 0.000 2.638 278 Y HA 0.615 5.165 4.550 0.000 0.000 0.335 278 Y C -1.441 174.512 175.900 0.088 0.000 1.155 278 Y CA -1.241 56.969 58.100 0.184 0.000 1.046 278 Y CB 1.287 39.873 38.460 0.211 0.000 1.303 278 Y HN -0.327 nan 8.280 nan 0.000 0.460 279 T N 2.583 117.290 114.554 0.255 0.000 2.879 279 T HA 0.634 4.984 4.350 0.000 0.000 0.290 279 T C -1.067 173.895 174.700 0.436 0.000 0.993 279 T CA -0.734 61.437 62.100 0.119 0.000 0.975 279 T CB 1.117 69.894 68.868 -0.151 0.000 0.981 279 T HN 0.891 nan 8.240 nan 0.000 0.439 280 S N 1.437 117.381 115.700 0.407 0.000 2.599 280 S HA 0.903 5.373 4.470 0.000 0.000 0.294 280 S C -0.916 173.674 174.600 -0.015 0.000 1.094 280 S CA -0.823 57.567 58.200 0.317 0.000 0.931 280 S CB 1.721 65.070 63.200 0.248 0.000 1.093 280 S HN 0.471 nan 8.310 nan 0.000 0.488 281 V N 2.080 121.907 119.914 -0.145 0.000 2.623 281 V HA 0.479 4.599 4.120 0.000 0.000 0.304 281 V C -0.834 175.158 176.094 -0.169 0.000 1.054 281 V CA -0.512 61.631 62.300 -0.262 0.000 0.882 281 V CB 1.596 33.111 31.823 -0.515 0.000 1.002 281 V HN 0.979 nan 8.190 nan 0.000 0.424 282 M N 4.330 123.834 119.600 -0.160 0.000 2.227 282 M HA 0.443 4.923 4.480 0.000 0.000 0.335 282 M C -0.555 175.757 176.300 0.020 0.000 1.053 282 M CA -0.199 55.050 55.300 -0.085 0.000 0.973 282 M CB 1.733 34.278 32.600 -0.092 0.000 1.623 282 M HN 0.715 nan 8.290 nan 0.000 0.434 283 C N 4.799 124.164 119.300 0.108 0.000 2.325 283 C HA 0.280 4.740 4.460 0.000 0.000 0.347 283 C C 1.466 176.510 174.990 0.089 0.000 1.263 283 C CA -0.537 58.543 59.018 0.103 0.000 1.806 283 C CB -0.386 27.457 27.740 0.172 0.000 2.405 283 C HN 0.935 nan 8.230 nan 0.000 0.537 284 N N 2.742 121.493 118.700 0.084 0.000 2.104 284 N HA -0.140 4.600 4.740 0.000 0.000 0.190 284 N C 1.107 176.677 175.510 0.100 0.000 1.024 284 N CA 1.648 54.743 53.050 0.076 0.000 0.853 284 N CB 0.149 38.678 38.487 0.070 0.000 1.008 284 N HN 0.762 nan 8.380 nan 0.000 0.424 285 E N -0.445 119.824 120.200 0.115 0.000 2.170 285 E HA -0.038 4.312 4.350 0.000 0.000 0.191 285 E C 1.849 178.538 176.600 0.149 0.000 0.981 285 E CA 0.994 57.461 56.400 0.111 0.000 0.830 285 E CB -0.081 29.669 29.700 0.084 0.000 0.775 285 E HN 0.482 nan 8.360 nan 0.000 0.470 286 T N -3.886 110.769 114.554 0.168 0.000 3.054 286 T HA 0.309 4.659 4.350 0.000 0.000 0.255 286 T C 1.513 176.390 174.700 0.295 0.000 1.035 286 T CA 0.212 62.444 62.100 0.220 0.000 0.941 286 T CB 0.472 69.432 68.868 0.153 0.000 1.026 286 T HN 0.194 nan 8.240 nan 0.000 0.533 287 G N 2.056 110.969 108.800 0.188 0.000 2.179 287 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 287 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 287 G C -0.241 174.597 174.900 -0.103 0.000 1.010 287 G CA -0.156 44.923 45.100 -0.035 0.000 0.736 287 G HN 0.599 nan 8.290 nan 0.000 0.513 288 N N -0.327 118.351 118.700 -0.036 0.000 2.455 288 N HA 0.459 5.199 4.740 0.000 0.000 0.280 288 N C -0.766 174.651 175.510 -0.156 0.000 1.055 288 N CA -0.253 52.683 53.050 -0.190 0.000 0.961 288 N CB 1.037 39.377 38.487 -0.245 0.000 1.121 288 N HN 0.328 nan 8.380 nan 0.000 0.476 289 Y N 3.014 123.110 120.300 -0.340 0.000 2.356 289 Y HA 0.322 4.872 4.550 0.000 0.000 0.334 289 Y C -1.146 174.697 175.900 -0.095 0.000 0.958 289 Y CA -0.775 57.255 58.100 -0.117 0.000 1.196 289 Y CB 0.338 38.752 38.460 -0.078 0.000 1.137 289 Y HN 0.430 nan 8.280 nan 0.000 0.485 290 Y N 6.582 126.890 120.300 0.012 0.000 2.420 290 Y HA 0.597 5.147 4.550 0.000 0.000 0.334 290 Y C -0.571 175.596 175.900 0.445 0.000 1.094 290 Y CA -0.951 57.288 58.100 0.233 0.000 1.126 290 Y CB 1.280 39.842 38.460 0.171 0.000 1.217 290 Y HN 0.534 nan 8.280 nan 0.000 0.462 291 F N -0.834 119.388 119.950 0.453 0.000 2.779 291 F HA 0.656 5.183 4.527 0.000 0.000 0.316 291 F C -1.387 174.542 175.800 0.215 0.000 1.164 291 F CA -1.259 56.972 58.000 0.386 0.000 0.924 291 F CB 1.490 40.698 39.000 0.347 0.000 1.348 291 F HN 0.601 nan 8.300 nan 0.000 0.467 292 H N -1.185 117.988 119.070 0.172 0.000 2.977 292 H HA 0.605 5.161 4.556 0.000 0.000 0.350 292 H C -1.593 173.922 175.328 0.313 0.000 1.238 292 H CA -0.702 55.315 56.048 -0.052 0.000 1.124 292 H CB 2.341 31.883 29.762 -0.368 0.000 1.866 292 H HN 1.004 nan 8.280 nan 0.000 0.550 293 H N -0.789 118.527 119.070 0.410 0.000 2.906 293 H HA 0.107 4.663 4.556 0.000 0.000 0.337 293 H C -0.096 175.454 175.328 0.371 0.000 1.257 293 H CA -0.927 55.376 56.048 0.424 0.000 1.192 293 H CB 1.227 31.239 29.762 0.417 0.000 1.912 293 H HN 0.683 nan 8.280 nan 0.000 0.573 294 Y N 0.756 121.293 120.300 0.396 0.000 2.151 294 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 294 Y C 1.173 177.166 175.900 0.155 0.000 1.166 294 Y CA 2.314 60.581 58.100 0.278 0.000 1.163 294 Y CB 0.025 38.709 38.460 0.373 0.000 0.974 294 Y HN 0.582 nan 8.280 nan 0.000 0.511 295 D N -0.362 120.280 120.400 0.403 0.000 2.328 295 D HA 0.039 4.679 4.640 0.000 0.000 0.221 295 D C -0.452 175.821 176.300 -0.045 0.000 1.072 295 D CA 0.416 54.554 54.000 0.231 0.000 0.850 295 D CB -0.142 40.879 40.800 0.369 0.000 0.922 295 D HN 0.201 nan 8.370 nan 0.000 0.516 296 N N 0.300 118.792 118.700 -0.347 0.000 2.752 296 N HA 0.091 4.831 4.740 0.000 0.000 0.268 296 N C 0.325 175.612 175.510 -0.372 0.000 1.190 296 N CA -0.314 52.513 53.050 -0.371 0.000 0.897 296 N CB 1.054 39.284 38.487 -0.428 0.000 1.515 296 N HN -0.290 nan 8.380 nan 0.000 0.567 297 R N 0.984 121.305 120.500 -0.300 0.000 2.119 297 R HA 0.004 4.344 4.340 0.000 0.000 0.222 297 R C 0.401 176.486 176.300 -0.358 0.000 1.088 297 R CA 0.488 56.350 56.100 -0.397 0.000 0.984 297 R CB 0.179 30.292 30.300 -0.311 0.000 0.884 297 R HN 0.601 nan 8.270 nan 0.000 0.447 298 Q N 1.590 121.246 119.800 -0.239 0.000 2.330 298 Q HA 0.041 4.381 4.340 0.000 0.000 0.279 298 Q C -0.527 175.353 176.000 -0.200 0.000 1.024 298 Q CA 0.013 55.703 55.803 -0.187 0.000 0.900 298 Q CB 0.615 29.280 28.738 -0.122 0.000 1.221 298 Q HN 0.137 nan 8.270 nan 0.000 0.396 299 I N 3.889 124.364 120.570 -0.157 0.000 2.648 299 I HA -0.059 4.111 4.170 0.000 0.000 0.284 299 I C 0.306 176.355 176.117 -0.114 0.000 1.153 299 I CA 0.510 61.751 61.300 -0.098 0.000 1.426 299 I CB 0.547 38.595 38.000 0.080 0.000 1.381 299 I HN 0.612 nan 8.210 nan 0.000 0.571 300 Q N 6.342 125.980 119.800 -0.270 0.000 2.345 300 Q HA 0.532 4.873 4.340 0.000 0.000 0.268 300 Q C -0.774 175.135 176.000 -0.152 0.000 1.054 300 Q CA -0.954 54.650 55.803 -0.333 0.000 0.835 300 Q CB 3.034 31.302 28.738 -0.783 0.000 1.339 300 Q HN 0.446 nan 8.270 nan 0.000 0.447 301 K N 1.289 121.653 120.400 -0.060 0.000 2.468 301 K HA 0.561 4.881 4.320 0.000 0.000 0.252 301 K C -1.697 174.823 176.600 -0.134 0.000 0.932 301 K CA -0.577 55.649 56.287 -0.102 0.000 0.794 301 K CB 1.909 34.282 32.500 -0.213 0.000 1.241 301 K HN 0.399 nan 8.250 nan 0.000 0.428 302 V N 3.861 123.663 119.914 -0.187 0.000 2.448 302 V HA 0.301 4.421 4.120 0.000 0.000 0.295 302 V C -0.592 175.247 176.094 -0.426 0.000 1.025 302 V CA -1.034 61.029 62.300 -0.395 0.000 0.859 302 V CB 1.620 33.118 31.823 -0.542 0.000 0.988 302 V HN 0.759 nan 8.190 nan 0.000 0.431 303 N N 4.097 122.487 118.700 -0.517 0.000 2.437 303 N HA 0.141 4.881 4.740 0.000 0.000 0.243 303 N C 0.897 176.132 175.510 -0.458 0.000 1.041 303 N CA -0.446 52.272 53.050 -0.554 0.000 0.940 303 N CB 2.167 39.990 38.487 -1.106 0.000 1.133 303 N HN 0.610 nan 8.380 nan 0.000 0.506 304 L N 2.896 123.860 121.223 -0.432 0.000 2.043 304 L HA -0.110 4.230 4.340 0.000 0.000 0.212 304 L C 1.127 177.741 176.870 -0.426 0.000 1.075 304 L CA 1.972 56.513 54.840 -0.497 0.000 0.752 304 L CB -0.441 41.184 42.059 -0.725 0.000 0.891 304 L HN 0.393 nan 8.230 nan 0.000 0.432 305 F N -1.244 118.683 119.950 -0.039 0.000 2.780 305 F HA 0.035 4.562 4.527 0.000 0.000 0.299 305 F C 2.223 178.120 175.800 0.163 0.000 1.146 305 F CA 0.621 58.657 58.000 0.058 0.000 1.428 305 F CB -0.747 38.293 39.000 0.066 0.000 1.115 305 F HN 0.308 nan 8.300 nan 0.000 0.583 306 H N -1.152 117.980 119.070 0.102 0.000 2.548 306 H HA 0.045 4.601 4.556 0.000 0.000 0.268 306 H C 0.574 175.948 175.328 0.077 0.000 0.975 306 H CA -0.079 56.017 56.048 0.080 0.000 1.195 306 H CB 0.429 30.213 29.762 0.037 0.000 1.397 306 H HN 0.062 nan 8.280 nan 0.000 0.572 307 E N 1.150 121.464 120.200 0.189 0.000 2.280 307 E HA 0.017 4.367 4.350 0.000 0.000 0.264 307 E C -0.375 176.293 176.600 0.113 0.000 1.064 307 E CA -0.445 56.042 56.400 0.144 0.000 0.900 307 E CB 0.974 30.755 29.700 0.135 0.000 1.123 307 E HN 0.156 nan 8.360 nan 0.000 0.418 308 D N 1.727 122.178 120.400 0.084 0.000 2.344 308 D HA 0.021 4.661 4.640 0.000 0.000 0.253 308 D C 0.802 177.130 176.300 0.047 0.000 1.255 308 D CA 0.032 54.070 54.000 0.064 0.000 0.894 308 D CB 0.210 41.036 40.800 0.044 0.000 1.067 308 D HN 0.309 nan 8.370 nan 0.000 0.492 309 L N 2.562 123.822 121.223 0.061 0.000 2.551 309 L HA -0.034 4.306 4.340 0.000 0.000 0.228 309 L C 0.991 177.874 176.870 0.021 0.000 1.153 309 L CA 0.548 55.412 54.840 0.040 0.000 0.851 309 L CB 0.035 42.145 42.059 0.085 0.000 0.959 309 L HN 0.315 nan 8.230 nan 0.000 0.451 310 D N -1.019 119.397 120.400 0.026 0.000 2.349 310 D HA 0.012 4.653 4.640 0.000 0.000 0.214 310 D C 0.733 177.038 176.300 0.009 0.000 1.063 310 D CA 0.044 54.055 54.000 0.018 0.000 0.847 310 D CB -0.029 40.785 40.800 0.023 0.000 0.933 310 D HN 0.189 nan 8.370 nan 0.000 0.513 311 C N 1.625 120.925 119.300 0.000 0.000 2.250 311 C HA -0.173 4.287 4.460 0.000 0.000 0.389 311 C C 2.056 177.044 174.990 -0.003 0.000 1.488 311 C CA -0.381 58.631 59.018 -0.010 0.000 1.514 311 C CB -0.284 27.437 27.740 -0.031 0.000 2.546 311 C HN 0.207 nan 8.230 nan 0.000 0.579 312 L N 3.801 125.030 121.223 0.011 0.000 2.201 312 L HA 0.065 4.406 4.340 0.000 0.000 0.212 312 L C 1.375 178.304 176.870 0.097 0.000 1.105 312 L CA 1.697 56.567 54.840 0.049 0.000 0.775 312 L CB -1.096 40.983 42.059 0.033 0.000 0.913 312 L HN 0.898 nan 8.230 nan 0.000 0.440 313 E N -2.199 118.004 120.200 0.004 0.000 2.429 313 E HA 0.462 4.812 4.350 0.000 0.000 0.276 313 E C -2.733 173.733 176.600 -0.224 0.000 0.953 313 E CA -2.389 53.975 56.400 -0.060 0.000 0.787 313 E CB 1.164 30.865 29.700 0.002 0.000 1.307 313 E HN -0.228 nan 8.360 nan 0.000 0.458 314 P HA 0.033 nan 4.420 nan 0.000 0.268 314 P C -1.153 176.027 177.300 -0.199 0.000 1.208 314 P CA -0.042 62.881 63.100 -0.295 0.000 0.777 314 P CB 0.401 31.956 31.700 -0.242 0.000 0.875 315 K N 1.355 121.630 120.400 -0.208 0.000 2.471 315 K HA 0.461 4.781 4.320 0.000 0.000 0.252 315 K C -1.520 174.801 176.600 -0.465 0.000 0.938 315 K CA -0.768 55.321 56.287 -0.330 0.000 0.796 315 K CB 1.295 33.583 32.500 -0.353 0.000 1.161 315 K HN 0.087 nan 8.250 nan 0.000 0.425 316 V N 4.928 124.560 119.914 -0.469 0.000 2.481 316 V HA 0.434 4.554 4.120 0.000 0.000 0.286 316 V C -0.817 174.933 176.094 -0.574 0.000 1.042 316 V CA -0.488 61.582 62.300 -0.383 0.000 0.928 316 V CB 0.798 32.489 31.823 -0.220 0.000 0.986 316 V HN 0.601 nan 8.190 nan 0.000 0.462 317 F N 3.000 122.912 119.950 -0.064 0.000 2.359 317 F HA 0.403 4.930 4.527 0.000 0.000 0.369 317 F C 0.779 176.578 175.800 -0.002 0.000 1.084 317 F CA -0.500 57.487 58.000 -0.020 0.000 1.096 317 F CB 1.424 40.418 39.000 -0.009 0.000 1.335 317 F HN 0.496 nan 8.300 nan 0.000 0.457 318 S N 1.827 117.590 115.700 0.105 0.000 2.565 318 S HA 0.765 5.235 4.470 0.000 0.000 0.274 318 S C 0.146 174.845 174.600 0.165 0.000 1.309 318 S CA -0.923 57.328 58.200 0.085 0.000 1.043 318 S CB 1.465 64.678 63.200 0.021 0.000 0.939 318 S HN 0.713 nan 8.310 nan 0.000 0.504 319 A N 3.083 126.021 122.820 0.196 0.000 2.425 319 A HA 0.347 4.667 4.320 0.000 0.000 0.249 319 A C 0.649 178.352 177.584 0.199 0.000 1.084 319 A CA -0.543 51.671 52.037 0.295 0.000 0.781 319 A CB 0.106 19.348 19.000 0.403 0.000 1.019 319 A HN 0.772 nan 8.150 nan 0.000 0.490 320 K N 1.852 122.370 120.400 0.196 0.000 2.419 320 K HA 0.166 4.486 4.320 0.000 0.000 0.282 320 K C 1.090 177.859 176.600 0.280 0.000 1.056 320 K CA 0.706 57.093 56.287 0.167 0.000 1.035 320 K CB 0.610 33.175 32.500 0.108 0.000 0.921 320 K HN 0.727 nan 8.250 nan 0.000 0.472 321 A N 5.278 128.227 122.820 0.215 0.000 1.970 321 A HA -0.034 4.286 4.320 0.000 0.000 0.216 321 A C 0.428 178.201 177.584 0.314 0.000 1.170 321 A CA 0.857 53.052 52.037 0.264 0.000 0.645 321 A CB 0.050 19.121 19.000 0.118 0.000 0.816 321 A HN 0.736 nan 8.150 nan 0.000 0.447 322 E N 0.454 120.759 120.200 0.175 0.000 2.250 322 E HA 0.309 4.659 4.350 0.000 0.000 0.269 322 E C -0.861 175.777 176.600 0.064 0.000 1.018 322 E CA -0.876 55.593 56.400 0.114 0.000 0.873 322 E CB 0.542 30.284 29.700 0.071 0.000 1.134 322 E HN 0.132 nan 8.360 nan 0.000 0.403 323 E N 1.235 121.452 120.200 0.029 0.000 2.606 323 E HA -0.059 4.291 4.350 0.000 0.000 0.248 323 E C -0.604 175.990 176.600 -0.010 0.000 1.005 323 E CA 0.225 56.615 56.400 -0.017 0.000 0.946 323 E CB 0.128 29.817 29.700 -0.018 0.000 0.928 323 E HN 0.385 nan 8.360 nan 0.000 0.494 324 S N 5.610 121.294 115.700 -0.026 0.000 2.411 324 S HA 0.296 4.767 4.470 0.000 0.000 0.304 324 S C -0.011 174.587 174.600 -0.003 0.000 1.098 324 S CA -0.714 57.481 58.200 -0.008 0.000 1.068 324 S CB -0.300 62.891 63.200 -0.014 0.000 1.032 324 S HN 0.457 nan 8.310 nan 0.000 0.511 325 I N 5.741 126.318 120.570 0.011 0.000 2.315 325 I HA 0.220 4.390 4.170 0.000 0.000 0.291 325 I C 0.716 176.867 176.117 0.057 0.000 1.006 325 I CA -0.601 60.710 61.300 0.018 0.000 1.265 325 I CB 0.862 38.859 38.000 -0.004 0.000 1.387 325 I HN 0.649 nan 8.210 nan 0.000 0.475 326 H N 7.583 126.637 119.070 -0.027 0.000 2.652 326 H HA 0.261 4.817 4.556 0.000 0.000 0.298 326 H C -0.705 174.614 175.328 -0.016 0.000 1.076 326 H CA -0.472 55.564 56.048 -0.020 0.000 1.360 326 H CB 0.795 30.544 29.762 -0.021 0.000 1.421 326 H HN 0.591 nan 8.280 nan 0.000 0.464 327 E N 5.991 125.921 120.200 -0.451 0.000 2.167 327 E HA 0.068 4.418 4.350 0.000 0.000 0.284 327 E C 0.721 177.062 176.600 -0.433 0.000 1.016 327 E CA -0.410 55.799 56.400 -0.319 0.000 0.817 327 E CB 1.723 31.323 29.700 -0.168 0.000 1.080 327 E HN 0.703 nan 8.360 nan 0.000 0.397 328 L N 2.763 123.818 121.223 -0.279 0.000 2.446 328 L HA -0.004 4.336 4.340 0.000 0.000 0.219 328 L C 0.745 177.545 176.870 -0.117 0.000 1.116 328 L CA 0.318 55.038 54.840 -0.201 0.000 0.844 328 L CB -0.258 41.741 42.059 -0.100 0.000 0.970 328 L HN 0.515 nan 8.230 nan 0.000 0.457 329 N N 0.000 118.639 118.700 -0.102 0.000 1.763 329 N HA 0.000 4.740 4.740 0.000 0.000 0.220 329 N CA 0.000 53.012 53.050 -0.063 0.000 0.885 329 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 329 N HN 0.000 nan 8.380 nan 0.000 0.667