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 2ws9_1_3 DATA FIRST_RESID 1 DATA SEQUENCE APIRVVSVPE SDSFMSSVPD NSTPLYPKVV VPPRQVPGRF TNFIDVAKQT DATA SEQUENCE YSFCSISGKP YFEVTNTSGD EPLFQMDVSL SAAELHGTYV ASLSSFFAQY DATA SEQUENCE RGSLNFNFIF TGAAATKAKF LVAFVPPHSA APKTRDEAMA CIHAVWDVGL DATA SEQUENCE NSAFSFNVPY SSPADFMAVY SAEATVVNVS GWLQVYALTA LTSTDIAVNS DATA SEQUENCE KGRVLVAVSA GPDFSLRHPV DLPDKQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 P HA 0.515 nan 4.420 nan 0.000 0.276 2 P C -0.529 176.771 177.300 0.001 0.000 1.235 2 P CA 0.208 63.308 63.100 0.001 0.000 0.772 2 P CB 0.576 32.276 31.700 0.001 0.000 0.871 3 I N 3.259 123.830 120.570 0.001 0.000 2.533 3 I HA 0.087 4.257 4.170 -0.000 0.000 0.284 3 I C 1.233 177.350 176.117 0.001 0.000 1.109 3 I CA -0.337 60.964 61.300 0.001 0.000 1.412 3 I CB 0.266 38.266 38.000 0.001 0.000 1.396 3 I HN 0.180 nan 8.210 nan 0.000 0.543 4 R N 5.105 125.606 120.500 0.001 0.000 2.351 4 R HA 0.361 4.701 4.340 -0.000 0.000 0.318 4 R C -0.707 175.594 176.300 0.001 0.000 1.055 4 R CA -0.164 55.937 56.100 0.001 0.000 0.968 4 R CB 0.841 31.141 30.300 0.000 0.000 0.974 4 R HN 0.387 nan 8.270 nan 0.000 0.439 5 V N 4.308 124.222 119.914 0.001 0.000 2.735 5 V HA 0.359 4.479 4.120 -0.000 0.000 0.310 5 V C -0.984 175.111 176.094 0.001 0.000 1.061 5 V CA -0.800 61.501 62.300 0.001 0.000 0.913 5 V CB 2.460 34.284 31.823 0.002 0.000 1.005 5 V HN 0.454 nan 8.190 nan 0.000 0.428 6 V N 5.389 125.303 119.914 0.001 0.000 2.409 6 V HA 0.543 4.663 4.120 -0.000 0.000 0.291 6 V C 0.150 176.245 176.094 0.001 0.000 1.020 6 V CA -0.098 62.203 62.300 0.001 0.000 0.848 6 V CB 2.055 33.878 31.823 0.000 0.000 0.990 6 V HN 0.952 nan 8.190 nan 0.000 0.430 7 S N 5.739 121.441 115.700 0.002 0.000 2.455 7 S HA 0.367 4.837 4.470 -0.000 0.000 0.278 7 S C -0.064 174.537 174.600 0.002 0.000 1.216 7 S CA -0.304 57.897 58.200 0.003 0.000 1.055 7 S CB 0.695 63.897 63.200 0.004 0.000 0.939 7 S HN 0.736 nan 8.310 nan 0.000 0.494 8 V N 8.494 128.409 119.914 0.002 0.000 2.901 8 V HA 0.092 4.212 4.120 -0.000 0.000 0.307 8 V C -0.886 175.209 176.094 0.002 0.000 1.084 8 V CA -0.969 61.331 62.300 0.001 0.000 1.184 8 V CB 0.895 32.718 31.823 -0.001 0.000 0.941 8 V HN 0.810 nan 8.190 nan 0.000 0.493 9 P HA -0.151 nan 4.420 nan 0.000 0.218 9 P C 0.922 178.224 177.300 0.003 0.000 1.149 9 P CA 1.013 64.114 63.100 0.002 0.000 0.817 9 P CB 0.098 31.798 31.700 0.001 0.000 0.785 10 E N -0.053 120.148 120.200 0.002 0.000 2.438 10 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 10 E C 1.263 177.867 176.600 0.008 0.000 1.110 10 E CA 0.039 56.441 56.400 0.003 0.000 0.893 10 E CB -0.416 29.282 29.700 -0.003 0.000 0.990 10 E HN 0.054 nan 8.360 nan 0.000 0.490 11 S N 2.001 117.707 115.700 0.009 0.000 2.521 11 S HA -0.228 4.242 4.470 -0.000 0.000 0.246 11 S C 0.781 175.393 174.600 0.021 0.000 1.059 11 S CA 2.063 60.271 58.200 0.013 0.000 1.302 11 S CB -0.426 62.781 63.200 0.011 0.000 1.216 11 S HN 0.410 nan 8.310 nan 0.000 0.421 12 D N 1.131 121.545 120.400 0.024 0.000 2.346 12 D HA 0.125 4.765 4.640 -0.000 0.000 0.248 12 D C 0.561 176.894 176.300 0.055 0.000 1.173 12 D CA 0.042 54.062 54.000 0.034 0.000 0.878 12 D CB -0.053 40.763 40.800 0.027 0.000 0.919 12 D HN 0.363 nan 8.370 nan 0.000 0.513 13 S N -0.766 114.968 115.700 0.057 0.000 2.608 13 S HA 0.069 4.539 4.470 -0.000 0.000 0.261 13 S C 0.843 175.533 174.600 0.149 0.000 1.314 13 S CA -0.808 57.444 58.200 0.086 0.000 0.992 13 S CB 0.907 64.137 63.200 0.050 0.000 0.935 13 S HN 0.105 nan 8.310 nan 0.000 0.564 14 F N 2.141 122.088 119.950 -0.005 0.000 2.123 14 F HA 0.256 4.783 4.527 -0.000 0.000 0.289 14 F C 1.102 176.898 175.800 -0.006 0.000 1.099 14 F CA 0.583 58.580 58.000 -0.005 0.000 1.234 14 F CB -0.742 38.254 39.000 -0.006 0.000 1.034 14 F HN 0.776 nan 8.300 nan 0.000 0.479 15 M N 1.265 120.623 119.600 -0.404 0.000 3.988 15 M HA -0.215 4.265 4.480 -0.000 0.000 0.157 15 M C 0.984 176.807 176.300 -0.795 0.000 1.524 15 M CA 0.675 55.699 55.300 -0.460 0.000 1.079 15 M CB -2.113 30.352 32.600 -0.226 0.000 1.342 15 M HN 0.355 nan 8.290 nan 0.000 0.256 16 S N 1.721 116.927 115.700 -0.823 0.000 2.383 16 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 16 S C 1.329 175.743 174.600 -0.309 0.000 1.030 16 S CA 1.469 59.265 58.200 -0.673 0.000 1.002 16 S CB -0.150 62.880 63.200 -0.283 0.000 0.829 16 S HN 1.192 nan 8.310 nan 0.000 0.467 17 S N 1.547 117.117 115.700 -0.216 0.000 2.561 17 S HA 0.463 4.933 4.470 -0.000 0.000 0.245 17 S C 0.190 174.728 174.600 -0.104 0.000 1.001 17 S CA -0.378 57.750 58.200 -0.120 0.000 1.002 17 S CB -0.349 62.803 63.200 -0.081 0.000 0.805 17 S HN 0.466 nan 8.310 nan 0.000 0.458 18 V N 0.336 120.172 119.914 -0.131 0.000 2.720 18 V HA 0.167 4.287 4.120 -0.000 0.000 0.307 18 V C -2.229 173.834 176.094 -0.052 0.000 1.071 18 V CA -1.167 61.080 62.300 -0.088 0.000 1.199 18 V CB -0.779 30.995 31.823 -0.082 0.000 0.900 18 V HN 0.220 nan 8.190 nan 0.000 0.494 19 P HA 0.379 nan 4.420 nan 0.000 0.218 19 P C -0.792 176.499 177.300 -0.015 0.000 1.793 19 P CA 0.468 63.555 63.100 -0.022 0.000 0.941 19 P CB -0.051 31.638 31.700 -0.018 0.000 1.919 20 D N 0.198 120.590 120.400 -0.014 0.000 2.623 20 D HA 0.201 4.841 4.640 -0.000 0.000 0.241 20 D C -0.999 175.302 176.300 0.002 0.000 1.241 20 D CA -0.625 53.372 54.000 -0.005 0.000 0.788 20 D CB 1.101 41.898 40.800 -0.006 0.000 1.413 20 D HN -0.056 nan 8.370 nan 0.000 0.429 21 N N 0.059 118.763 118.700 0.007 0.000 2.476 21 N HA 0.567 5.307 4.740 -0.000 0.000 0.275 21 N C -0.506 175.016 175.510 0.021 0.000 1.190 21 N CA -0.522 52.537 53.050 0.015 0.000 0.977 21 N CB 0.895 39.390 38.487 0.013 0.000 1.200 21 N HN 0.137 nan 8.380 nan 0.000 0.515 22 S N -1.035 114.682 115.700 0.029 0.000 2.655 22 S HA 0.317 4.787 4.470 -0.000 0.000 0.265 22 S C 0.146 174.763 174.600 0.028 0.000 1.240 22 S CA -0.765 57.455 58.200 0.034 0.000 0.986 22 S CB 0.510 63.735 63.200 0.042 0.000 0.985 22 S HN 0.750 nan 8.310 nan 0.000 0.562 23 T N 3.136 117.707 114.554 0.028 0.000 2.851 23 T HA 0.334 4.684 4.350 -0.000 0.000 0.298 23 T C -2.381 172.337 174.700 0.030 0.000 0.977 23 T CA -1.506 60.609 62.100 0.025 0.000 1.126 23 T CB -0.066 68.816 68.868 0.023 0.000 0.916 23 T HN 0.342 nan 8.240 nan 0.000 0.529 24 P HA 0.307 nan 4.420 nan 0.000 0.286 24 P C -0.029 177.303 177.300 0.052 0.000 1.269 24 P CA -0.497 62.629 63.100 0.043 0.000 0.787 24 P CB 1.144 32.866 31.700 0.036 0.000 0.920 25 L N 1.547 122.818 121.223 0.079 0.000 2.858 25 L HA 0.241 4.581 4.340 -0.000 0.000 0.251 25 L C 0.030 177.012 176.870 0.187 0.000 1.149 25 L CA 0.153 55.054 54.840 0.100 0.000 0.955 25 L CB 0.161 42.271 42.059 0.086 0.000 1.289 25 L HN 0.372 nan 8.230 nan 0.000 0.542 26 Y N 1.669 121.970 120.300 0.001 0.000 2.535 26 Y HA 0.400 4.950 4.550 0.000 0.000 0.351 26 Y C -2.223 173.676 175.900 -0.001 0.000 1.050 26 Y CA -2.330 55.770 58.100 -0.000 0.000 1.168 26 Y CB 0.369 38.829 38.460 -0.000 0.000 1.116 26 Y HN -0.008 nan 8.280 nan 0.000 0.654 27 P HA 0.226 nan 4.420 nan 0.000 0.275 27 P C -0.641 176.597 177.300 -0.105 0.000 1.270 27 P CA -0.232 62.833 63.100 -0.058 0.000 0.791 27 P CB 0.542 32.206 31.700 -0.058 0.000 1.089 28 K N -2.106 118.259 120.400 -0.058 0.000 3.071 28 K HA -0.123 4.197 4.320 -0.000 0.000 0.262 28 K C -0.274 176.300 176.600 -0.044 0.000 0.977 28 K CA 0.384 56.639 56.287 -0.053 0.000 0.721 28 K CB -2.226 30.234 32.500 -0.067 0.000 1.293 28 K HN 0.348 nan 8.250 nan 0.000 0.475 29 V N -1.795 118.111 119.914 -0.013 0.000 2.348 29 V HA 0.410 4.530 4.120 -0.000 0.000 0.270 29 V C 0.556 176.657 176.094 0.012 0.000 1.037 29 V CA -0.968 61.339 62.300 0.011 0.000 0.872 29 V CB 1.624 33.486 31.823 0.065 0.000 1.002 29 V HN 0.015 nan 8.190 nan 0.000 0.464 30 V N 5.836 125.752 119.914 0.004 0.000 2.432 30 V HA 0.279 4.399 4.120 -0.000 0.000 0.275 30 V C 0.476 176.575 176.094 0.008 0.000 1.043 30 V CA -0.258 62.044 62.300 0.003 0.000 0.925 30 V CB 1.557 33.379 31.823 -0.002 0.000 0.985 30 V HN 0.775 nan 8.190 nan 0.000 0.466 31 V N 8.315 128.234 119.914 0.008 0.000 2.546 31 V HA 0.321 4.441 4.120 -0.000 0.000 0.284 31 V C -1.424 174.672 176.094 0.003 0.000 1.050 31 V CA -1.266 61.038 62.300 0.008 0.000 0.981 31 V CB 1.746 33.572 31.823 0.006 0.000 0.990 31 V HN 0.872 nan 8.190 nan 0.000 0.474 32 P HA 0.220 nan 4.420 nan 0.000 0.269 32 P C -2.610 174.688 177.300 -0.002 0.000 1.209 32 P CA -1.078 62.023 63.100 0.001 0.000 0.776 32 P CB -0.157 31.545 31.700 0.002 0.000 0.876 33 P HA 0.055 nan 4.420 nan 0.000 0.263 33 P C -0.127 177.169 177.300 -0.006 0.000 1.195 33 P CA 0.190 63.286 63.100 -0.006 0.000 0.762 33 P CB 0.438 32.135 31.700 -0.005 0.000 0.799 34 R N 2.864 123.359 120.500 -0.009 0.000 2.346 34 R HA 0.253 4.593 4.340 -0.000 0.000 0.309 34 R C 0.382 176.675 176.300 -0.012 0.000 1.119 34 R CA -0.673 55.421 56.100 -0.011 0.000 1.112 34 R CB 0.677 30.968 30.300 -0.014 0.000 1.132 34 R HN 0.185 nan 8.270 nan 0.000 0.538 35 Q N 1.661 121.456 119.800 -0.008 0.000 1.809 35 Q HA -0.077 4.263 4.340 -0.000 0.000 0.269 35 Q C 0.269 176.264 176.000 -0.008 0.000 0.984 35 Q CA 2.068 57.867 55.803 -0.008 0.000 0.885 35 Q CB -0.043 28.692 28.738 -0.005 0.000 0.933 35 Q HN 0.521 nan 8.270 nan 0.000 0.422 36 V N 1.182 121.093 119.914 -0.005 0.000 3.910 36 V HA -0.176 3.944 4.120 -0.000 0.000 0.510 36 V C -2.408 173.685 176.094 -0.002 0.000 0.682 36 V CA -0.428 61.871 62.300 -0.003 0.000 2.016 36 V CB -0.466 31.356 31.823 -0.002 0.000 2.410 36 V HN 0.415 nan 8.190 nan 0.000 0.511 37 P HA 0.585 nan 4.420 nan 0.000 0.272 37 P C 0.819 178.127 177.300 0.014 0.000 1.240 37 P CA 0.966 64.068 63.100 0.004 0.000 0.791 37 P CB 0.820 32.521 31.700 0.002 0.000 0.978 38 G N 0.095 108.905 108.800 0.017 0.000 2.198 38 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 38 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 38 G C 0.198 175.151 174.900 0.087 0.000 1.042 38 G CA 0.053 45.177 45.100 0.040 0.000 0.791 38 G HN 0.803 nan 8.290 nan 0.000 0.502 39 R N -0.265 120.264 120.500 0.048 0.000 2.543 39 R HA 0.577 4.917 4.340 -0.000 0.000 0.277 39 R C 0.288 176.642 176.300 0.090 0.000 1.074 39 R CA -0.254 55.857 56.100 0.019 0.000 1.076 39 R CB 0.123 30.399 30.300 -0.040 0.000 0.993 39 R HN 0.718 nan 8.270 nan 0.000 0.459 40 F N 0.951 120.834 119.950 -0.111 0.000 2.551 40 F HA 0.461 4.988 4.527 -0.000 0.000 0.316 40 F C 0.325 176.022 175.800 -0.172 0.000 1.089 40 F CA -0.739 57.175 58.000 -0.143 0.000 0.915 40 F CB 2.179 41.073 39.000 -0.176 0.000 1.186 40 F HN 0.568 nan 8.300 nan 0.000 0.456 41 T N -1.533 113.005 114.554 -0.027 0.000 2.971 41 T HA 0.291 4.641 4.350 -0.000 0.000 0.252 41 T C -0.071 174.589 174.700 -0.067 0.000 1.022 41 T CA 0.096 62.127 62.100 -0.116 0.000 0.980 41 T CB -0.433 68.396 68.868 -0.064 0.000 1.044 41 T HN 0.673 nan 8.240 nan 0.000 0.501 42 N N -0.539 118.177 118.700 0.027 0.000 2.397 42 N HA 0.465 5.205 4.740 -0.000 0.000 0.291 42 N C -0.353 175.233 175.510 0.127 0.000 1.065 42 N CA -0.742 52.348 53.050 0.068 0.000 0.884 42 N CB 1.055 39.582 38.487 0.067 0.000 1.551 42 N HN -0.071 nan 8.380 nan 0.000 0.487 43 F N 1.911 122.000 119.950 0.231 0.000 2.269 43 F HA -0.049 4.478 4.527 0.000 0.000 0.301 43 F C 1.862 177.757 175.800 0.159 0.000 1.082 43 F CA 0.489 58.627 58.000 0.229 0.000 1.360 43 F CB 0.003 39.146 39.000 0.237 0.000 1.041 43 F HN 0.562 nan 8.300 nan 0.000 0.512 44 I N 0.246 120.979 120.570 0.271 0.000 2.493 44 I HA -0.252 3.918 4.170 -0.000 0.000 0.254 44 I C 1.820 178.007 176.117 0.117 0.000 1.160 44 I CA 1.442 62.854 61.300 0.186 0.000 1.445 44 I CB -0.582 37.488 38.000 0.117 0.000 1.086 44 I HN 0.001 nan 8.210 nan 0.000 0.433 45 D N -0.519 119.926 120.400 0.075 0.000 2.117 45 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 45 D C 2.344 178.612 176.300 -0.053 0.000 0.982 45 D CA 1.703 55.708 54.000 0.009 0.000 0.828 45 D CB -0.499 40.304 40.800 0.005 0.000 0.967 45 D HN 0.354 nan 8.370 nan 0.000 0.464 46 V N 0.245 120.107 119.914 -0.087 0.000 2.809 46 V HA 0.022 4.142 4.120 -0.000 0.000 0.256 46 V C 1.980 177.915 176.094 -0.264 0.000 1.080 46 V CA 1.758 63.907 62.300 -0.252 0.000 1.102 46 V CB -0.300 31.245 31.823 -0.462 0.000 0.705 46 V HN 0.100 nan 8.190 nan 0.000 0.475 47 A N 0.229 123.033 122.820 -0.026 0.000 1.968 47 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 47 A C 2.275 179.808 177.584 -0.085 0.000 1.169 47 A CA 1.527 53.581 52.037 0.028 0.000 0.638 47 A CB -0.353 18.778 19.000 0.219 0.000 0.812 47 A HN 0.606 nan 8.150 nan 0.000 0.446 48 K N -0.477 119.884 120.400 -0.065 0.000 2.137 48 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 48 K C 1.431 177.967 176.600 -0.107 0.000 1.052 48 K CA 0.996 57.234 56.287 -0.082 0.000 0.961 48 K CB -0.047 32.432 32.500 -0.034 0.000 0.741 48 K HN 0.547 nan 8.250 nan 0.000 0.452 49 Q N 0.402 120.127 119.800 -0.125 0.000 2.280 49 Q HA 0.085 4.425 4.340 -0.000 0.000 0.202 49 Q C -0.276 175.617 176.000 -0.178 0.000 0.903 49 Q CA 0.296 56.022 55.803 -0.129 0.000 0.948 49 Q CB 0.899 29.561 28.738 -0.126 0.000 1.058 49 Q HN 0.005 nan 8.270 nan 0.000 0.493 50 T N 0.098 114.515 114.554 -0.228 0.000 2.903 50 T HA 0.478 4.828 4.350 -0.000 0.000 0.299 50 T C -1.542 172.998 174.700 -0.266 0.000 1.093 50 T CA -0.659 61.234 62.100 -0.344 0.000 1.002 50 T CB 1.050 69.624 68.868 -0.490 0.000 1.127 50 T HN 0.144 nan 8.240 nan 0.000 0.488 51 Y N -0.751 119.367 120.300 -0.302 0.000 2.524 51 Y HA 0.898 5.448 4.550 -0.000 0.000 0.344 51 Y C -0.310 175.352 175.900 -0.397 0.000 1.012 51 Y CA -1.065 56.817 58.100 -0.362 0.000 1.068 51 Y CB 1.274 39.492 38.460 -0.402 0.000 1.249 51 Y HN 0.456 nan 8.280 nan 0.000 0.468 52 S N 1.265 116.826 115.700 -0.231 0.000 2.634 52 S HA 0.666 5.136 4.470 -0.000 0.000 0.296 52 S C -1.444 172.919 174.600 -0.394 0.000 1.104 52 S CA -0.746 57.315 58.200 -0.232 0.000 0.920 52 S CB 1.025 64.186 63.200 -0.063 0.000 1.111 52 S HN 0.493 nan 8.310 nan 0.000 0.493 53 F N 0.905 120.901 119.950 0.077 0.000 2.399 53 F HA 0.424 4.951 4.527 -0.000 0.000 0.334 53 F C 0.894 176.740 175.800 0.078 0.000 1.097 53 F CA -0.681 57.362 58.000 0.073 0.000 1.076 53 F CB 0.465 39.511 39.000 0.077 0.000 1.162 53 F HN 0.445 nan 8.300 nan 0.000 0.495 54 C N 0.702 120.159 119.300 0.261 0.000 2.640 54 C HA 0.330 4.790 4.460 -0.000 0.000 0.330 54 C C 0.837 175.969 174.990 0.236 0.000 1.416 54 C CA -0.549 58.621 59.018 0.253 0.000 2.396 54 C CB 0.894 28.837 27.740 0.337 0.000 2.330 54 C HN 0.762 nan 8.230 nan 0.000 0.704 55 S N 1.653 117.488 115.700 0.225 0.000 2.406 55 S HA 0.444 4.914 4.470 -0.000 0.000 0.224 55 S C -0.593 174.105 174.600 0.163 0.000 1.426 55 S CA -0.479 57.819 58.200 0.163 0.000 1.179 55 S CB -0.675 62.625 63.200 0.167 0.000 1.042 55 S HN 0.456 nan 8.310 nan 0.000 0.479 56 I N 3.020 123.690 120.570 0.167 0.000 2.291 56 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 56 I C 1.003 177.167 176.117 0.079 0.000 1.064 56 I CA -0.120 61.298 61.300 0.197 0.000 1.269 56 I CB -0.199 38.003 38.000 0.336 0.000 1.418 56 I HN 0.590 nan 8.210 nan 0.000 0.485 57 S N 4.881 120.616 115.700 0.058 0.000 3.533 57 S HA -0.208 4.262 4.470 -0.000 0.000 0.347 57 S C 1.379 175.977 174.600 -0.004 0.000 1.101 57 S CA 1.216 59.431 58.200 0.024 0.000 1.009 57 S CB -1.147 62.075 63.200 0.037 0.000 0.916 57 S HN 1.391 nan 8.310 nan 0.000 0.496 58 G N -0.314 108.484 108.800 -0.003 0.000 2.199 58 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 58 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 58 G C -0.215 174.645 174.900 -0.067 0.000 0.982 58 G CA 0.605 45.695 45.100 -0.017 0.000 0.632 58 G HN 0.754 nan 8.290 nan 0.000 0.529 59 K N 0.401 120.706 120.400 -0.158 0.000 2.221 59 K HA 0.585 4.905 4.320 -0.000 0.000 0.243 59 K C -2.486 173.902 176.600 -0.353 0.000 0.968 59 K CA -1.906 54.148 56.287 -0.387 0.000 0.846 59 K CB 2.832 34.852 32.500 -0.800 0.000 1.141 59 K HN -0.043 nan 8.250 nan 0.000 0.434 60 P HA 0.025 nan 4.420 nan 0.000 0.249 60 P C -1.491 175.830 177.300 0.036 0.000 1.593 60 P CA 0.206 63.268 63.100 -0.063 0.000 0.896 60 P CB -0.356 31.323 31.700 -0.036 0.000 1.581 61 Y N -1.963 118.405 120.300 0.113 0.000 2.702 61 Y HA 0.621 5.171 4.550 -0.000 0.000 0.336 61 Y C -1.228 174.769 175.900 0.161 0.000 1.203 61 Y CA -2.819 55.320 58.100 0.065 0.000 1.072 61 Y CB -0.093 38.334 38.460 -0.055 0.000 1.327 61 Y HN -0.155 nan 8.280 nan 0.000 0.456 62 F N -0.528 119.673 119.950 0.417 0.000 2.541 62 F HA 0.928 5.455 4.527 -0.000 0.000 0.331 62 F C -0.770 175.217 175.800 0.312 0.000 1.057 62 F CA -1.272 56.936 58.000 0.346 0.000 0.975 62 F CB 1.736 40.905 39.000 0.282 0.000 1.246 62 F HN 0.576 nan 8.300 nan 0.000 0.484 63 E N 0.876 121.368 120.200 0.488 0.000 2.244 63 E HA 0.643 4.993 4.350 -0.000 0.000 0.266 63 E C -1.366 175.467 176.600 0.389 0.000 0.914 63 E CA -1.326 55.253 56.400 0.298 0.000 0.794 63 E CB 2.794 32.620 29.700 0.210 0.000 1.210 63 E HN 0.539 nan 8.360 nan 0.000 0.414 64 V N 0.213 120.325 119.914 0.330 0.000 2.715 64 V HA 0.619 4.739 4.120 -0.000 0.000 0.310 64 V C 0.165 176.368 176.094 0.183 0.000 1.054 64 V CA -0.814 61.676 62.300 0.318 0.000 0.928 64 V CB 1.385 33.419 31.823 0.352 0.000 1.007 64 V HN 0.940 nan 8.190 nan 0.000 0.437 65 T N -1.342 113.285 114.554 0.121 0.000 2.831 65 T HA 0.351 4.701 4.350 -0.000 0.000 0.287 65 T C 0.591 175.316 174.700 0.041 0.000 1.070 65 T CA -0.383 61.761 62.100 0.075 0.000 1.010 65 T CB 1.560 70.467 68.868 0.065 0.000 1.264 65 T HN 0.686 nan 8.240 nan 0.000 0.532 66 N N -0.365 118.349 118.700 0.023 0.000 2.515 66 N HA 0.025 4.765 4.740 -0.000 0.000 0.191 66 N C -0.323 175.186 175.510 -0.003 0.000 1.182 66 N CA -0.079 52.972 53.050 0.002 0.000 0.879 66 N CB -0.197 38.290 38.487 0.000 0.000 0.984 66 N HN 0.601 nan 8.380 nan 0.000 0.453 67 T N -0.339 114.220 114.554 0.008 0.000 3.141 67 T HA 0.388 4.738 4.350 -0.000 0.000 0.377 67 T C -0.134 174.574 174.700 0.013 0.000 1.258 67 T CA -0.593 61.510 62.100 0.006 0.000 1.263 67 T CB 1.259 70.134 68.868 0.012 0.000 1.066 67 T HN 0.024 nan 8.240 nan 0.000 0.546 68 S N 0.955 116.656 115.700 0.002 0.000 3.829 68 S HA 0.653 5.123 4.470 -0.000 0.000 0.201 68 S C 1.402 176.008 174.600 0.009 0.000 1.005 68 S CA 0.292 58.502 58.200 0.016 0.000 0.935 68 S CB -0.160 63.059 63.200 0.031 0.000 1.181 68 S HN 1.026 nan 8.310 nan 0.000 0.622 69 G N 2.231 111.025 108.800 -0.010 0.000 2.581 69 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.291 69 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.291 69 G C 0.179 175.098 174.900 0.030 0.000 1.277 69 G CA 0.789 45.883 45.100 -0.010 0.000 0.959 69 G HN 0.377 nan 8.290 nan 0.000 0.554 70 D N 0.801 121.210 120.400 0.015 0.000 3.348 70 D HA -0.170 4.470 4.640 -0.000 0.000 0.303 70 D C 1.435 177.823 176.300 0.147 0.000 1.138 70 D CA 2.016 56.037 54.000 0.035 0.000 1.017 70 D CB -0.371 40.430 40.800 0.001 0.000 1.037 70 D HN 0.675 nan 8.370 nan 0.000 0.525 71 E N 1.339 121.602 120.200 0.105 0.000 2.436 71 E HA 0.065 4.415 4.350 -0.000 0.000 0.262 71 E C -2.066 174.563 176.600 0.049 0.000 1.063 71 E CA -0.792 55.660 56.400 0.088 0.000 0.944 71 E CB -0.288 29.422 29.700 0.018 0.000 0.950 71 E HN 0.295 nan 8.360 nan 0.000 0.444 72 P HA 0.061 nan 4.420 nan 0.000 0.276 72 P C 0.368 177.476 177.300 -0.320 0.000 1.230 72 P CA -0.282 62.469 63.100 -0.581 0.000 0.776 72 P CB 0.774 32.050 31.700 -0.707 0.000 0.888 73 L N 2.825 123.850 121.223 -0.330 0.000 2.209 73 L HA 0.226 4.566 4.340 -0.000 0.000 0.207 73 L C 0.903 177.613 176.870 -0.267 0.000 1.094 73 L CA 1.145 55.847 54.840 -0.230 0.000 0.790 73 L CB -0.989 40.922 42.059 -0.247 0.000 0.932 73 L HN 0.389 nan 8.230 nan 0.000 0.447 74 F N -0.271 119.336 119.950 -0.570 0.000 2.574 74 F HA 0.567 5.094 4.527 -0.000 0.000 0.313 74 F C -0.651 174.967 175.800 -0.304 0.000 1.130 74 F CA -0.620 57.133 58.000 -0.413 0.000 0.936 74 F CB 1.204 39.856 39.000 -0.580 0.000 1.219 74 F HN -0.102 nan 8.300 nan 0.000 0.445 75 Q N 7.421 126.740 119.800 -0.802 0.000 2.284 75 Q HA 0.637 4.977 4.340 -0.000 0.000 0.269 75 Q C -1.884 173.750 176.000 -0.609 0.000 1.026 75 Q CA -0.954 54.510 55.803 -0.566 0.000 0.831 75 Q CB 2.318 30.862 28.738 -0.324 0.000 1.322 75 Q HN 0.904 nan 8.270 nan 0.000 0.419 76 M N 1.250 120.627 119.600 -0.371 0.000 2.371 76 M HA 0.490 4.970 4.480 -0.000 0.000 0.287 76 M C -1.811 174.526 176.300 0.062 0.000 1.149 76 M CA -0.694 54.499 55.300 -0.180 0.000 0.929 76 M CB 2.042 34.500 32.600 -0.236 0.000 1.683 76 M HN 0.423 nan 8.290 nan 0.000 0.470 77 D N 2.216 122.652 120.400 0.060 0.000 2.302 77 D HA 0.373 5.013 4.640 -0.000 0.000 0.248 77 D C -0.287 176.005 176.300 -0.014 0.000 1.094 77 D CA -0.630 53.329 54.000 -0.068 0.000 0.897 77 D CB 1.112 41.737 40.800 -0.291 0.000 1.200 77 D HN 0.489 nan 8.370 nan 0.000 0.429 78 V N 1.726 121.638 119.914 -0.005 0.000 2.382 78 V HA 0.292 4.412 4.120 -0.000 0.000 0.250 78 V C 0.301 176.445 176.094 0.084 0.000 1.069 78 V CA 0.288 62.654 62.300 0.111 0.000 1.130 78 V CB -1.034 30.920 31.823 0.217 0.000 1.165 78 V HN 0.663 nan 8.190 nan 0.000 0.483 79 S N 4.248 119.990 115.700 0.070 0.000 2.542 79 S HA 0.441 4.911 4.470 -0.000 0.000 0.276 79 S C 0.046 174.643 174.600 -0.005 0.000 1.148 79 S CA -0.678 57.553 58.200 0.052 0.000 0.886 79 S CB 1.558 64.781 63.200 0.038 0.000 1.109 79 S HN 0.250 nan 8.310 nan 0.000 0.458 80 L N 3.390 124.558 121.223 -0.091 0.000 2.456 80 L HA 0.154 4.494 4.340 -0.000 0.000 0.224 80 L C 2.097 178.926 176.870 -0.069 0.000 1.148 80 L CA 1.457 56.228 54.840 -0.115 0.000 0.825 80 L CB -1.288 40.655 42.059 -0.193 0.000 0.937 80 L HN 0.715 nan 8.230 nan 0.000 0.450 81 S N -0.610 115.063 115.700 -0.045 0.000 2.593 81 S HA 0.241 4.711 4.470 -0.000 0.000 0.217 81 S C 1.129 175.737 174.600 0.014 0.000 0.966 81 S CA 0.111 58.291 58.200 -0.033 0.000 0.914 81 S CB -0.158 63.030 63.200 -0.020 0.000 0.776 81 S HN 0.400 nan 8.310 nan 0.000 0.523 82 A N 1.214 124.052 122.820 0.029 0.000 2.507 82 A HA 0.584 4.904 4.320 -0.000 0.000 0.235 82 A C 1.568 179.193 177.584 0.068 0.000 1.070 82 A CA 0.361 52.426 52.037 0.046 0.000 0.768 82 A CB -0.063 18.975 19.000 0.063 0.000 1.011 82 A HN 0.377 nan 8.150 nan 0.000 0.502 83 A N 0.738 123.590 122.820 0.053 0.000 1.872 83 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 83 A C 1.681 179.331 177.584 0.110 0.000 1.187 83 A CA 1.522 53.592 52.037 0.055 0.000 0.614 83 A CB -0.484 18.520 19.000 0.007 0.000 0.826 83 A HN 0.841 nan 8.150 nan 0.000 0.442 84 E N 0.519 120.786 120.200 0.112 0.000 2.472 84 E HA -0.069 4.281 4.350 -0.000 0.000 0.200 84 E C 1.336 178.081 176.600 0.241 0.000 1.046 84 E CA 0.494 57.009 56.400 0.191 0.000 0.871 84 E CB -0.458 29.382 29.700 0.234 0.000 0.806 84 E HN 0.641 nan 8.360 nan 0.000 0.533 85 L N 0.497 121.839 121.223 0.199 0.000 2.607 85 L HA 0.070 4.410 4.340 -0.000 0.000 0.228 85 L C 2.348 179.291 176.870 0.122 0.000 1.123 85 L CA -0.109 54.829 54.840 0.164 0.000 0.890 85 L CB -0.347 41.785 42.059 0.121 0.000 1.103 85 L HN 0.202 nan 8.230 nan 0.000 0.468 86 H N 0.969 120.070 119.070 0.051 0.000 2.257 86 H HA -0.202 4.354 4.556 -0.000 0.000 0.292 86 H C 1.759 177.099 175.328 0.020 0.000 1.075 86 H CA 2.079 58.141 56.048 0.023 0.000 1.212 86 H CB 0.159 29.935 29.762 0.023 0.000 1.354 86 H HN 0.373 nan 8.280 nan 0.000 0.497 87 G N 0.554 109.368 108.800 0.025 0.000 2.848 87 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.208 87 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.208 87 G C 0.596 175.473 174.900 -0.038 0.000 1.152 87 G CA 0.528 45.588 45.100 -0.066 0.000 0.789 87 G HN 0.597 nan 8.290 nan 0.000 0.531 88 T N -3.437 111.105 114.554 -0.019 0.000 2.860 88 T HA 0.129 4.479 4.350 -0.000 0.000 0.299 88 T C 1.081 175.779 174.700 -0.003 0.000 1.045 88 T CA -0.519 61.582 62.100 0.001 0.000 1.071 88 T CB 1.233 70.096 68.868 -0.009 0.000 0.985 88 T HN 0.157 nan 8.240 nan 0.000 0.537 89 Y N 1.781 122.032 120.300 -0.083 0.000 2.133 89 Y HA -0.041 4.509 4.550 -0.000 0.000 0.287 89 Y C 2.596 178.466 175.900 -0.052 0.000 1.134 89 Y CA 1.954 60.017 58.100 -0.062 0.000 1.133 89 Y CB -0.638 37.775 38.460 -0.078 0.000 0.987 89 Y HN 0.509 nan 8.280 nan 0.000 0.502 90 V N 0.454 120.417 119.914 0.082 0.000 2.332 90 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 90 V C 2.295 178.363 176.094 -0.044 0.000 1.055 90 V CA 2.236 64.530 62.300 -0.010 0.000 1.038 90 V CB -1.132 30.581 31.823 -0.184 0.000 0.651 90 V HN 0.558 nan 8.190 nan 0.000 0.450 91 A N -0.660 122.115 122.820 -0.076 0.000 1.858 91 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 91 A C 2.445 179.956 177.584 -0.122 0.000 1.190 91 A CA 2.410 54.393 52.037 -0.089 0.000 0.617 91 A CB -1.018 17.931 19.000 -0.084 0.000 0.827 91 A HN 0.611 nan 8.150 nan 0.000 0.443 92 S N -0.249 115.352 115.700 -0.165 0.000 2.382 92 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 92 S C 1.858 176.346 174.600 -0.187 0.000 1.027 92 S CA 1.199 59.269 58.200 -0.217 0.000 0.991 92 S CB -0.433 62.625 63.200 -0.237 0.000 0.823 92 S HN 0.501 nan 8.310 nan 0.000 0.469 93 L N 1.415 122.554 121.223 -0.141 0.000 2.046 93 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 93 L C 2.168 179.212 176.870 0.289 0.000 1.077 93 L CA 1.293 56.169 54.840 0.059 0.000 0.747 93 L CB -0.702 41.352 42.059 -0.009 0.000 0.896 93 L HN 0.280 nan 8.230 nan 0.000 0.432 94 S N 0.218 116.028 115.700 0.184 0.000 2.387 94 S HA -0.186 4.284 4.470 -0.000 0.000 0.230 94 S C 1.919 176.616 174.600 0.161 0.000 1.035 94 S CA 1.549 59.898 58.200 0.248 0.000 1.014 94 S CB -0.368 62.894 63.200 0.103 0.000 0.836 94 S HN 0.738 nan 8.310 nan 0.000 0.466 95 S N 0.707 116.354 115.700 -0.089 0.000 2.528 95 S HA -0.017 4.453 4.470 -0.000 0.000 0.244 95 S C 1.247 175.764 174.600 -0.139 0.000 0.982 95 S CA 0.713 58.807 58.200 -0.176 0.000 0.953 95 S CB -0.756 62.265 63.200 -0.298 0.000 0.754 95 S HN 0.517 nan 8.310 nan 0.000 0.529 96 F N 0.590 120.461 119.950 -0.132 0.000 2.789 96 F HA 0.412 4.939 4.527 0.000 0.000 0.300 96 F C 0.359 175.678 175.800 -0.802 0.000 1.132 96 F CA -0.312 57.379 58.000 -0.515 0.000 1.404 96 F CB 0.131 38.606 39.000 -0.875 0.000 1.114 96 F HN 0.122 nan 8.300 nan 0.000 0.584 97 F N -1.861 118.241 119.950 0.254 0.000 2.611 97 F HA 0.573 5.100 4.527 0.000 0.000 0.324 97 F C 0.879 176.832 175.800 0.254 0.000 1.061 97 F CA -1.029 57.097 58.000 0.210 0.000 0.954 97 F CB 0.963 40.051 39.000 0.146 0.000 1.301 97 F HN -0.311 nan 8.300 nan 0.000 0.482 98 A N 0.247 123.310 122.820 0.404 0.000 1.943 98 A HA 0.196 4.516 4.320 -0.000 0.000 0.213 98 A C 0.307 178.080 177.584 0.314 0.000 1.181 98 A CA 0.826 53.065 52.037 0.337 0.000 0.653 98 A CB -0.112 19.041 19.000 0.254 0.000 0.833 98 A HN 0.759 nan 8.150 nan 0.000 0.451 99 Q N -1.762 118.177 119.800 0.233 0.000 2.423 99 Q HA 0.590 4.930 4.340 -0.000 0.000 0.278 99 Q C -1.444 174.666 176.000 0.184 0.000 1.097 99 Q CA -0.878 55.026 55.803 0.167 0.000 0.809 99 Q CB 2.256 30.973 28.738 -0.035 0.000 1.391 99 Q HN 0.569 nan 8.270 nan 0.000 0.428 100 Y N -1.268 119.107 120.300 0.124 0.000 2.605 100 Y HA 0.825 5.375 4.550 -0.000 0.000 0.343 100 Y C -1.390 174.511 175.900 0.002 0.000 1.036 100 Y CA -1.189 56.882 58.100 -0.049 0.000 1.065 100 Y CB 1.896 40.293 38.460 -0.104 0.000 1.288 100 Y HN 0.636 nan 8.280 nan 0.000 0.481 101 R N 1.851 122.114 120.500 -0.394 0.000 2.604 101 R HA 0.631 4.971 4.340 -0.000 0.000 0.270 101 R C -0.699 175.296 176.300 -0.508 0.000 1.052 101 R CA -0.012 55.638 56.100 -0.751 0.000 0.902 101 R CB 1.860 31.536 30.300 -1.041 0.000 1.233 101 R HN 1.726 nan 8.270 nan 0.000 0.455 102 G N 1.161 109.676 108.800 -0.474 0.000 2.434 102 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.671 102 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.671 102 G C -1.171 173.951 174.900 0.370 0.000 1.280 102 G CA -0.364 44.725 45.100 -0.018 0.000 0.975 102 G HN 0.942 nan 8.290 nan 0.000 0.510 103 S N -1.128 114.743 115.700 0.286 0.000 2.690 103 S HA 0.868 5.338 4.470 -0.000 0.000 0.291 103 S C -0.135 174.534 174.600 0.116 0.000 1.138 103 S CA -0.817 57.504 58.200 0.201 0.000 1.013 103 S CB 1.937 65.168 63.200 0.052 0.000 1.053 103 S HN 0.982 nan 8.310 nan 0.000 0.539 104 L N 1.564 122.806 121.223 0.032 0.000 2.346 104 L HA 0.540 4.880 4.340 -0.000 0.000 0.274 104 L C -0.711 176.065 176.870 -0.157 0.000 1.007 104 L CA -0.896 53.846 54.840 -0.164 0.000 0.818 104 L CB 1.720 43.717 42.059 -0.104 0.000 1.284 104 L HN 0.616 nan 8.230 nan 0.000 0.424 105 N N 2.167 120.663 118.700 -0.339 0.000 2.424 105 N HA 0.483 5.223 4.740 -0.000 0.000 0.271 105 N C -1.288 173.928 175.510 -0.489 0.000 0.985 105 N CA -0.188 52.699 53.050 -0.271 0.000 0.921 105 N CB 1.379 39.718 38.487 -0.246 0.000 1.149 105 N HN 0.240 nan 8.380 nan 0.000 0.492 106 F N 1.327 121.179 119.950 -0.164 0.000 2.444 106 F HA 0.366 4.893 4.527 -0.000 0.000 0.342 106 F C 0.350 175.832 175.800 -0.530 0.000 1.121 106 F CA -1.020 56.778 58.000 -0.336 0.000 0.997 106 F CB 1.138 39.974 39.000 -0.273 0.000 1.130 106 F HN 0.393 nan 8.300 nan 0.000 0.454 107 N N 1.941 120.321 118.700 -0.534 0.000 2.346 107 N HA 0.560 5.300 4.740 -0.000 0.000 0.289 107 N C -1.678 173.479 175.510 -0.588 0.000 1.027 107 N CA -0.660 52.073 53.050 -0.529 0.000 0.864 107 N CB 1.026 39.292 38.487 -0.367 0.000 1.370 107 N HN 0.193 nan 8.380 nan 0.000 0.481 108 F N 1.468 121.319 119.950 -0.166 0.000 2.394 108 F HA 0.525 5.052 4.527 -0.000 0.000 0.340 108 F C 0.142 175.883 175.800 -0.098 0.000 1.105 108 F CA -0.842 57.075 58.000 -0.139 0.000 1.124 108 F CB 0.943 39.819 39.000 -0.208 0.000 1.145 108 F HN 0.332 nan 8.300 nan 0.000 0.505 109 I N 3.955 124.663 120.570 0.230 0.000 2.410 109 I HA 0.195 4.365 4.170 -0.000 0.000 0.286 109 I C -0.911 175.427 176.117 0.368 0.000 1.009 109 I CA -0.619 60.844 61.300 0.272 0.000 1.111 109 I CB 1.271 39.359 38.000 0.146 0.000 1.262 109 I HN 0.411 nan 8.210 nan 0.000 0.443 110 F N 5.906 126.069 119.950 0.355 0.000 2.444 110 F HA 0.249 4.776 4.527 -0.000 0.000 0.360 110 F C 1.346 177.193 175.800 0.078 0.000 1.106 110 F CA -0.331 57.777 58.000 0.180 0.000 1.170 110 F CB 0.952 40.047 39.000 0.158 0.000 1.113 110 F HN 0.566 nan 8.300 nan 0.000 0.521 111 T N 2.114 116.371 114.554 -0.496 0.000 3.176 111 T HA 0.365 4.715 4.350 -0.000 0.000 0.263 111 T C 0.813 175.143 174.700 -0.617 0.000 1.021 111 T CA -0.076 61.772 62.100 -0.422 0.000 0.905 111 T CB -0.580 68.121 68.868 -0.278 0.000 1.057 111 T HN 0.665 nan 8.240 nan 0.000 0.558 112 G N 1.095 109.135 108.800 -1.266 0.000 2.569 112 G HA2 0.532 4.492 3.960 -0.000 0.000 0.249 112 G HA3 0.532 4.492 3.960 -0.000 0.000 0.249 112 G C 0.425 175.101 174.900 -0.373 0.000 1.216 112 G CA -0.382 44.204 45.100 -0.856 0.000 0.845 112 G HN 0.684 nan 8.290 nan 0.000 0.568 113 A N 0.387 123.108 122.820 -0.165 0.000 2.504 113 A HA 0.467 4.787 4.320 -0.000 0.000 0.242 113 A C 2.004 179.599 177.584 0.018 0.000 1.100 113 A CA 0.749 52.750 52.037 -0.060 0.000 0.786 113 A CB -0.076 18.901 19.000 -0.038 0.000 1.050 113 A HN 1.769 nan 8.150 nan 0.000 0.512 114 A N 0.237 123.073 122.820 0.025 0.000 2.067 114 A HA 0.247 4.567 4.320 -0.000 0.000 0.219 114 A C 1.946 179.561 177.584 0.052 0.000 1.158 114 A CA 1.857 53.926 52.037 0.053 0.000 0.661 114 A CB -0.685 18.337 19.000 0.036 0.000 0.801 114 A HN 1.746 nan 8.150 nan 0.000 0.452 115 A N -1.328 121.514 122.820 0.036 0.000 2.278 115 A HA 0.378 4.698 4.320 -0.000 0.000 0.212 115 A C 0.917 178.524 177.584 0.040 0.000 1.213 115 A CA 0.653 52.707 52.037 0.028 0.000 0.840 115 A CB -0.288 18.721 19.000 0.014 0.000 0.866 115 A HN 0.271 nan 8.150 nan 0.000 0.489 116 T N -0.345 114.257 114.554 0.080 0.000 2.912 116 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 116 T C -0.692 174.091 174.700 0.137 0.000 1.030 116 T CA -0.472 61.700 62.100 0.120 0.000 1.020 116 T CB 1.489 70.454 68.868 0.162 0.000 1.056 116 T HN 0.376 nan 8.240 nan 0.000 0.480 117 K N 0.474 120.894 120.400 0.033 0.000 2.568 117 K HA 0.748 5.068 4.320 -0.000 0.000 0.273 117 K C -2.005 174.425 176.600 -0.283 0.000 0.951 117 K CA -0.650 55.548 56.287 -0.149 0.000 0.854 117 K CB 1.882 34.311 32.500 -0.118 0.000 1.424 117 K HN 0.776 nan 8.250 nan 0.000 0.427 118 A N 2.255 124.760 122.820 -0.525 0.000 2.586 118 A HA 0.611 4.931 4.320 -0.000 0.000 0.291 118 A C -1.942 175.142 177.584 -0.832 0.000 1.062 118 A CA -0.950 50.707 52.037 -0.633 0.000 0.666 118 A CB 1.506 20.088 19.000 -0.697 0.000 1.281 118 A HN 0.548 nan 8.150 nan 0.000 0.421 119 K N 0.252 120.136 120.400 -0.860 0.000 2.378 119 K HA 0.713 5.033 4.320 -0.000 0.000 0.252 119 K C -1.769 174.301 176.600 -0.884 0.000 0.931 119 K CA -0.194 55.651 56.287 -0.736 0.000 0.794 119 K CB 1.993 34.253 32.500 -0.399 0.000 1.181 119 K HN 0.465 nan 8.250 nan 0.000 0.425 120 F N 1.581 121.355 119.950 -0.294 0.000 2.538 120 F HA 0.530 5.057 4.527 -0.000 0.000 0.325 120 F C -0.328 175.430 175.800 -0.070 0.000 1.066 120 F CA -1.134 56.787 58.000 -0.132 0.000 0.946 120 F CB 1.480 40.449 39.000 -0.052 0.000 1.199 120 F HN 0.237 nan 8.300 nan 0.000 0.473 121 L N 3.664 124.985 121.223 0.164 0.000 2.349 121 L HA 0.786 5.125 4.340 -0.000 0.000 0.278 121 L C -1.416 175.521 176.870 0.110 0.000 0.996 121 L CA -0.813 54.087 54.840 0.101 0.000 0.825 121 L CB 1.478 43.542 42.059 0.008 0.000 1.243 121 L HN 0.538 nan 8.230 nan 0.000 0.412 122 V N 4.664 124.588 119.914 0.016 0.000 2.417 122 V HA 0.949 5.069 4.120 -0.000 0.000 0.291 122 V C -0.416 175.571 176.094 -0.177 0.000 1.024 122 V CA 0.237 62.429 62.300 -0.181 0.000 0.861 122 V CB 1.350 32.892 31.823 -0.469 0.000 0.985 122 V HN 0.924 nan 8.190 nan 0.000 0.436 123 A N 5.985 128.777 122.820 -0.046 0.000 2.374 123 A HA 0.855 5.175 4.320 -0.000 0.000 0.317 123 A C -1.179 176.562 177.584 0.263 0.000 1.094 123 A CA -0.600 51.532 52.037 0.158 0.000 0.765 123 A CB 1.546 20.666 19.000 0.200 0.000 1.268 123 A HN 1.428 nan 8.150 nan 0.000 0.438 124 F N 3.338 123.499 119.950 0.353 0.000 2.361 124 F HA 0.577 5.104 4.527 -0.000 0.000 0.364 124 F C -0.865 175.108 175.800 0.289 0.000 1.117 124 F CA -1.005 57.224 58.000 0.381 0.000 1.071 124 F CB 1.102 40.381 39.000 0.465 0.000 1.188 124 F HN 0.250 nan 8.300 nan 0.000 0.464 125 V N 9.087 128.784 119.914 -0.361 0.000 2.350 125 V HA 0.374 4.494 4.120 -0.000 0.000 0.276 125 V C -1.884 173.900 176.094 -0.516 0.000 1.028 125 V CA -1.683 60.443 62.300 -0.290 0.000 0.860 125 V CB 0.952 32.832 31.823 0.096 0.000 0.990 125 V HN 0.636 nan 8.190 nan 0.000 0.453 126 P HA 0.246 nan 4.420 nan 0.000 0.274 126 P C -2.725 174.559 177.300 -0.027 0.000 1.246 126 P CA -1.816 61.106 63.100 -0.296 0.000 0.795 126 P CB -0.192 31.425 31.700 -0.138 0.000 1.006 127 P HA 0.009 nan 4.420 nan 0.000 0.263 127 P C -0.273 177.154 177.300 0.212 0.000 1.175 127 P CA 1.316 64.405 63.100 -0.018 0.000 0.761 127 P CB -0.045 31.627 31.700 -0.047 0.000 0.794 128 H N 0.267 119.471 119.070 0.224 0.000 2.981 128 H HA 0.237 4.793 4.556 0.000 0.000 0.327 128 H C 1.055 176.527 175.328 0.240 0.000 1.342 128 H CA -0.138 56.044 56.048 0.224 0.000 1.123 128 H CB 0.658 30.560 29.762 0.234 0.000 1.851 128 H HN 0.142 nan 8.280 nan 0.000 0.531 129 S N 0.948 116.510 115.700 -0.230 0.000 2.378 129 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 129 S C 1.252 175.820 174.600 -0.053 0.000 1.052 129 S CA 1.702 59.782 58.200 -0.201 0.000 1.084 129 S CB -0.305 62.661 63.200 -0.390 0.000 0.950 129 S HN 0.828 nan 8.310 nan 0.000 0.440 130 A N -0.541 122.202 122.820 -0.128 0.000 2.474 130 A HA 0.707 5.027 4.320 -0.000 0.000 0.249 130 A C 0.243 177.615 177.584 -0.353 0.000 0.891 130 A CA 0.282 52.263 52.037 -0.092 0.000 1.135 130 A CB -0.449 18.493 19.000 -0.098 0.000 1.191 130 A HN 1.749 nan 8.150 nan 0.000 0.471 131 A N 0.393 122.803 122.820 -0.682 0.000 2.416 131 A HA 0.151 4.471 4.320 -0.000 0.000 0.679 131 A C -2.545 174.759 177.584 -0.466 0.000 0.152 131 A CA 0.131 51.539 52.037 -1.049 0.000 0.074 131 A CB -1.585 16.473 19.000 -1.571 0.000 3.935 131 A HN 0.603 nan 8.150 nan 0.000 0.542 132 P HA 0.291 nan 4.420 nan 0.000 0.271 132 P C 0.318 177.559 177.300 -0.098 0.000 1.218 132 P CA 0.005 63.025 63.100 -0.133 0.000 0.780 132 P CB 0.728 32.392 31.700 -0.059 0.000 0.901 133 K N -0.145 120.221 120.400 -0.057 0.000 2.354 133 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 133 K C 0.898 177.529 176.600 0.053 0.000 1.045 133 K CA 0.557 56.827 56.287 -0.027 0.000 1.026 133 K CB 0.305 32.774 32.500 -0.052 0.000 0.866 133 K HN 0.627 nan 8.250 nan 0.000 0.530 134 T N -1.918 112.650 114.554 0.024 0.000 2.906 134 T HA 0.292 4.642 4.350 -0.000 0.000 0.295 134 T C 0.643 175.163 174.700 -0.300 0.000 1.075 134 T CA -1.091 60.993 62.100 -0.025 0.000 1.005 134 T CB 2.028 70.852 68.868 -0.073 0.000 1.136 134 T HN 0.093 nan 8.240 nan 0.000 0.498 135 R N 0.523 120.662 120.500 -0.603 0.000 2.148 135 R HA 0.045 4.385 4.340 -0.000 0.000 0.223 135 R C 0.862 176.828 176.300 -0.556 0.000 1.088 135 R CA 1.096 56.562 56.100 -1.056 0.000 0.985 135 R CB -0.698 28.884 30.300 -1.197 0.000 0.880 135 R HN 0.493 nan 8.270 nan 0.000 0.451 136 D N 1.094 121.295 120.400 -0.331 0.000 2.218 136 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 136 D C 1.496 177.680 176.300 -0.193 0.000 0.976 136 D CA 1.080 54.945 54.000 -0.225 0.000 0.853 136 D CB 0.012 40.722 40.800 -0.149 0.000 0.939 136 D HN 0.471 nan 8.370 nan 0.000 0.481 137 E N -0.174 119.910 120.200 -0.194 0.000 2.076 137 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 137 E C 1.974 178.492 176.600 -0.137 0.000 0.979 137 E CA 0.744 57.066 56.400 -0.131 0.000 0.807 137 E CB 0.073 29.713 29.700 -0.099 0.000 0.761 137 E HN 0.183 nan 8.360 nan 0.000 0.454 138 A N 1.583 124.278 122.820 -0.208 0.000 2.016 138 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 138 A C 2.068 179.553 177.584 -0.166 0.000 1.162 138 A CA 0.590 52.538 52.037 -0.149 0.000 0.662 138 A CB -0.370 18.565 19.000 -0.108 0.000 0.812 138 A HN 0.246 nan 8.150 nan 0.000 0.450 139 M N 0.158 119.579 119.600 -0.299 0.000 2.706 139 M HA -0.043 4.437 4.480 -0.000 0.000 0.251 139 M C 1.594 177.837 176.300 -0.095 0.000 1.070 139 M CA 1.513 56.565 55.300 -0.414 0.000 1.073 139 M CB -0.730 31.571 32.600 -0.498 0.000 1.449 139 M HN 0.364 nan 8.290 nan 0.000 0.531 140 A N -0.062 122.739 122.820 -0.032 0.000 2.119 140 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 140 A C 1.198 178.838 177.584 0.093 0.000 1.152 140 A CA 0.472 52.530 52.037 0.035 0.000 0.708 140 A CB -0.638 18.359 19.000 -0.006 0.000 0.805 140 A HN 0.629 nan 8.150 nan 0.000 0.460 141 C N -0.957 118.411 119.300 0.115 0.000 2.517 141 C HA 0.437 4.897 4.460 -0.000 0.000 0.357 141 C C 0.909 176.068 174.990 0.282 0.000 1.485 141 C CA -0.900 58.208 59.018 0.149 0.000 2.148 141 C CB -0.127 27.673 27.740 0.099 0.000 2.019 141 C HN 0.492 nan 8.230 nan 0.000 0.576 142 I N 3.217 123.955 120.570 0.279 0.000 2.587 142 I HA 0.157 4.327 4.170 -0.000 0.000 0.284 142 I C 0.524 176.912 176.117 0.451 0.000 1.134 142 I CA 1.190 62.686 61.300 0.328 0.000 1.410 142 I CB -0.368 37.883 38.000 0.418 0.000 1.392 142 I HN 0.802 nan 8.210 nan 0.000 0.545 143 H N 4.880 124.130 119.070 0.300 0.000 3.017 143 H HA 0.830 5.386 4.556 0.000 0.000 0.346 143 H C -1.913 173.600 175.328 0.308 0.000 1.286 143 H CA -1.206 55.013 56.048 0.286 0.000 1.120 143 H CB 1.748 31.596 29.762 0.144 0.000 1.860 143 H HN 0.547 nan 8.280 nan 0.000 0.542 144 A N 1.287 124.349 122.820 0.403 0.000 2.475 144 A HA 0.549 4.869 4.320 -0.000 0.000 0.301 144 A C -1.132 176.587 177.584 0.226 0.000 1.059 144 A CA -0.663 51.581 52.037 0.345 0.000 0.710 144 A CB 1.997 21.391 19.000 0.657 0.000 1.288 144 A HN 0.380 nan 8.150 nan 0.000 0.408 145 V N 1.885 121.886 119.914 0.146 0.000 2.350 145 V HA 0.313 4.433 4.120 -0.000 0.000 0.276 145 V C -0.897 175.168 176.094 -0.049 0.000 1.028 145 V CA -0.236 62.102 62.300 0.064 0.000 0.860 145 V CB 0.987 32.857 31.823 0.078 0.000 0.990 145 V HN 0.825 nan 8.190 nan 0.000 0.453 146 W N 6.138 127.210 121.300 -0.379 0.000 2.291 146 W HA 0.525 5.185 4.660 -0.000 0.000 0.312 146 W C -0.473 175.924 176.519 -0.204 0.000 1.061 146 W CA -1.525 55.519 57.345 -0.502 0.000 1.296 146 W CB 1.010 30.023 29.460 -0.745 0.000 1.223 146 W HN 0.613 nan 8.180 nan 0.000 0.421 147 D N 5.352 125.716 120.400 -0.060 0.000 2.373 147 D HA 0.282 4.922 4.640 -0.000 0.000 0.227 147 D C -0.351 175.784 176.300 -0.276 0.000 1.091 147 D CA -0.161 53.705 54.000 -0.223 0.000 0.840 147 D CB 1.415 42.159 40.800 -0.093 0.000 1.060 147 D HN 0.078 nan 8.370 nan 0.000 0.502 148 V N 3.254 122.809 119.914 -0.600 0.000 3.376 148 V HA 0.394 4.514 4.120 -0.000 0.000 0.303 148 V C 1.842 177.829 176.094 -0.179 0.000 1.100 148 V CA 0.820 62.840 62.300 -0.467 0.000 1.126 148 V CB 1.067 32.383 31.823 -0.844 0.000 1.085 148 V HN 0.978 nan 8.190 nan 0.000 0.480 149 G N 1.174 109.955 108.800 -0.032 0.000 2.184 149 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 149 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 149 G C 0.266 175.184 174.900 0.031 0.000 0.975 149 G CA 0.702 45.800 45.100 -0.002 0.000 0.642 149 G HN 0.578 nan 8.290 nan 0.000 0.536 150 L N -0.256 121.013 121.223 0.076 0.000 2.664 150 L HA 0.457 4.797 4.340 -0.000 0.000 0.198 150 L C 0.494 177.462 176.870 0.164 0.000 1.057 150 L CA 1.131 56.034 54.840 0.106 0.000 0.871 150 L CB 0.186 42.312 42.059 0.113 0.000 1.364 150 L HN 0.359 nan 8.230 nan 0.000 0.483 151 N N -1.626 117.230 118.700 0.259 0.000 2.287 151 N HA 0.228 4.968 4.740 -0.000 0.000 0.289 151 N C -0.254 175.534 175.510 0.462 0.000 1.066 151 N CA -0.164 53.071 53.050 0.308 0.000 0.841 151 N CB 1.792 40.468 38.487 0.316 0.000 1.599 151 N HN -0.234 nan 8.380 nan 0.000 0.476 152 S N 0.035 115.965 115.700 0.383 0.000 2.527 152 S HA 0.137 4.607 4.470 -0.000 0.000 0.222 152 S C 0.711 175.682 174.600 0.618 0.000 0.985 152 S CA 0.050 58.538 58.200 0.480 0.000 0.921 152 S CB 0.114 63.512 63.200 0.330 0.000 0.772 152 S HN 0.756 nan 8.310 nan 0.000 0.529 153 A N 1.052 124.116 122.820 0.407 0.000 2.413 153 A HA 0.811 5.131 4.320 -0.000 0.000 0.307 153 A C -1.335 176.238 177.584 -0.017 0.000 1.087 153 A CA -0.534 51.607 52.037 0.174 0.000 0.750 153 A CB 1.208 20.252 19.000 0.073 0.000 1.296 153 A HN 0.238 nan 8.150 nan 0.000 0.423 154 F N 1.089 120.716 119.950 -0.539 0.000 2.588 154 F HA 0.599 5.126 4.527 -0.000 0.000 0.318 154 F C -0.312 175.346 175.800 -0.237 0.000 1.155 154 F CA -0.134 57.516 58.000 -0.584 0.000 0.967 154 F CB 2.094 40.231 39.000 -1.438 0.000 1.236 154 F HN 0.497 nan 8.300 nan 0.000 0.455 155 S N 6.010 121.263 115.700 -0.745 0.000 2.489 155 S HA 0.697 5.167 4.470 -0.000 0.000 0.291 155 S C -1.403 172.876 174.600 -0.536 0.000 1.151 155 S CA -0.334 57.578 58.200 -0.481 0.000 1.082 155 S CB 0.566 63.549 63.200 -0.362 0.000 1.019 155 S HN 0.535 nan 8.310 nan 0.000 0.492 156 F N 4.398 124.213 119.950 -0.224 0.000 2.547 156 F HA 0.506 5.033 4.527 0.000 0.000 0.316 156 F C -0.548 175.303 175.800 0.085 0.000 1.121 156 F CA -0.817 57.177 58.000 -0.011 0.000 0.911 156 F CB 1.423 40.632 39.000 0.348 0.000 1.179 156 F HN 0.610 nan 8.300 nan 0.000 0.443 157 N N 4.537 122.919 118.700 -0.530 0.000 2.425 157 N HA 0.450 5.190 4.740 -0.000 0.000 0.268 157 N C -1.716 173.541 175.510 -0.422 0.000 0.991 157 N CA -0.450 52.404 53.050 -0.327 0.000 0.931 157 N CB 1.505 39.818 38.487 -0.290 0.000 1.130 157 N HN 0.406 nan 8.380 nan 0.000 0.493 158 V N 6.390 126.283 119.914 -0.035 0.000 2.408 158 V HA 0.312 4.432 4.120 -0.000 0.000 0.267 158 V C -1.553 174.416 176.094 -0.208 0.000 1.047 158 V CA -1.202 61.066 62.300 -0.053 0.000 0.937 158 V CB 0.603 32.584 31.823 0.263 0.000 0.999 158 V HN 0.773 nan 8.190 nan 0.000 0.472 159 P HA 0.124 nan 4.420 nan 0.000 0.277 159 P C -1.287 175.926 177.300 -0.145 0.000 1.271 159 P CA -0.486 62.454 63.100 -0.267 0.000 0.795 159 P CB 0.898 32.423 31.700 -0.292 0.000 1.101 160 Y N 0.141 120.376 120.300 -0.109 0.000 2.353 160 Y HA 0.406 4.956 4.550 -0.000 0.000 0.340 160 Y C -0.603 175.272 175.900 -0.042 0.000 0.972 160 Y CA 0.140 58.214 58.100 -0.044 0.000 1.157 160 Y CB 0.807 39.238 38.460 -0.047 0.000 1.157 160 Y HN 0.173 nan 8.280 nan 0.000 0.495 161 S N 4.605 120.100 115.700 -0.341 0.000 2.774 161 S HA 0.595 5.065 4.470 -0.000 0.000 0.297 161 S C -1.290 173.134 174.600 -0.293 0.000 1.143 161 S CA -0.580 57.516 58.200 -0.173 0.000 1.090 161 S CB 0.998 64.219 63.200 0.035 0.000 1.019 161 S HN 0.663 nan 8.310 nan 0.000 0.482 162 S N 3.054 118.590 115.700 -0.273 0.000 2.565 162 S HA 0.553 5.023 4.470 -0.000 0.000 0.274 162 S C -2.297 172.272 174.600 -0.053 0.000 1.144 162 S CA -0.924 57.151 58.200 -0.209 0.000 0.849 162 S CB 1.180 64.135 63.200 -0.410 0.000 1.103 162 S HN 0.427 nan 8.310 nan 0.000 0.455 163 P HA 0.264 nan 4.420 nan 0.000 0.231 163 P C 0.263 177.586 177.300 0.038 0.000 1.168 163 P CA 0.236 63.345 63.100 0.015 0.000 0.779 163 P CB -0.039 31.669 31.700 0.013 0.000 0.844 164 A N 0.489 123.337 122.820 0.047 0.000 2.304 164 A HA 0.252 4.572 4.320 -0.000 0.000 0.301 164 A C 0.474 178.136 177.584 0.129 0.000 1.132 164 A CA -0.382 51.707 52.037 0.086 0.000 0.819 164 A CB 0.395 19.448 19.000 0.089 0.000 1.094 164 A HN -0.158 nan 8.150 nan 0.000 0.492 165 D N -0.270 120.184 120.400 0.090 0.000 2.312 165 D HA 0.175 4.815 4.640 -0.000 0.000 0.211 165 D C -0.617 175.441 176.300 -0.403 0.000 0.964 165 D CA 1.593 55.533 54.000 -0.100 0.000 0.877 165 D CB -0.038 40.723 40.800 -0.066 0.000 0.924 165 D HN 0.450 nan 8.370 nan 0.000 0.515 166 F N -0.703 119.241 119.950 -0.010 0.000 2.645 166 F HA 0.448 4.975 4.527 -0.000 0.000 0.310 166 F C -0.265 175.500 175.800 -0.058 0.000 1.102 166 F CA -1.137 56.794 58.000 -0.115 0.000 0.952 166 F CB 1.387 40.301 39.000 -0.143 0.000 1.326 166 F HN -0.369 nan 8.300 nan 0.000 0.456 167 M N 1.154 120.740 119.600 -0.024 0.000 2.761 167 M HA 0.688 5.168 4.480 -0.000 0.000 0.305 167 M C -0.566 175.802 176.300 0.114 0.000 1.235 167 M CA -1.038 54.248 55.300 -0.023 0.000 0.850 167 M CB 2.004 34.515 32.600 -0.148 0.000 1.744 167 M HN 0.668 nan 8.290 nan 0.000 0.480 168 A N 0.875 123.826 122.820 0.217 0.000 2.363 168 A HA 0.460 4.780 4.320 -0.000 0.000 0.270 168 A C 0.899 178.721 177.584 0.397 0.000 1.121 168 A CA -0.492 51.715 52.037 0.284 0.000 0.800 168 A CB 0.389 19.520 19.000 0.218 0.000 1.052 168 A HN 0.658 nan 8.150 nan 0.000 0.493 169 V N 1.743 121.881 119.914 0.373 0.000 2.346 169 V HA -0.117 4.003 4.120 -0.000 0.000 0.244 169 V C 0.362 176.490 176.094 0.056 0.000 1.037 169 V CA 1.287 63.727 62.300 0.233 0.000 1.029 169 V CB -0.760 31.190 31.823 0.212 0.000 0.663 169 V HN 0.729 nan 8.190 nan 0.000 0.454 170 Y N 0.964 121.338 120.300 0.124 0.000 2.556 170 Y HA 0.375 4.925 4.550 -0.000 0.000 0.352 170 Y C 0.845 176.793 175.900 0.080 0.000 1.006 170 Y CA 0.122 58.271 58.100 0.081 0.000 1.277 170 Y CB 0.686 39.181 38.460 0.058 0.000 1.136 170 Y HN 0.030 nan 8.280 nan 0.000 0.523 171 S N 1.959 117.750 115.700 0.150 0.000 2.641 171 S HA 0.856 5.326 4.470 -0.000 0.000 0.261 171 S C 0.156 174.821 174.600 0.109 0.000 1.257 171 S CA 0.250 58.520 58.200 0.118 0.000 0.983 171 S CB 0.625 63.870 63.200 0.075 0.000 0.990 171 S HN 0.836 nan 8.310 nan 0.000 0.572 172 A N 0.664 123.531 122.820 0.077 0.000 3.287 172 A HA 0.532 4.852 4.320 -0.000 0.000 0.299 172 A C -1.542 176.069 177.584 0.045 0.000 1.086 172 A CA -0.670 51.405 52.037 0.063 0.000 0.586 172 A CB -0.012 19.027 19.000 0.065 0.000 1.539 172 A HN 0.595 nan 8.150 nan 0.000 0.694 173 E N 1.172 121.394 120.200 0.038 0.000 2.465 173 E HA 0.342 4.692 4.350 -0.000 0.000 0.260 173 E C 0.652 177.269 176.600 0.028 0.000 0.980 173 E CA 0.810 57.228 56.400 0.030 0.000 0.927 173 E CB 0.546 30.262 29.700 0.027 0.000 0.934 173 E HN 1.045 nan 8.360 nan 0.000 0.459 174 A N 4.041 126.874 122.820 0.021 0.000 2.581 174 A HA 0.004 4.324 4.320 -0.000 0.000 0.257 174 A C 0.590 178.184 177.584 0.017 0.000 1.022 174 A CA 0.815 52.859 52.037 0.012 0.000 0.812 174 A CB -0.062 18.939 19.000 0.002 0.000 0.918 174 A HN 0.464 nan 8.150 nan 0.000 0.516 175 T N 1.508 116.073 114.554 0.019 0.000 2.888 175 T HA 0.356 4.706 4.350 -0.000 0.000 0.288 175 T C 1.152 175.862 174.700 0.017 0.000 1.063 175 T CA -0.113 62.001 62.100 0.023 0.000 1.010 175 T CB 1.585 70.474 68.868 0.034 0.000 1.214 175 T HN 0.445 nan 8.240 nan 0.000 0.533 176 V N 1.787 121.713 119.914 0.019 0.000 3.141 176 V HA 0.002 4.122 4.120 -0.000 0.000 0.265 176 V C 1.543 177.644 176.094 0.011 0.000 1.126 176 V CA 1.623 63.930 62.300 0.012 0.000 1.141 176 V CB 0.216 32.048 31.823 0.015 0.000 0.743 176 V HN 0.695 nan 8.190 nan 0.000 0.492 177 V N -4.090 115.842 119.914 0.029 0.000 3.159 177 V HA 0.346 4.466 4.120 -0.000 0.000 0.333 177 V C 0.980 177.118 176.094 0.073 0.000 1.424 177 V CA 0.402 62.727 62.300 0.043 0.000 1.125 177 V CB -0.486 31.375 31.823 0.063 0.000 1.075 177 V HN 0.376 nan 8.190 nan 0.000 0.482 178 N N 0.572 119.309 118.700 0.062 0.000 2.428 178 N HA 0.226 4.966 4.740 -0.000 0.000 0.181 178 N C 0.200 175.757 175.510 0.078 0.000 1.028 178 N CA 1.118 54.217 53.050 0.080 0.000 0.877 178 N CB 1.124 39.639 38.487 0.048 0.000 1.064 178 N HN 0.510 nan 8.380 nan 0.000 0.434 179 V N -1.751 118.175 119.914 0.021 0.000 2.823 179 V HA 0.425 4.545 4.120 -0.000 0.000 0.312 179 V C 0.183 176.252 176.094 -0.042 0.000 1.072 179 V CA -0.715 61.569 62.300 -0.028 0.000 0.937 179 V CB 1.851 33.597 31.823 -0.130 0.000 1.013 179 V HN -0.147 nan 8.190 nan 0.000 0.430 180 S N 1.116 116.804 115.700 -0.020 0.000 2.629 180 S HA 0.638 5.108 4.470 -0.000 0.000 0.236 180 S C 0.567 175.197 174.600 0.049 0.000 1.010 180 S CA 0.720 58.935 58.200 0.025 0.000 0.981 180 S CB -0.444 62.814 63.200 0.097 0.000 0.919 180 S HN 2.004 nan 8.310 nan 0.000 0.514 181 G N 0.833 109.513 108.800 -0.199 0.000 2.295 181 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.195 181 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.195 181 G C -1.625 172.997 174.900 -0.463 0.000 1.269 181 G CA -0.603 44.277 45.100 -0.367 0.000 1.170 181 G HN 0.294 nan 8.290 nan 0.000 0.511 182 W N -0.625 120.693 121.300 0.031 0.000 3.033 182 W HA 0.678 5.338 4.660 -0.000 0.000 0.336 182 W C -0.695 175.895 176.519 0.117 0.000 1.173 182 W CA -0.793 56.581 57.345 0.049 0.000 1.185 182 W CB 1.895 31.341 29.460 -0.022 0.000 1.425 182 W HN 0.556 nan 8.180 nan 0.000 0.536 183 L N 2.663 124.093 121.223 0.345 0.000 2.333 183 L HA 0.455 4.795 4.340 -0.000 0.000 0.280 183 L C -0.617 176.352 176.870 0.165 0.000 1.004 183 L CA -0.198 54.812 54.840 0.284 0.000 0.820 183 L CB 1.598 43.773 42.059 0.193 0.000 1.247 183 L HN 0.550 nan 8.230 nan 0.000 0.416 184 Q N 3.532 123.392 119.800 0.100 0.000 2.413 184 Q HA 0.657 4.997 4.340 -0.000 0.000 0.276 184 Q C -1.519 174.414 176.000 -0.112 0.000 1.099 184 Q CA -0.878 54.885 55.803 -0.067 0.000 0.814 184 Q CB 3.457 32.078 28.738 -0.195 0.000 1.379 184 Q HN 0.425 nan 8.270 nan 0.000 0.436 185 V N 1.743 121.495 119.914 -0.271 0.000 2.577 185 V HA 0.475 4.595 4.120 -0.000 0.000 0.303 185 V C -1.445 174.434 176.094 -0.358 0.000 1.042 185 V CA -0.765 61.368 62.300 -0.279 0.000 0.872 185 V CB 0.983 32.534 31.823 -0.453 0.000 0.998 185 V HN 0.646 nan 8.190 nan 0.000 0.423 186 Y N 1.590 121.866 120.300 -0.040 0.000 2.587 186 Y HA 0.787 5.337 4.550 -0.000 0.000 0.337 186 Y C 0.477 176.420 175.900 0.072 0.000 1.065 186 Y CA -0.907 57.185 58.100 -0.015 0.000 1.126 186 Y CB 1.923 40.345 38.460 -0.063 0.000 1.279 186 Y HN 0.686 nan 8.280 nan 0.000 0.489 187 A N 2.120 125.050 122.820 0.184 0.000 2.252 187 A HA 0.360 4.680 4.320 -0.000 0.000 0.309 187 A C 0.495 178.018 177.584 -0.102 0.000 1.285 187 A CA -0.421 51.593 52.037 -0.037 0.000 0.900 187 A CB 0.141 19.110 19.000 -0.050 0.000 1.157 187 A HN 1.051 nan 8.150 nan 0.000 0.536 188 L N 2.067 123.166 121.223 -0.207 0.000 2.156 188 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 188 L C 1.194 177.948 176.870 -0.194 0.000 1.095 188 L CA 1.847 56.581 54.840 -0.177 0.000 0.770 188 L CB 0.090 42.038 42.059 -0.186 0.000 0.914 188 L HN 0.919 nan 8.230 nan 0.000 0.439 189 T N -4.024 110.367 114.554 -0.272 0.000 2.900 189 T HA 0.666 5.016 4.350 -0.000 0.000 0.303 189 T C -0.403 174.148 174.700 -0.249 0.000 1.142 189 T CA -0.467 61.497 62.100 -0.226 0.000 1.007 189 T CB 2.029 70.762 68.868 -0.225 0.000 1.156 189 T HN 0.067 nan 8.240 nan 0.000 0.490 190 A N 2.625 125.349 122.820 -0.160 0.000 2.296 190 A HA 0.616 4.936 4.320 -0.000 0.000 0.264 190 A C 0.536 178.038 177.584 -0.136 0.000 1.097 190 A CA -0.862 51.102 52.037 -0.122 0.000 0.811 190 A CB 0.059 19.019 19.000 -0.065 0.000 1.072 190 A HN 1.014 nan 8.150 nan 0.000 0.495 191 L N 0.998 122.174 121.223 -0.079 0.000 2.499 191 L HA 0.241 4.581 4.340 -0.000 0.000 0.273 191 L C 0.284 177.130 176.870 -0.041 0.000 1.195 191 L CA 1.144 55.956 54.840 -0.045 0.000 0.882 191 L CB 0.276 42.362 42.059 0.044 0.000 1.133 191 L HN 0.776 nan 8.230 nan 0.000 0.483 192 T N 4.075 118.600 114.554 -0.049 0.000 2.918 192 T HA 0.572 4.922 4.350 -0.000 0.000 0.286 192 T C -0.602 174.092 174.700 -0.010 0.000 1.026 192 T CA -0.243 61.835 62.100 -0.038 0.000 1.031 192 T CB 1.182 70.016 68.868 -0.057 0.000 1.046 192 T HN 0.856 nan 8.240 nan 0.000 0.479 193 S N 1.314 117.010 115.700 -0.006 0.000 2.638 193 S HA 0.428 4.898 4.470 -0.000 0.000 0.274 193 S C 1.028 175.627 174.600 -0.002 0.000 1.157 193 S CA -0.402 57.800 58.200 0.004 0.000 0.826 193 S CB 1.518 64.723 63.200 0.008 0.000 1.139 193 S HN 0.632 nan 8.310 nan 0.000 0.474 194 T N 1.285 115.839 114.554 0.001 0.000 2.951 194 T HA 0.150 4.500 4.350 -0.000 0.000 0.268 194 T C -0.450 174.248 174.700 -0.003 0.000 1.073 194 T CA 1.226 63.325 62.100 -0.002 0.000 1.134 194 T CB -0.300 68.569 68.868 0.001 0.000 0.884 194 T HN 0.562 nan 8.240 nan 0.000 0.479 195 D N -0.556 119.842 120.400 -0.003 0.000 2.591 195 D HA 0.175 4.815 4.640 -0.000 0.000 0.222 195 D C 0.167 176.465 176.300 -0.003 0.000 1.360 195 D CA -0.501 53.497 54.000 -0.004 0.000 0.967 195 D CB 0.697 41.495 40.800 -0.004 0.000 1.456 195 D HN -0.136 nan 8.370 nan 0.000 0.588 196 I N 3.022 123.590 120.570 -0.003 0.000 2.756 196 I HA -0.025 4.145 4.170 -0.000 0.000 0.262 196 I C 2.198 178.314 176.117 -0.002 0.000 1.225 196 I CA 1.078 62.377 61.300 -0.002 0.000 1.472 196 I CB -0.038 37.961 38.000 -0.003 0.000 1.094 196 I HN 0.555 nan 8.210 nan 0.000 0.454 197 A N -0.929 121.890 122.820 -0.003 0.000 2.016 197 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 197 A C 2.306 179.887 177.584 -0.004 0.000 1.162 197 A CA 1.383 53.419 52.037 -0.003 0.000 0.662 197 A CB -0.496 18.502 19.000 -0.003 0.000 0.812 197 A HN 0.220 nan 8.150 nan 0.000 0.450 198 V N 0.080 119.991 119.914 -0.006 0.000 2.426 198 V HA 0.033 4.153 4.120 -0.000 0.000 0.242 198 V C 0.331 176.418 176.094 -0.011 0.000 1.036 198 V CA 0.893 63.188 62.300 -0.008 0.000 1.044 198 V CB -0.424 31.394 31.823 -0.008 0.000 0.688 198 V HN 0.469 nan 8.190 nan 0.000 0.462 199 N N -0.202 118.493 118.700 -0.008 0.000 2.524 199 N HA 0.287 5.027 4.740 -0.000 0.000 0.261 199 N C 0.373 175.883 175.510 0.000 0.000 0.998 199 N CA 0.161 53.205 53.050 -0.009 0.000 0.915 199 N CB 1.877 40.359 38.487 -0.008 0.000 1.187 199 N HN 0.144 nan 8.380 nan 0.000 0.507 200 S N 1.995 117.695 115.700 -0.000 0.000 2.506 200 S HA 0.114 4.584 4.470 -0.000 0.000 0.219 200 S C 0.269 174.881 174.600 0.019 0.000 1.031 200 S CA 0.387 58.593 58.200 0.008 0.000 0.911 200 S CB 0.346 63.549 63.200 0.006 0.000 0.812 200 S HN 0.661 nan 8.310 nan 0.000 0.497 201 K N -0.838 119.570 120.400 0.013 0.000 2.536 201 K HA 0.709 5.029 4.320 -0.000 0.000 0.269 201 K C -0.620 175.975 176.600 -0.009 0.000 0.965 201 K CA -0.987 55.316 56.287 0.026 0.000 0.860 201 K CB 1.229 33.743 32.500 0.024 0.000 1.423 201 K HN 0.050 nan 8.250 nan 0.000 0.438 202 G N 1.579 110.390 108.800 0.019 0.000 2.638 202 G HA2 0.531 4.491 3.960 -0.000 0.000 0.302 202 G HA3 0.531 4.491 3.960 -0.000 0.000 0.302 202 G C -1.420 173.401 174.900 -0.130 0.000 1.365 202 G CA -1.060 43.971 45.100 -0.116 0.000 0.987 202 G HN 0.471 nan 8.290 nan 0.000 0.495 203 R N 0.625 120.911 120.500 -0.357 0.000 2.393 203 R HA 0.540 4.880 4.340 -0.000 0.000 0.310 203 R C -0.883 175.214 176.300 -0.338 0.000 0.968 203 R CA -0.734 55.135 56.100 -0.384 0.000 0.867 203 R CB 2.517 32.371 30.300 -0.743 0.000 1.124 203 R HN 0.272 nan 8.270 nan 0.000 0.450 204 V N 5.362 125.059 119.914 -0.361 0.000 2.350 204 V HA 0.250 4.370 4.120 -0.000 0.000 0.276 204 V C 0.259 176.230 176.094 -0.205 0.000 1.028 204 V CA -0.700 61.407 62.300 -0.323 0.000 0.860 204 V CB 1.124 32.457 31.823 -0.817 0.000 0.990 204 V HN 0.577 nan 8.190 nan 0.000 0.453 205 L N 5.277 126.508 121.223 0.015 0.000 2.380 205 L HA 0.484 4.824 4.340 -0.000 0.000 0.273 205 L C 0.020 176.996 176.870 0.177 0.000 1.138 205 L CA -0.130 54.799 54.840 0.149 0.000 0.832 205 L CB 1.435 43.586 42.059 0.154 0.000 1.124 205 L HN 0.536 nan 8.230 nan 0.000 0.454 206 V N 3.145 123.190 119.914 0.218 0.000 2.444 206 V HA 0.853 4.973 4.120 -0.000 0.000 0.294 206 V C -0.256 175.866 176.094 0.048 0.000 1.022 206 V CA -0.184 62.131 62.300 0.025 0.000 0.850 206 V CB 1.419 33.211 31.823 -0.052 0.000 0.992 206 V HN 0.830 nan 8.190 nan 0.000 0.426 207 A N 5.932 128.625 122.820 -0.212 0.000 2.356 207 A HA 0.962 5.282 4.320 -0.000 0.000 0.323 207 A C -0.787 176.544 177.584 -0.421 0.000 1.119 207 A CA -0.602 51.199 52.037 -0.394 0.000 0.790 207 A CB 2.060 20.661 19.000 -0.664 0.000 1.273 207 A HN 1.524 nan 8.150 nan 0.000 0.452 208 V N 0.150 119.811 119.914 -0.422 0.000 2.823 208 V HA 0.819 4.939 4.120 -0.000 0.000 0.312 208 V C 0.147 175.989 176.094 -0.421 0.000 1.072 208 V CA -0.574 61.360 62.300 -0.610 0.000 0.937 208 V CB 1.616 33.074 31.823 -0.610 0.000 1.013 208 V HN 0.859 nan 8.190 nan 0.000 0.430 209 S N 0.919 116.342 115.700 -0.462 0.000 2.595 209 S HA 0.841 5.311 4.470 -0.000 0.000 0.281 209 S C -0.144 174.208 174.600 -0.413 0.000 1.117 209 S CA -0.240 57.761 58.200 -0.331 0.000 0.873 209 S CB 1.949 65.000 63.200 -0.250 0.000 1.108 209 S HN 1.287 nan 8.310 nan 0.000 0.477 210 A N 1.187 123.782 122.820 -0.374 0.000 2.401 210 A HA 0.660 4.980 4.320 -0.000 0.000 0.259 210 A C 0.783 178.207 177.584 -0.266 0.000 1.103 210 A CA -0.019 51.708 52.037 -0.517 0.000 0.789 210 A CB -0.304 18.475 19.000 -0.368 0.000 1.035 210 A HN 0.893 nan 8.150 nan 0.000 0.491 211 G N 1.287 109.970 108.800 -0.196 0.000 2.651 211 G HA2 0.418 4.378 3.960 -0.000 0.000 0.260 211 G HA3 0.418 4.378 3.960 -0.000 0.000 0.260 211 G C -1.028 173.873 174.900 0.002 0.000 1.216 211 G CA -0.571 44.486 45.100 -0.072 0.000 0.913 211 G HN 0.525 nan 8.290 nan 0.000 0.535 212 P HA -0.074 nan 4.420 nan 0.000 0.220 212 P C 0.588 177.894 177.300 0.010 0.000 1.148 212 P CA 1.441 64.535 63.100 -0.010 0.000 0.803 212 P CB 0.170 31.850 31.700 -0.033 0.000 0.782 213 D N -1.792 118.618 120.400 0.016 0.000 2.340 213 D HA -0.008 4.632 4.640 -0.000 0.000 0.217 213 D C 0.316 176.621 176.300 0.009 0.000 1.081 213 D CA -0.765 53.225 54.000 -0.015 0.000 0.842 213 D CB -1.223 39.540 40.800 -0.062 0.000 0.934 213 D HN 0.113 nan 8.370 nan 0.000 0.511 214 F N 1.168 121.078 119.950 -0.066 0.000 2.471 214 F HA 0.373 4.900 4.527 -0.000 0.000 0.353 214 F C 0.387 176.166 175.800 -0.034 0.000 1.113 214 F CA 0.349 58.329 58.000 -0.032 0.000 1.262 214 F CB 0.945 39.941 39.000 -0.007 0.000 1.146 214 F HN -0.105 nan 8.300 nan 0.000 0.578 215 S N 4.601 119.950 115.700 -0.585 0.000 2.565 215 S HA 0.743 5.213 4.470 -0.000 0.000 0.269 215 S C -2.134 172.162 174.600 -0.508 0.000 1.153 215 S CA -0.691 57.278 58.200 -0.385 0.000 0.835 215 S CB 1.139 64.218 63.200 -0.202 0.000 1.122 215 S HN 0.483 nan 8.310 nan 0.000 0.462 216 L N 3.121 124.122 121.223 -0.371 0.000 2.408 216 L HA 0.737 5.077 4.340 -0.000 0.000 0.268 216 L C -0.487 176.098 176.870 -0.475 0.000 0.986 216 L CA -0.262 54.317 54.840 -0.434 0.000 0.820 216 L CB 1.867 43.519 42.059 -0.678 0.000 1.303 216 L HN 0.930 nan 8.230 nan 0.000 0.411 217 R N 1.244 121.538 120.500 -0.343 0.000 2.855 217 R HA 0.785 5.125 4.340 -0.000 0.000 0.266 217 R C -1.247 175.016 176.300 -0.062 0.000 1.034 217 R CA -0.968 54.929 56.100 -0.337 0.000 0.944 217 R CB 0.931 30.820 30.300 -0.686 0.000 1.219 217 R HN 0.494 nan 8.270 nan 0.000 0.474 218 H N -1.395 117.761 119.070 0.143 0.000 3.194 218 H HA -0.064 4.492 4.556 -0.000 0.000 0.347 218 H C -2.394 173.075 175.328 0.235 0.000 1.106 218 H CA 0.054 56.188 56.048 0.144 0.000 1.110 218 H CB -1.408 28.380 29.762 0.044 0.000 1.586 218 H HN 0.635 nan 8.280 nan 0.000 0.391 219 P HA 0.216 nan 4.420 nan 0.000 0.268 219 P C 0.108 177.399 177.300 -0.015 0.000 1.204 219 P CA -0.005 63.088 63.100 -0.012 0.000 0.768 219 P CB 1.403 33.084 31.700 -0.032 0.000 0.842 220 V N 2.771 122.642 119.914 -0.072 0.000 2.914 220 V HA 0.310 4.430 4.120 -0.000 0.000 0.314 220 V C 0.209 176.270 176.094 -0.056 0.000 1.084 220 V CA -0.747 61.525 62.300 -0.046 0.000 0.963 220 V CB 2.290 34.089 31.823 -0.040 0.000 1.025 220 V HN 0.454 nan 8.190 nan 0.000 0.432 221 D N 1.985 122.349 120.400 -0.059 0.000 2.304 221 D HA 0.263 4.903 4.640 -0.000 0.000 0.247 221 D C -0.316 175.938 176.300 -0.078 0.000 1.089 221 D CA -0.261 53.710 54.000 -0.049 0.000 0.910 221 D CB 1.588 42.364 40.800 -0.040 0.000 1.199 221 D HN 0.181 nan 8.370 nan 0.000 0.426 222 L N 4.052 125.236 121.223 -0.064 0.000 2.462 222 L HA 0.155 4.495 4.340 -0.000 0.000 0.272 222 L C -1.269 175.561 176.870 -0.067 0.000 1.166 222 L CA -0.714 54.083 54.840 -0.072 0.000 0.880 222 L CB 0.068 42.087 42.059 -0.066 0.000 1.142 222 L HN 0.268 nan 8.230 nan 0.000 0.473 223 P HA 0.236 nan 4.420 nan 0.000 0.284 223 P C -0.819 176.462 177.300 -0.032 0.000 1.292 223 P CA -0.800 62.259 63.100 -0.069 0.000 0.800 223 P CB 0.840 32.476 31.700 -0.106 0.000 1.188 224 D N 0.390 120.775 120.400 -0.024 0.000 2.506 224 D HA -0.007 4.633 4.640 -0.000 0.000 0.234 224 D C 0.611 176.912 176.300 0.002 0.000 1.143 224 D CA 0.540 54.534 54.000 -0.010 0.000 0.871 224 D CB 0.417 41.213 40.800 -0.008 0.000 1.190 224 D HN 0.211 nan 8.370 nan 0.000 0.459 225 K N 1.541 121.944 120.400 0.005 0.000 2.319 225 K HA 0.071 4.391 4.320 -0.000 0.000 0.265 225 K C 0.174 176.786 176.600 0.020 0.000 1.000 225 K CA 0.050 56.346 56.287 0.015 0.000 0.943 225 K CB 0.516 33.023 32.500 0.012 0.000 0.950 225 K HN 0.642 nan 8.250 nan 0.000 0.485 226 Q N 0.000 119.818 119.800 0.030 0.000 2.315 226 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 226 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 226 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 226 Q HN 0.000 nan 8.270 nan 0.000 0.481