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 1apy_1_C DATA FIRST_RESID 2 DATA SEQUENCE SPLPLVVNTW PFKNATEAAW RALASGGSAL DAVESGCAMc EREQcDGSVG DATA SEQUENCE FGGSPDELGE TTLDAMIMDG TTMDVGAVGD LRRIKNAIGV ARKVLEHTTH DATA SEQUENCE TLLVGESATT FAQSMGFINE DLSTSASQAL HSDWLARNcQ PNYWRNVIPD DATA SEQUENCE PSKYcGPYKP P 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.028 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 P HA 0.639 nan 4.420 nan 0.000 0.279 3 P C -1.082 176.263 177.300 0.075 0.000 1.252 3 P CA -0.341 62.789 63.100 0.051 0.000 0.811 3 P CB 0.852 32.586 31.700 0.056 0.000 1.035 4 L N 1.310 122.578 121.223 0.074 0.000 2.322 4 L HA 0.511 4.852 4.340 0.002 0.000 0.269 4 L C -1.861 175.070 176.870 0.101 0.000 1.012 4 L CA -2.070 52.821 54.840 0.086 0.000 0.815 4 L CB 0.768 42.853 42.059 0.044 0.000 1.295 4 L HN 0.344 nan 8.230 nan 0.000 0.438 5 P HA 0.414 nan 4.420 nan 0.000 0.274 5 P C -1.390 176.086 177.300 0.293 0.000 1.246 5 P CA -0.500 62.657 63.100 0.094 0.000 0.795 5 P CB 0.746 32.375 31.700 -0.117 0.000 1.006 6 L N 1.038 122.396 121.223 0.224 0.000 2.410 6 L HA 0.587 4.928 4.340 0.002 0.000 0.270 6 L C -1.500 175.491 176.870 0.202 0.000 0.983 6 L CA -0.598 54.372 54.840 0.216 0.000 0.822 6 L CB 2.120 44.243 42.059 0.108 0.000 1.285 6 L HN 0.101 nan 8.230 nan 0.000 0.409 7 V N 5.431 125.469 119.914 0.206 0.000 2.483 7 V HA 0.717 4.838 4.120 0.002 0.000 0.297 7 V C -0.765 175.375 176.094 0.075 0.000 1.027 7 V CA -0.584 61.814 62.300 0.164 0.000 0.855 7 V CB 1.886 33.864 31.823 0.257 0.000 0.995 7 V HN 0.570 nan 8.190 nan 0.000 0.424 8 V N 5.410 125.353 119.914 0.048 0.000 2.709 8 V HA 0.675 4.796 4.120 0.002 0.000 0.308 8 V C -0.564 175.531 176.094 0.002 0.000 1.062 8 V CA -0.670 61.634 62.300 0.006 0.000 0.901 8 V CB 2.152 33.967 31.823 -0.014 0.000 1.003 8 V HN 1.034 nan 8.190 nan 0.000 0.425 9 N N 0.984 119.672 118.700 -0.021 0.000 2.396 9 N HA 0.363 5.104 4.740 0.002 0.000 0.275 9 N C -0.605 174.835 175.510 -0.117 0.000 1.218 9 N CA -0.547 52.489 53.050 -0.023 0.000 0.812 9 N CB 2.461 40.983 38.487 0.058 0.000 1.592 9 N HN 0.601 nan 8.380 nan 0.000 0.480 10 T N -1.374 113.072 114.554 -0.180 0.000 2.926 10 T HA 0.301 4.652 4.350 0.002 0.000 0.307 10 T C -0.170 174.234 174.700 -0.493 0.000 1.059 10 T CA -0.155 61.668 62.100 -0.462 0.000 1.122 10 T CB -0.333 68.183 68.868 -0.587 0.000 0.972 10 T HN 0.706 nan 8.240 nan 0.000 0.545 11 W N 0.232 121.294 121.300 -0.396 0.000 3.078 11 W HA -0.094 4.567 4.660 0.001 0.000 0.450 11 W C -2.144 174.018 176.519 -0.596 0.000 1.571 11 W CA -0.398 56.547 57.345 -0.667 0.000 0.459 11 W CB -1.084 27.542 29.460 -1.391 0.000 2.859 11 W HN 0.637 nan 8.180 nan 0.000 0.416 12 P HA 0.057 nan 4.420 nan 0.000 0.228 12 P C -0.289 177.090 177.300 0.131 0.000 1.748 12 P CA 0.307 63.396 63.100 -0.019 0.000 0.909 12 P CB -0.648 31.075 31.700 0.038 0.000 1.882 13 F N 0.946 120.972 119.950 0.127 0.000 2.626 13 F HA 0.255 4.783 4.527 0.001 0.000 0.353 13 F C 1.904 177.742 175.800 0.064 0.000 1.230 13 F CA -1.296 56.759 58.000 0.092 0.000 1.298 13 F CB -0.242 38.825 39.000 0.111 0.000 1.670 13 F HN 0.066 nan 8.300 nan 0.000 0.633 14 K N 1.186 121.714 120.400 0.213 0.000 2.127 14 K HA -0.251 4.070 4.320 0.002 0.000 0.208 14 K C 1.653 178.319 176.600 0.110 0.000 1.047 14 K CA 1.802 58.161 56.287 0.121 0.000 0.927 14 K CB 0.098 32.645 32.500 0.078 0.000 0.716 14 K HN 0.301 nan 8.250 nan 0.000 0.450 15 N N 0.395 119.163 118.700 0.112 0.000 2.223 15 N HA -0.141 4.600 4.740 0.002 0.000 0.185 15 N C 1.614 177.184 175.510 0.099 0.000 1.016 15 N CA 1.263 54.365 53.050 0.086 0.000 0.863 15 N CB -0.218 38.304 38.487 0.059 0.000 0.983 15 N HN 0.349 nan 8.380 nan 0.000 0.429 16 A N 0.586 123.485 122.820 0.131 0.000 1.929 16 A HA -0.062 4.259 4.320 0.002 0.000 0.216 16 A C 2.325 179.991 177.584 0.137 0.000 1.176 16 A CA 1.634 53.752 52.037 0.136 0.000 0.628 16 A CB -0.840 18.271 19.000 0.184 0.000 0.816 16 A HN 0.295 nan 8.150 nan 0.000 0.444 17 T N -0.265 114.370 114.554 0.134 0.000 2.708 17 T HA -0.151 4.200 4.350 0.002 0.000 0.266 17 T C 1.852 176.636 174.700 0.140 0.000 1.037 17 T CA 1.664 63.834 62.100 0.117 0.000 1.146 17 T CB -0.255 68.652 68.868 0.065 0.000 0.865 17 T HN 0.549 nan 8.240 nan 0.000 0.435 18 E N 1.501 121.770 120.200 0.115 0.000 2.051 18 E HA -0.033 4.318 4.350 0.002 0.000 0.192 18 E C 2.303 179.007 176.600 0.172 0.000 0.991 18 E CA 1.282 57.762 56.400 0.134 0.000 0.799 18 E CB -0.624 29.130 29.700 0.090 0.000 0.748 18 E HN 0.460 nan 8.360 nan 0.000 0.449 19 A N 0.611 123.511 122.820 0.132 0.000 1.902 19 A HA -0.107 4.214 4.320 0.002 0.000 0.217 19 A C 2.407 180.065 177.584 0.123 0.000 1.181 19 A CA 2.175 54.280 52.037 0.113 0.000 0.623 19 A CB -0.992 18.062 19.000 0.090 0.000 0.818 19 A HN 0.372 nan 8.150 nan 0.000 0.443 20 A N -1.545 121.363 122.820 0.147 0.000 1.898 20 A HA -0.163 4.158 4.320 0.002 0.000 0.216 20 A C 2.137 179.823 177.584 0.169 0.000 1.181 20 A CA 1.272 53.393 52.037 0.140 0.000 0.620 20 A CB -0.899 18.190 19.000 0.149 0.000 0.819 20 A HN 0.838 nan 8.150 nan 0.000 0.442 21 W N 0.793 122.109 121.300 0.027 0.000 2.363 21 W HA -0.161 4.500 4.660 0.001 0.000 0.296 21 W C 2.325 178.855 176.519 0.019 0.000 1.212 21 W CA 1.769 59.126 57.345 0.021 0.000 1.260 21 W CB -0.188 29.284 29.460 0.021 0.000 1.131 21 W HN 0.404 nan 8.180 nan 0.000 0.530 22 R N 0.611 121.213 120.500 0.170 0.000 2.096 22 R HA -0.139 4.202 4.340 0.002 0.000 0.235 22 R C 2.411 178.694 176.300 -0.029 0.000 1.127 22 R CA 1.757 57.896 56.100 0.066 0.000 0.968 22 R CB -0.554 29.806 30.300 0.100 0.000 0.861 22 R HN 0.078 nan 8.270 nan 0.000 0.440 23 A N 0.860 123.668 122.820 -0.019 0.000 1.898 23 A HA -0.105 4.215 4.320 0.002 0.000 0.216 23 A C 2.135 179.658 177.584 -0.102 0.000 1.181 23 A CA 1.052 53.066 52.037 -0.039 0.000 0.620 23 A CB -0.454 18.541 19.000 -0.008 0.000 0.819 23 A HN 0.324 nan 8.150 nan 0.000 0.442 24 L N -0.786 120.330 121.223 -0.179 0.000 2.056 24 L HA -0.162 4.179 4.340 0.002 0.000 0.207 24 L C 3.045 179.731 176.870 -0.307 0.000 1.078 24 L CA 0.987 55.668 54.840 -0.266 0.000 0.749 24 L CB -0.502 41.310 42.059 -0.412 0.000 0.901 24 L HN 0.426 nan 8.230 nan 0.000 0.433 25 A N -0.935 121.660 122.820 -0.375 0.000 2.019 25 A HA -0.154 4.167 4.320 0.002 0.000 0.219 25 A C 2.352 179.850 177.584 -0.142 0.000 1.164 25 A CA 1.886 53.753 52.037 -0.283 0.000 0.644 25 A CB -0.386 18.472 19.000 -0.236 0.000 0.805 25 A HN 0.384 nan 8.150 nan 0.000 0.449 26 S N -2.001 113.633 115.700 -0.109 0.000 2.593 26 S HA 0.367 4.838 4.470 0.002 0.000 0.217 26 S C 1.354 175.916 174.600 -0.063 0.000 0.966 26 S CA 0.800 58.961 58.200 -0.064 0.000 0.914 26 S CB 0.268 63.443 63.200 -0.041 0.000 0.776 26 S HN 1.539 nan 8.310 nan 0.000 0.523 27 G N 1.026 109.775 108.800 -0.085 0.000 2.184 27 G HA2 -0.127 3.833 3.960 0.002 0.000 0.206 27 G HA3 -0.127 3.833 3.960 0.002 0.000 0.206 27 G C 0.308 175.170 174.900 -0.063 0.000 0.995 27 G CA -0.441 44.616 45.100 -0.071 0.000 0.651 27 G HN 0.763 nan 8.290 nan 0.000 0.511 28 G N 0.634 109.395 108.800 -0.066 0.000 2.544 28 G HA2 0.585 4.546 3.960 0.002 0.000 0.242 28 G HA3 0.585 4.546 3.960 0.002 0.000 0.242 28 G C 0.776 175.643 174.900 -0.054 0.000 1.247 28 G CA 1.049 46.119 45.100 -0.049 0.000 0.840 28 G HN 1.562 nan 8.290 nan 0.000 0.578 29 S N 0.369 116.047 115.700 -0.036 0.000 2.641 29 S HA 0.488 4.959 4.470 0.002 0.000 0.261 29 S C 1.802 176.387 174.600 -0.026 0.000 1.257 29 S CA 0.147 58.328 58.200 -0.032 0.000 0.983 29 S CB 1.287 64.475 63.200 -0.020 0.000 0.990 29 S HN 1.265 nan 8.310 nan 0.000 0.572 30 A N 0.224 123.033 122.820 -0.019 0.000 1.972 30 A HA 0.045 4.366 4.320 0.002 0.000 0.219 30 A C 2.163 179.750 177.584 0.005 0.000 1.169 30 A CA 1.207 53.240 52.037 -0.006 0.000 0.635 30 A CB -1.115 17.884 19.000 -0.002 0.000 0.810 30 A HN 0.786 nan 8.150 nan 0.000 0.446 31 L N -0.604 120.621 121.223 0.004 0.000 2.093 31 L HA -0.167 4.174 4.340 0.002 0.000 0.208 31 L C 2.032 178.913 176.870 0.018 0.000 1.085 31 L CA 1.319 56.166 54.840 0.012 0.000 0.755 31 L CB -0.615 41.448 42.059 0.008 0.000 0.904 31 L HN 0.319 nan 8.230 nan 0.000 0.435 32 D N 0.272 120.679 120.400 0.010 0.000 2.117 32 D HA -0.154 4.487 4.640 0.002 0.000 0.197 32 D C 2.213 178.526 176.300 0.021 0.000 0.987 32 D CA 1.509 55.517 54.000 0.014 0.000 0.829 32 D CB 0.015 40.815 40.800 0.001 0.000 0.961 32 D HN 0.312 nan 8.370 nan 0.000 0.460 33 A N 0.820 123.649 122.820 0.015 0.000 1.858 33 A HA -0.140 4.181 4.320 0.002 0.000 0.216 33 A C 2.588 180.203 177.584 0.052 0.000 1.190 33 A CA 1.407 53.462 52.037 0.030 0.000 0.617 33 A CB -0.847 18.165 19.000 0.020 0.000 0.827 33 A HN 0.135 nan 8.150 nan 0.000 0.443 34 V N 0.203 120.145 119.914 0.047 0.000 2.287 34 V HA -0.295 3.826 4.120 0.002 0.000 0.248 34 V C 2.559 178.689 176.094 0.059 0.000 1.053 34 V CA 2.387 64.720 62.300 0.055 0.000 1.027 34 V CB -0.827 31.023 31.823 0.044 0.000 0.646 34 V HN 0.776 nan 8.190 nan 0.000 0.447 35 E N 0.199 120.431 120.200 0.054 0.000 2.085 35 E HA -0.216 4.135 4.350 0.002 0.000 0.194 35 E C 2.326 178.966 176.600 0.066 0.000 0.994 35 E CA 1.723 58.159 56.400 0.061 0.000 0.801 35 E CB -0.085 29.651 29.700 0.061 0.000 0.743 35 E HN 0.614 nan 8.360 nan 0.000 0.453 36 S N -0.137 115.600 115.700 0.061 0.000 2.356 36 S HA -0.105 4.366 4.470 0.002 0.000 0.223 36 S C 1.911 176.555 174.600 0.073 0.000 1.032 36 S CA 0.994 59.231 58.200 0.063 0.000 1.005 36 S CB -0.519 62.715 63.200 0.056 0.000 0.867 36 S HN 0.533 nan 8.310 nan 0.000 0.449 37 G N 0.419 109.268 108.800 0.082 0.000 2.418 37 G HA2 -0.220 3.741 3.960 0.002 0.000 0.217 37 G HA3 -0.220 3.741 3.960 0.002 0.000 0.217 37 G C 1.568 176.526 174.900 0.096 0.000 1.158 37 G CA 1.199 46.357 45.100 0.097 0.000 0.771 37 G HN 0.569 nan 8.290 nan 0.000 0.545 38 C N 0.777 120.130 119.300 0.089 0.000 2.457 38 C HA 0.302 4.763 4.460 0.002 0.000 0.278 38 C C 3.508 178.541 174.990 0.071 0.000 1.309 38 C CA 0.574 59.644 59.018 0.086 0.000 1.735 38 C CB -0.801 26.988 27.740 0.080 0.000 1.992 38 C HN 0.557 nan 8.230 nan 0.000 0.493 39 A N 0.014 122.876 122.820 0.071 0.000 2.019 39 A HA -0.205 4.116 4.320 0.002 0.000 0.219 39 A C 2.026 179.648 177.584 0.063 0.000 1.164 39 A CA 1.915 53.996 52.037 0.072 0.000 0.644 39 A CB -0.537 18.510 19.000 0.079 0.000 0.805 39 A HN 0.493 nan 8.150 nan 0.000 0.449 40 M N -0.627 119.008 119.600 0.057 0.000 2.117 40 M HA -0.106 4.375 4.480 0.002 0.000 0.262 40 M C 2.022 178.332 176.300 0.016 0.000 1.065 40 M CA 1.625 56.952 55.300 0.045 0.000 1.114 40 M CB -1.032 31.600 32.600 0.054 0.000 1.361 40 M HN 0.414 nan 8.290 nan 0.000 0.408 41 c N 0.287 118.887 118.600 -0.000 0.000 2.448 41 c HA -0.043 4.528 4.570 0.002 0.000 0.280 41 c C 2.361 176.415 174.090 -0.060 0.000 1.398 41 c CA 0.725 57.004 56.329 -0.083 0.000 1.774 41 c CB -1.145 41.298 42.510 -0.111 0.000 1.888 41 c HN 0.598 nan 8.230 nan 0.000 0.519 42 E N 0.164 120.373 120.200 0.015 0.000 2.072 42 E HA -0.134 4.217 4.350 0.002 0.000 0.190 42 E C 2.413 179.085 176.600 0.121 0.000 0.982 42 E CA 0.849 57.287 56.400 0.064 0.000 0.803 42 E CB -0.092 29.664 29.700 0.094 0.000 0.755 42 E HN 0.563 nan 8.360 nan 0.000 0.453 43 R N 0.892 121.456 120.500 0.107 0.000 2.066 43 R HA -0.094 4.247 4.340 0.002 0.000 0.232 43 R C 1.835 178.195 176.300 0.100 0.000 1.131 43 R CA 1.166 57.353 56.100 0.145 0.000 0.955 43 R CB -0.053 30.301 30.300 0.090 0.000 0.851 43 R HN 0.188 nan 8.270 nan 0.000 0.432 44 E N 0.792 120.996 120.200 0.006 0.000 2.502 44 E HA -0.065 4.286 4.350 0.002 0.000 0.194 44 E C -0.365 176.154 176.600 -0.135 0.000 1.062 44 E CA -0.048 56.320 56.400 -0.053 0.000 0.867 44 E CB 0.231 29.889 29.700 -0.070 0.000 0.888 44 E HN 0.256 nan 8.360 nan 0.000 0.510 45 Q N -0.327 119.378 119.800 -0.158 0.000 2.435 45 Q HA -0.204 4.137 4.340 0.002 0.000 0.312 45 Q C -0.650 175.182 176.000 -0.279 0.000 1.333 45 Q CA 0.038 55.692 55.803 -0.248 0.000 0.883 45 Q CB -2.506 26.014 28.738 -0.363 0.000 1.170 45 Q HN 0.356 nan 8.270 nan 0.000 0.443 46 c N 1.447 119.824 118.600 -0.371 0.000 2.409 46 c HA -0.053 4.518 4.570 0.002 0.000 0.399 46 c C 1.541 175.323 174.090 -0.513 0.000 1.505 46 c CA 0.830 56.767 56.329 -0.653 0.000 1.435 46 c CB -1.303 40.411 42.510 -1.326 0.000 2.462 46 c HN 0.923 nan 8.230 nan 0.000 0.619 47 D N 1.141 121.349 120.400 -0.321 0.000 3.039 47 D HA -0.181 4.460 4.640 0.002 0.000 0.222 47 D C 1.202 177.410 176.300 -0.154 0.000 1.179 47 D CA 1.987 55.895 54.000 -0.153 0.000 0.880 47 D CB -1.053 39.723 40.800 -0.041 0.000 1.115 47 D HN 1.348 nan 8.370 nan 0.000 0.416 48 G N -0.933 107.758 108.800 -0.182 0.000 2.180 48 G HA2 -0.362 3.599 3.960 0.002 0.000 0.263 48 G HA3 -0.362 3.599 3.960 0.002 0.000 0.263 48 G C 0.777 175.594 174.900 -0.138 0.000 0.989 48 G CA 1.180 46.181 45.100 -0.165 0.000 0.692 48 G HN 1.327 nan 8.290 nan 0.000 0.526 49 S N -1.789 113.834 115.700 -0.129 0.000 2.593 49 S HA 0.642 5.113 4.470 0.002 0.000 0.236 49 S C 0.205 174.773 174.600 -0.053 0.000 0.991 49 S CA 0.370 58.522 58.200 -0.079 0.000 0.963 49 S CB 1.063 64.227 63.200 -0.059 0.000 0.865 49 S HN 0.966 nan 8.310 nan 0.000 0.488 50 V N 0.803 120.660 119.914 -0.095 0.000 2.808 50 V HA 0.820 4.941 4.120 0.002 0.000 0.308 50 V C 0.634 176.680 176.094 -0.079 0.000 1.099 50 V CA 0.027 62.289 62.300 -0.063 0.000 0.920 50 V CB 0.804 32.584 31.823 -0.073 0.000 1.014 50 V HN 0.760 nan 8.190 nan 0.000 0.425 51 G N 3.349 112.142 108.800 -0.011 0.000 2.782 51 G HA2 -0.031 3.930 3.960 0.002 0.000 0.228 51 G HA3 -0.031 3.930 3.960 0.002 0.000 0.228 51 G C -0.461 174.462 174.900 0.039 0.000 1.372 51 G CA -0.058 45.077 45.100 0.057 0.000 0.862 51 G HN 1.883 nan 8.290 nan 0.000 0.547 52 F N -0.365 119.572 119.950 -0.023 0.000 2.514 52 F HA 0.459 4.987 4.527 0.001 0.000 0.309 52 F C 1.695 177.479 175.800 -0.026 0.000 1.279 52 F CA 0.104 58.091 58.000 -0.021 0.000 1.304 52 F CB -0.448 38.545 39.000 -0.012 0.000 1.223 52 F HN 2.389 nan 8.300 nan 0.000 0.563 53 G N -0.283 108.455 108.800 -0.104 0.000 2.258 53 G HA2 0.157 4.118 3.960 0.002 0.000 0.274 53 G HA3 0.157 4.118 3.960 0.002 0.000 0.274 53 G C 0.096 174.877 174.900 -0.197 0.000 1.021 53 G CA 0.324 45.297 45.100 -0.212 0.000 0.798 53 G HN 1.740 nan 8.290 nan 0.000 0.507 54 G N -2.335 106.383 108.800 -0.137 0.000 2.690 54 G HA2 0.690 4.651 3.960 0.002 0.000 0.291 54 G HA3 0.690 4.651 3.960 0.002 0.000 0.291 54 G C 0.282 175.134 174.900 -0.080 0.000 1.403 54 G CA 0.500 45.530 45.100 -0.116 0.000 0.864 54 G HN 1.435 nan 8.290 nan 0.000 0.480 55 S N 0.969 116.624 115.700 -0.076 0.000 3.447 55 S HA -0.134 4.337 4.470 0.002 0.000 0.371 55 S C -1.755 172.795 174.600 -0.085 0.000 0.951 55 S CA 0.701 58.857 58.200 -0.075 0.000 1.269 55 S CB -1.416 61.744 63.200 -0.066 0.000 0.919 55 S HN 0.751 nan 8.310 nan 0.000 0.516 56 P HA 0.186 nan 4.420 nan 0.000 0.268 56 P C 0.291 177.491 177.300 -0.166 0.000 1.205 56 P CA -0.146 62.885 63.100 -0.114 0.000 0.771 56 P CB 0.499 32.142 31.700 -0.095 0.000 0.858 57 D N 1.334 121.643 120.400 -0.151 0.000 2.376 57 D HA 0.001 4.642 4.640 0.002 0.000 0.268 57 D C 1.123 177.307 176.300 -0.193 0.000 1.252 57 D CA -0.193 53.722 54.000 -0.140 0.000 1.041 57 D CB -0.091 40.673 40.800 -0.061 0.000 1.109 57 D HN 0.367 nan 8.370 nan 0.000 0.552 58 E N -1.142 119.018 120.200 -0.066 0.000 2.153 58 E HA -0.080 4.271 4.350 0.002 0.000 0.194 58 E C 1.767 178.523 176.600 0.261 0.000 0.988 58 E CA 0.679 57.149 56.400 0.117 0.000 0.811 58 E CB -0.142 29.804 29.700 0.410 0.000 0.746 58 E HN 0.395 nan 8.360 nan 0.000 0.466 59 L N -0.626 120.633 121.223 0.060 0.000 2.592 59 L HA 0.154 4.495 4.340 0.002 0.000 0.227 59 L C 1.372 178.038 176.870 -0.340 0.000 1.127 59 L CA 0.496 55.333 54.840 -0.004 0.000 0.884 59 L CB 0.051 42.126 42.059 0.027 0.000 1.065 59 L HN 0.298 nan 8.230 nan 0.000 0.457 60 G N 0.787 109.234 108.800 -0.589 0.000 2.157 60 G HA2 -0.283 3.678 3.960 0.002 0.000 0.239 60 G HA3 -0.283 3.678 3.960 0.002 0.000 0.239 60 G C 0.127 174.869 174.900 -0.262 0.000 0.982 60 G CA 0.090 44.767 45.100 -0.705 0.000 0.650 60 G HN 0.453 nan 8.290 nan 0.000 0.527 61 E N 0.753 120.855 120.200 -0.163 0.000 2.249 61 E HA 0.549 4.900 4.350 0.002 0.000 0.280 61 E C -0.374 176.190 176.600 -0.060 0.000 1.016 61 E CA -0.310 56.043 56.400 -0.078 0.000 0.830 61 E CB 0.684 30.358 29.700 -0.044 0.000 1.081 61 E HN 0.058 nan 8.360 nan 0.000 0.395 62 T N 3.501 118.038 114.554 -0.028 0.000 2.744 62 T HA 0.279 4.630 4.350 0.002 0.000 0.291 62 T C -0.537 174.162 174.700 -0.001 0.000 0.957 62 T CA -0.499 61.591 62.100 -0.016 0.000 1.002 62 T CB 0.874 69.750 68.868 0.012 0.000 0.919 62 T HN 0.536 nan 8.240 nan 0.000 0.468 63 T N 2.229 116.775 114.554 -0.012 0.000 2.841 63 T HA 0.735 5.085 4.350 0.002 0.000 0.283 63 T C -0.384 174.311 174.700 -0.008 0.000 1.000 63 T CA -0.992 61.104 62.100 -0.008 0.000 0.977 63 T CB 0.790 69.648 68.868 -0.015 0.000 0.979 63 T HN 0.337 nan 8.240 nan 0.000 0.446 64 L N 2.178 123.400 121.223 -0.002 0.000 2.334 64 L HA 0.670 5.011 4.340 0.002 0.000 0.275 64 L C -0.531 176.333 176.870 -0.010 0.000 1.036 64 L CA -1.088 53.751 54.840 -0.001 0.000 0.807 64 L CB 1.214 43.281 42.059 0.014 0.000 1.231 64 L HN 0.648 nan 8.230 nan 0.000 0.438 65 D N 1.798 122.193 120.400 -0.008 0.000 2.646 65 D HA 0.760 5.401 4.640 0.002 0.000 0.245 65 D C -0.806 175.493 176.300 -0.001 0.000 1.099 65 D CA -0.203 53.790 54.000 -0.012 0.000 0.849 65 D CB 2.522 43.313 40.800 -0.016 0.000 1.448 65 D HN 0.661 nan 8.370 nan 0.000 0.489 66 A N 1.379 124.197 122.820 -0.004 0.000 2.604 66 A HA 0.779 5.100 4.320 0.002 0.000 0.295 66 A C -1.224 176.360 177.584 0.001 0.000 1.067 66 A CA -0.839 51.202 52.037 0.006 0.000 0.683 66 A CB 1.699 20.706 19.000 0.010 0.000 1.281 66 A HN 0.613 nan 8.150 nan 0.000 0.407 67 M N 0.799 120.404 119.600 0.009 0.000 2.520 67 M HA 0.872 5.353 4.480 0.002 0.000 0.280 67 M C -1.856 174.452 176.300 0.015 0.000 1.232 67 M CA -0.519 54.784 55.300 0.006 0.000 0.892 67 M CB 1.951 34.550 32.600 -0.001 0.000 1.728 67 M HN 0.864 nan 8.290 nan 0.000 0.475 68 I N 2.577 123.154 120.570 0.013 0.000 2.569 68 I HA 0.661 4.832 4.170 0.002 0.000 0.290 68 I C -1.992 174.131 176.117 0.010 0.000 1.088 68 I CA -0.879 60.431 61.300 0.017 0.000 1.047 68 I CB 2.261 40.276 38.000 0.026 0.000 1.237 68 I HN 1.038 nan 8.210 nan 0.000 0.421 69 M N 7.056 126.661 119.600 0.009 0.000 2.326 69 M HA 0.401 4.882 4.480 0.002 0.000 0.306 69 M C -1.721 174.581 176.300 0.003 0.000 1.054 69 M CA -0.548 54.754 55.300 0.003 0.000 0.922 69 M CB 1.536 34.137 32.600 0.001 0.000 1.632 69 M HN 0.489 nan 8.290 nan 0.000 0.436 70 D N 3.056 123.456 120.400 -0.000 0.000 2.347 70 D HA 0.310 4.951 4.640 0.002 0.000 0.235 70 D C 0.905 177.203 176.300 -0.003 0.000 1.149 70 D CA 0.106 54.104 54.000 -0.002 0.000 0.850 70 D CB 1.630 42.426 40.800 -0.006 0.000 1.061 70 D HN 0.861 nan 8.370 nan 0.000 0.487 71 G N 2.719 111.517 108.800 -0.002 0.000 2.598 71 G HA2 -0.152 3.809 3.960 0.002 0.000 0.215 71 G HA3 -0.152 3.809 3.960 0.002 0.000 0.215 71 G C 1.249 176.147 174.900 -0.004 0.000 1.131 71 G CA 0.594 45.692 45.100 -0.003 0.000 0.785 71 G HN 0.519 nan 8.290 nan 0.000 0.539 72 T N 0.546 115.097 114.554 -0.005 0.000 2.814 72 T HA -0.068 4.283 4.350 0.002 0.000 0.254 72 T C 2.737 177.433 174.700 -0.006 0.000 1.037 72 T CA 1.796 63.893 62.100 -0.006 0.000 1.143 72 T CB -0.295 68.569 68.868 -0.007 0.000 0.866 72 T HN 0.467 nan 8.240 nan 0.000 0.431 73 T N -0.472 114.078 114.554 -0.007 0.000 3.037 73 T HA 0.278 4.629 4.350 0.002 0.000 0.251 73 T C 1.113 175.808 174.700 -0.007 0.000 1.079 73 T CA 0.027 62.123 62.100 -0.008 0.000 1.067 73 T CB -0.344 68.518 68.868 -0.010 0.000 0.948 73 T HN 0.264 nan 8.240 nan 0.000 0.496 74 M N 0.943 120.539 119.600 -0.006 0.000 2.818 74 M HA -0.128 4.353 4.480 0.002 0.000 0.204 74 M C -0.972 175.325 176.300 -0.006 0.000 0.552 74 M CA 0.221 55.517 55.300 -0.006 0.000 0.687 74 M CB -1.650 30.947 32.600 -0.006 0.000 2.512 74 M HN 0.233 nan 8.290 nan 0.000 0.563 75 D N 0.301 120.697 120.400 -0.007 0.000 2.304 75 D HA 0.620 5.261 4.640 0.002 0.000 0.247 75 D C -0.394 175.902 176.300 -0.006 0.000 1.089 75 D CA 0.158 54.153 54.000 -0.008 0.000 0.910 75 D CB 1.229 42.022 40.800 -0.012 0.000 1.199 75 D HN 0.037 nan 8.370 nan 0.000 0.426 76 V N 0.784 120.694 119.914 -0.006 0.000 2.841 76 V HA 0.780 4.901 4.120 0.002 0.000 0.310 76 V C 0.349 176.439 176.094 -0.006 0.000 1.090 76 V CA -0.935 61.362 62.300 -0.005 0.000 0.930 76 V CB 2.244 34.063 31.823 -0.006 0.000 1.014 76 V HN 0.601 nan 8.190 nan 0.000 0.425 77 G N 1.711 110.509 108.800 -0.004 0.000 2.609 77 G HA2 0.862 4.823 3.960 0.002 0.000 0.308 77 G HA3 0.862 4.823 3.960 0.002 0.000 0.308 77 G C -0.904 173.990 174.900 -0.010 0.000 1.369 77 G CA -0.060 45.037 45.100 -0.005 0.000 0.958 77 G HN 1.244 nan 8.290 nan 0.000 0.499 78 A N 0.811 123.614 122.820 -0.028 0.000 2.606 78 A HA 0.906 5.227 4.320 0.002 0.000 0.293 78 A C -0.850 176.703 177.584 -0.052 0.000 1.082 78 A CA -0.401 51.617 52.037 -0.031 0.000 0.685 78 A CB 1.805 20.788 19.000 -0.029 0.000 1.284 78 A HN 2.154 nan 8.150 nan 0.000 0.408 79 V N -1.432 118.456 119.914 -0.043 0.000 2.841 79 V HA 0.989 5.110 4.120 0.002 0.000 0.310 79 V C -0.049 176.021 176.094 -0.040 0.000 1.090 79 V CA -0.016 62.254 62.300 -0.050 0.000 0.930 79 V CB 1.410 33.206 31.823 -0.045 0.000 1.014 79 V HN 1.893 nan 8.190 nan 0.000 0.425 80 G N 0.948 109.722 108.800 -0.043 0.000 2.591 80 G HA2 0.584 4.545 3.960 0.002 0.000 0.306 80 G HA3 0.584 4.545 3.960 0.002 0.000 0.306 80 G C -0.414 174.466 174.900 -0.034 0.000 1.334 80 G CA 0.058 45.136 45.100 -0.037 0.000 0.981 80 G HN 1.540 nan 8.290 nan 0.000 0.491 81 D N -0.905 119.477 120.400 -0.029 0.000 2.723 81 D HA -0.189 4.452 4.640 0.002 0.000 0.236 81 D C 0.126 176.416 176.300 -0.017 0.000 1.138 81 D CA 0.467 54.452 54.000 -0.024 0.000 0.676 81 D CB -0.952 39.833 40.800 -0.025 0.000 1.069 81 D HN 0.463 nan 8.370 nan 0.000 0.430 82 L N 0.856 122.068 121.223 -0.018 0.000 2.410 82 L HA 0.359 4.700 4.340 0.002 0.000 0.273 82 L C 0.284 177.150 176.870 -0.007 0.000 1.144 82 L CA 0.484 55.315 54.840 -0.015 0.000 0.863 82 L CB 0.483 42.526 42.059 -0.026 0.000 1.140 82 L HN 0.120 nan 8.230 nan 0.000 0.463 83 R N 5.097 125.596 120.500 -0.001 0.000 2.514 83 R HA 0.567 4.908 4.340 0.002 0.000 0.301 83 R C -0.054 176.251 176.300 0.008 0.000 0.962 83 R CA -0.853 55.250 56.100 0.005 0.000 0.882 83 R CB 1.168 31.471 30.300 0.006 0.000 1.143 83 R HN 0.594 nan 8.270 nan 0.000 0.452 84 R N 1.044 121.550 120.500 0.011 0.000 3.651 84 R HA -0.154 4.187 4.340 0.002 0.000 0.292 84 R C -0.669 175.635 176.300 0.007 0.000 1.161 84 R CA 0.713 56.819 56.100 0.009 0.000 0.787 84 R CB -1.264 29.042 30.300 0.009 0.000 1.249 84 R HN 0.466 nan 8.270 nan 0.000 0.476 85 I N -0.084 120.489 120.570 0.005 0.000 2.548 85 I HA 0.123 4.294 4.170 0.002 0.000 0.287 85 I C 1.113 177.234 176.117 0.007 0.000 1.103 85 I CA -0.643 60.660 61.300 0.005 0.000 1.049 85 I CB 1.848 39.827 38.000 -0.036 0.000 1.232 85 I HN 0.000 nan 8.210 nan 0.000 0.429 86 K N 2.897 123.304 120.400 0.011 0.000 2.076 86 K HA -0.015 4.306 4.320 0.002 0.000 0.204 86 K C 0.973 177.612 176.600 0.064 0.000 1.051 86 K CA 0.839 57.141 56.287 0.026 0.000 0.949 86 K CB 0.164 32.619 32.500 -0.075 0.000 0.726 86 K HN 0.470 nan 8.250 nan 0.000 0.443 87 N N 0.860 119.609 118.700 0.082 0.000 3.124 87 N HA 0.090 4.831 4.740 0.002 0.000 0.284 87 N C 0.601 176.108 175.510 -0.005 0.000 1.209 87 N CA -0.414 52.696 53.050 0.101 0.000 1.149 87 N CB 0.544 39.182 38.487 0.252 0.000 1.434 87 N HN 0.135 nan 8.380 nan 0.000 0.529 88 A N 2.970 125.786 122.820 -0.007 0.000 1.883 88 A HA -0.175 4.146 4.320 0.002 0.000 0.217 88 A C 1.947 179.510 177.584 -0.035 0.000 1.186 88 A CA 0.961 52.973 52.037 -0.042 0.000 0.624 88 A CB -0.408 18.588 19.000 -0.007 0.000 0.822 88 A HN 0.724 nan 8.150 nan 0.000 0.444 89 I N -0.580 119.999 120.570 0.015 0.000 2.756 89 I HA -0.116 4.055 4.170 0.002 0.000 0.262 89 I C 2.172 178.320 176.117 0.053 0.000 1.225 89 I CA 0.938 62.258 61.300 0.033 0.000 1.472 89 I CB -0.214 37.817 38.000 0.052 0.000 1.094 89 I HN 0.370 nan 8.210 nan 0.000 0.454 90 G N -0.112 108.731 108.800 0.072 0.000 2.394 90 G HA2 -0.153 3.808 3.960 0.002 0.000 0.215 90 G HA3 -0.153 3.808 3.960 0.002 0.000 0.215 90 G C 1.549 176.500 174.900 0.085 0.000 1.165 90 G CA 0.744 45.958 45.100 0.189 0.000 0.784 90 G HN 0.295 nan 8.290 nan 0.000 0.535 91 V N 1.656 121.394 119.914 -0.293 0.000 2.427 91 V HA -0.092 4.029 4.120 0.002 0.000 0.248 91 V C 3.300 179.404 176.094 0.017 0.000 1.051 91 V CA 1.824 63.909 62.300 -0.358 0.000 1.048 91 V CB -0.803 30.744 31.823 -0.460 0.000 0.666 91 V HN 0.448 nan 8.190 nan 0.000 0.456 92 A N 0.262 123.082 122.820 -0.000 0.000 1.908 92 A HA -0.272 4.048 4.320 0.002 0.000 0.218 92 A C 2.415 180.038 177.584 0.065 0.000 1.181 92 A CA 2.162 54.215 52.037 0.027 0.000 0.627 92 A CB -0.563 18.443 19.000 0.010 0.000 0.818 92 A HN 0.494 nan 8.150 nan 0.000 0.445 93 R N -0.642 119.909 120.500 0.086 0.000 2.115 93 R HA -0.103 4.238 4.340 0.002 0.000 0.230 93 R C 1.698 178.073 176.300 0.125 0.000 1.111 93 R CA 1.318 57.471 56.100 0.090 0.000 0.976 93 R CB -0.059 30.298 30.300 0.094 0.000 0.870 93 R HN 0.223 nan 8.270 nan 0.000 0.445 94 K N 0.075 120.617 120.400 0.236 0.000 2.211 94 K HA -0.044 4.277 4.320 0.002 0.000 0.203 94 K C 1.940 178.800 176.600 0.433 0.000 1.050 94 K CA 0.795 57.312 56.287 0.384 0.000 0.945 94 K CB -0.213 32.589 32.500 0.504 0.000 0.732 94 K HN 0.106 nan 8.250 nan 0.000 0.451 95 V N 1.599 121.701 119.914 0.313 0.000 2.427 95 V HA -0.206 3.915 4.120 0.002 0.000 0.248 95 V C 2.289 178.415 176.094 0.053 0.000 1.051 95 V CA 1.247 63.605 62.300 0.097 0.000 1.048 95 V CB -0.466 31.307 31.823 -0.082 0.000 0.666 95 V HN 0.158 nan 8.190 nan 0.000 0.456 96 L N 0.497 121.742 121.223 0.037 0.000 2.056 96 L HA -0.115 4.226 4.340 0.002 0.000 0.207 96 L C 2.227 179.068 176.870 -0.048 0.000 1.078 96 L CA 1.947 56.783 54.840 -0.005 0.000 0.749 96 L CB -0.718 41.339 42.059 -0.003 0.000 0.901 96 L HN 0.395 nan 8.230 nan 0.000 0.433 97 E N -1.702 118.429 120.200 -0.114 0.000 2.250 97 E HA -0.051 4.300 4.350 0.002 0.000 0.192 97 E C 1.141 177.490 176.600 -0.418 0.000 0.986 97 E CA 0.698 56.913 56.400 -0.309 0.000 0.849 97 E CB -0.004 29.411 29.700 -0.475 0.000 0.797 97 E HN 0.619 nan 8.360 nan 0.000 0.482 98 H N -0.187 118.957 119.070 0.123 0.000 2.755 98 H HA 0.178 4.735 4.556 0.002 0.000 0.273 98 H C 0.536 175.929 175.328 0.109 0.000 1.055 98 H CA 0.700 56.826 56.048 0.131 0.000 1.191 98 H CB 0.749 30.625 29.762 0.191 0.000 1.536 98 H HN 0.105 nan 8.280 nan 0.000 0.529 99 T N -2.285 112.333 114.554 0.107 0.000 2.841 99 T HA 0.252 4.603 4.350 0.002 0.000 0.296 99 T C 1.000 175.652 174.700 -0.080 0.000 1.166 99 T CA -0.400 61.693 62.100 -0.012 0.000 1.007 99 T CB 2.173 71.006 68.868 -0.058 0.000 1.253 99 T HN 0.022 nan 8.240 nan 0.000 0.511 100 T N -1.994 112.441 114.554 -0.197 0.000 3.092 100 T HA 0.270 4.621 4.350 0.002 0.000 0.258 100 T C 0.363 174.998 174.700 -0.108 0.000 1.031 100 T CA -0.172 61.842 62.100 -0.143 0.000 0.925 100 T CB -0.426 68.358 68.868 -0.140 0.000 1.036 100 T HN 0.662 nan 8.240 nan 0.000 0.544 101 H N 0.714 119.757 119.070 -0.045 0.000 2.505 101 H HA 0.489 5.047 4.556 0.002 0.000 0.358 101 H C 1.014 176.301 175.328 -0.070 0.000 1.304 101 H CA -0.474 55.535 56.048 -0.065 0.000 1.393 101 H CB 1.320 31.022 29.762 -0.100 0.000 1.591 101 H HN 0.088 nan 8.280 nan 0.000 0.595 102 T N 0.195 114.796 114.554 0.078 0.000 3.019 102 T HA 0.127 4.478 4.350 0.002 0.000 0.247 102 T C -0.001 174.679 174.700 -0.033 0.000 0.992 102 T CA 0.017 62.121 62.100 0.007 0.000 1.036 102 T CB 0.412 69.279 68.868 -0.001 0.000 1.063 102 T HN 0.172 nan 8.240 nan 0.000 0.476 103 L N 1.655 122.840 121.223 -0.062 0.000 2.410 103 L HA 0.722 5.063 4.340 0.002 0.000 0.270 103 L C -2.110 174.678 176.870 -0.137 0.000 0.983 103 L CA -0.890 53.895 54.840 -0.091 0.000 0.822 103 L CB 1.680 43.694 42.059 -0.075 0.000 1.285 103 L HN -0.063 nan 8.230 nan 0.000 0.409 104 L N 5.477 126.612 121.223 -0.148 0.000 2.365 104 L HA 0.842 5.183 4.340 0.002 0.000 0.273 104 L C -0.530 176.278 176.870 -0.104 0.000 1.000 104 L CA -0.480 54.261 54.840 -0.166 0.000 0.819 104 L CB 2.194 44.091 42.059 -0.269 0.000 1.284 104 L HN 0.529 nan 8.230 nan 0.000 0.418 105 V N 0.217 120.083 119.914 -0.080 0.000 3.074 105 V HA 1.056 5.177 4.120 0.002 0.000 0.314 105 V C 0.470 176.547 176.094 -0.030 0.000 1.117 105 V CA -0.063 62.206 62.300 -0.052 0.000 1.014 105 V CB 0.998 32.790 31.823 -0.051 0.000 1.057 105 V HN 1.109 nan 8.190 nan 0.000 0.438 106 G N 1.994 110.781 108.800 -0.021 0.000 2.581 106 G HA2 -0.288 3.673 3.960 0.002 0.000 0.291 106 G HA3 -0.288 3.673 3.960 0.002 0.000 0.291 106 G C 0.776 175.678 174.900 0.004 0.000 1.277 106 G CA 0.947 46.042 45.100 -0.009 0.000 0.959 106 G HN 1.748 nan 8.290 nan 0.000 0.554 107 E N 0.098 120.304 120.200 0.009 0.000 2.265 107 E HA -0.077 4.274 4.350 0.002 0.000 0.196 107 E C 2.410 179.028 176.600 0.030 0.000 0.996 107 E CA 1.884 58.295 56.400 0.018 0.000 0.832 107 E CB -0.570 29.141 29.700 0.017 0.000 0.756 107 E HN 0.398 nan 8.360 nan 0.000 0.491 108 S N 1.203 116.918 115.700 0.025 0.000 2.387 108 S HA 0.077 4.547 4.470 0.002 0.000 0.226 108 S C 2.105 176.748 174.600 0.071 0.000 1.026 108 S CA 0.882 59.105 58.200 0.039 0.000 0.972 108 S CB -0.122 63.087 63.200 0.015 0.000 0.814 108 S HN 0.542 nan 8.310 nan 0.000 0.477 109 A N 1.292 124.142 122.820 0.050 0.000 2.015 109 A HA -0.062 4.259 4.320 0.002 0.000 0.219 109 A C 2.228 179.895 177.584 0.139 0.000 1.163 109 A CA 1.730 53.818 52.037 0.086 0.000 0.646 109 A CB -1.061 17.950 19.000 0.018 0.000 0.806 109 A HN 0.452 nan 8.150 nan 0.000 0.448 110 T N -0.252 114.348 114.554 0.077 0.000 2.737 110 T HA -0.116 4.235 4.350 0.002 0.000 0.265 110 T C 2.042 176.786 174.700 0.075 0.000 1.038 110 T CA 1.943 64.078 62.100 0.057 0.000 1.144 110 T CB -0.528 68.361 68.868 0.035 0.000 0.866 110 T HN 0.530 nan 8.240 nan 0.000 0.434 111 T N 1.964 116.569 114.554 0.086 0.000 2.684 111 T HA -0.093 4.258 4.350 0.002 0.000 0.267 111 T C 1.557 176.318 174.700 0.103 0.000 1.036 111 T CA 1.284 63.432 62.100 0.081 0.000 1.148 111 T CB -0.547 68.370 68.868 0.082 0.000 0.863 111 T HN 0.403 nan 8.240 nan 0.000 0.436 112 F N 2.280 122.243 119.950 0.021 0.000 2.095 112 F HA -0.046 4.482 4.527 0.002 0.000 0.298 112 F C 2.435 178.267 175.800 0.053 0.000 1.104 112 F CA 1.142 59.161 58.000 0.033 0.000 1.232 112 F CB -0.732 38.284 39.000 0.026 0.000 0.987 112 F HN 0.140 nan 8.300 nan 0.000 0.475 113 A N 0.053 122.857 122.820 -0.027 0.000 1.940 113 A HA -0.238 4.083 4.320 0.002 0.000 0.219 113 A C 2.148 179.782 177.584 0.083 0.000 1.176 113 A CA 1.878 53.862 52.037 -0.088 0.000 0.631 113 A CB -0.871 18.052 19.000 -0.128 0.000 0.814 113 A HN 0.653 nan 8.150 nan 0.000 0.446 114 Q N -0.504 119.317 119.800 0.035 0.000 2.119 114 Q HA -0.092 4.249 4.340 0.002 0.000 0.201 114 Q C 2.367 178.350 176.000 -0.028 0.000 0.972 114 Q CA 1.534 57.359 55.803 0.036 0.000 0.847 114 Q CB -0.168 28.583 28.738 0.022 0.000 0.903 114 Q HN 0.640 nan 8.270 nan 0.000 0.433 115 S N 0.375 116.020 115.700 -0.093 0.000 2.399 115 S HA -0.045 4.426 4.470 0.002 0.000 0.231 115 S C 1.588 176.076 174.600 -0.187 0.000 1.022 115 S CA 0.878 58.997 58.200 -0.135 0.000 0.983 115 S CB 0.045 63.154 63.200 -0.152 0.000 0.803 115 S HN 0.321 nan 8.310 nan 0.000 0.480 116 M N 0.256 119.720 119.600 -0.227 0.000 2.628 116 M HA 0.203 4.684 4.480 0.002 0.000 0.232 116 M C 1.572 177.788 176.300 -0.140 0.000 1.128 116 M CA 0.488 55.684 55.300 -0.173 0.000 1.040 116 M CB -0.928 31.603 32.600 -0.116 0.000 1.608 116 M HN 0.477 nan 8.290 nan 0.000 0.507 117 G N 0.379 109.104 108.800 -0.124 0.000 2.159 117 G HA2 -0.232 3.729 3.960 0.002 0.000 0.227 117 G HA3 -0.232 3.729 3.960 0.002 0.000 0.227 117 G C -0.100 174.627 174.900 -0.287 0.000 0.986 117 G CA -0.536 44.431 45.100 -0.221 0.000 0.651 117 G HN 0.374 nan 8.290 nan 0.000 0.523 118 F N 0.652 120.552 119.950 -0.083 0.000 2.389 118 F HA 0.611 5.139 4.527 0.002 0.000 0.337 118 F C 1.303 177.073 175.800 -0.051 0.000 1.112 118 F CA -0.766 57.200 58.000 -0.057 0.000 1.192 118 F CB 0.773 39.747 39.000 -0.044 0.000 1.185 118 F HN -0.049 nan 8.300 nan 0.000 0.552 119 I N 3.164 123.799 120.570 0.108 0.000 2.396 119 I HA 0.042 4.213 4.170 0.002 0.000 0.289 119 I C 0.289 176.435 176.117 0.048 0.000 1.056 119 I CA -0.318 61.008 61.300 0.042 0.000 1.365 119 I CB 0.342 38.341 38.000 -0.002 0.000 1.407 119 I HN 0.515 nan 8.210 nan 0.000 0.509 120 N N 8.687 127.405 118.700 0.030 0.000 2.401 120 N HA 0.113 4.854 4.740 0.002 0.000 0.255 120 N C -0.907 174.604 175.510 0.001 0.000 1.110 120 N CA 0.055 53.117 53.050 0.020 0.000 0.949 120 N CB 0.540 39.038 38.487 0.018 0.000 1.110 120 N HN 0.719 nan 8.380 nan 0.000 0.490 121 E N 1.212 121.407 120.200 -0.009 0.000 2.413 121 E HA 0.220 4.571 4.350 0.002 0.000 0.277 121 E C -1.442 175.145 176.600 -0.022 0.000 0.958 121 E CA -0.974 55.411 56.400 -0.025 0.000 0.779 121 E CB 0.899 30.566 29.700 -0.056 0.000 1.278 121 E HN 0.225 nan 8.360 nan 0.000 0.456 122 D N 1.099 121.490 120.400 -0.016 0.000 2.455 122 D HA 0.043 4.684 4.640 0.002 0.000 0.241 122 D C 0.340 176.645 176.300 0.010 0.000 1.138 122 D CA 0.063 54.064 54.000 0.003 0.000 0.877 122 D CB 0.880 41.686 40.800 0.011 0.000 1.187 122 D HN 0.544 nan 8.370 nan 0.000 0.451 123 L N 1.820 123.071 121.223 0.046 0.000 2.607 123 L HA 0.150 4.491 4.340 0.002 0.000 0.228 123 L C 0.661 177.638 176.870 0.179 0.000 1.123 123 L CA -0.139 54.773 54.840 0.120 0.000 0.890 123 L CB -0.053 42.073 42.059 0.112 0.000 1.103 123 L HN 0.176 nan 8.230 nan 0.000 0.468 124 S N 0.153 115.921 115.700 0.112 0.000 2.617 124 S HA 0.524 4.995 4.470 0.002 0.000 0.269 124 S C 0.387 175.067 174.600 0.132 0.000 1.292 124 S CA -0.437 57.821 58.200 0.096 0.000 1.010 124 S CB 1.545 64.776 63.200 0.052 0.000 0.944 124 S HN 0.351 nan 8.310 nan 0.000 0.536 125 T N -2.308 112.304 114.554 0.098 0.000 2.864 125 T HA 0.416 4.767 4.350 0.002 0.000 0.299 125 T C 1.111 175.846 174.700 0.059 0.000 1.166 125 T CA -0.368 61.789 62.100 0.094 0.000 1.007 125 T CB 1.164 70.080 68.868 0.080 0.000 1.219 125 T HN 0.425 nan 8.240 nan 0.000 0.506 126 S N 0.866 116.598 115.700 0.053 0.000 2.383 126 S HA -0.122 4.349 4.470 0.002 0.000 0.229 126 S C 2.334 176.957 174.600 0.038 0.000 1.030 126 S CA 0.954 59.181 58.200 0.044 0.000 1.002 126 S CB -1.152 62.071 63.200 0.038 0.000 0.829 126 S HN 1.120 nan 8.310 nan 0.000 0.467 127 A N 2.370 125.205 122.820 0.024 0.000 1.898 127 A HA -0.031 4.290 4.320 0.002 0.000 0.216 127 A C 2.538 180.132 177.584 0.015 0.000 1.181 127 A CA 1.998 54.041 52.037 0.010 0.000 0.620 127 A CB -1.173 17.816 19.000 -0.017 0.000 0.819 127 A HN 0.813 nan 8.150 nan 0.000 0.442 128 S N -0.688 115.019 115.700 0.012 0.000 2.461 128 S HA -0.141 4.330 4.470 0.002 0.000 0.228 128 S C 1.835 176.472 174.600 0.062 0.000 1.005 128 S CA 1.094 59.305 58.200 0.017 0.000 0.942 128 S CB -0.380 62.817 63.200 -0.005 0.000 0.776 128 S HN 0.675 nan 8.310 nan 0.000 0.514 129 Q N 1.041 120.885 119.800 0.072 0.000 2.123 129 Q HA 0.155 4.496 4.340 0.002 0.000 0.199 129 Q C 2.568 178.650 176.000 0.137 0.000 0.966 129 Q CA 1.244 57.115 55.803 0.113 0.000 0.845 129 Q CB -0.449 28.342 28.738 0.089 0.000 0.907 129 Q HN 0.756 nan 8.270 nan 0.000 0.439 130 A N 0.874 123.750 122.820 0.093 0.000 1.873 130 A HA -0.162 4.159 4.320 0.002 0.000 0.215 130 A C 2.028 179.671 177.584 0.098 0.000 1.186 130 A CA 0.934 53.019 52.037 0.081 0.000 0.616 130 A CB -0.640 18.391 19.000 0.053 0.000 0.823 130 A HN 0.303 nan 8.150 nan 0.000 0.442 131 L N -0.264 121.016 121.223 0.096 0.000 2.043 131 L HA -0.247 4.094 4.340 0.002 0.000 0.212 131 L C 2.431 179.411 176.870 0.183 0.000 1.075 131 L CA 2.632 57.535 54.840 0.105 0.000 0.752 131 L CB -0.831 41.264 42.059 0.061 0.000 0.891 131 L HN 0.692 nan 8.230 nan 0.000 0.432 132 H N -1.451 117.683 119.070 0.106 0.000 2.395 132 H HA -0.089 4.468 4.556 0.001 0.000 0.299 132 H C 2.121 177.620 175.328 0.286 0.000 1.070 132 H CA 1.443 57.606 56.048 0.191 0.000 1.356 132 H CB 0.361 30.196 29.762 0.122 0.000 1.401 132 H HN 0.542 nan 8.280 nan 0.000 0.524 133 S N 0.041 115.773 115.700 0.054 0.000 2.406 133 S HA -0.099 4.372 4.470 0.002 0.000 0.228 133 S C 1.640 176.239 174.600 -0.002 0.000 1.020 133 S CA 1.032 59.213 58.200 -0.031 0.000 0.965 133 S CB -0.013 63.206 63.200 0.032 0.000 0.798 133 S HN 0.403 nan 8.310 nan 0.000 0.488 134 D N 0.440 120.877 120.400 0.062 0.000 2.183 134 D HA -0.057 4.584 4.640 0.002 0.000 0.203 134 D C 1.407 177.758 176.300 0.084 0.000 0.969 134 D CA 0.880 54.915 54.000 0.058 0.000 0.842 134 D CB -0.242 40.602 40.800 0.073 0.000 0.957 134 D HN 0.650 nan 8.370 nan 0.000 0.484 135 W N 1.900 123.164 121.300 -0.059 0.000 2.381 135 W HA -0.084 4.576 4.660 0.001 0.000 0.301 135 W C 1.981 178.453 176.519 -0.078 0.000 1.205 135 W CA 0.873 58.189 57.345 -0.048 0.000 1.285 135 W CB -0.514 28.941 29.460 -0.009 0.000 1.133 135 W HN -0.132 nan 8.180 nan 0.000 0.521 136 L N 0.611 121.703 121.223 -0.219 0.000 2.056 136 L HA -0.159 4.182 4.340 0.002 0.000 0.207 136 L C 2.744 179.436 176.870 -0.297 0.000 1.078 136 L CA 1.487 56.077 54.840 -0.417 0.000 0.749 136 L CB -1.281 40.605 42.059 -0.288 0.000 0.901 136 L HN 0.091 nan 8.230 nan 0.000 0.433 137 A N -0.421 122.295 122.820 -0.172 0.000 1.972 137 A HA -0.218 4.103 4.320 0.002 0.000 0.219 137 A C 2.288 179.791 177.584 -0.136 0.000 1.169 137 A CA 1.246 53.210 52.037 -0.122 0.000 0.635 137 A CB -0.519 18.441 19.000 -0.068 0.000 0.810 137 A HN 0.313 nan 8.150 nan 0.000 0.446 138 R N -0.214 120.188 120.500 -0.163 0.000 2.346 138 R HA 0.002 4.343 4.340 0.002 0.000 0.225 138 R C -0.313 175.847 176.300 -0.234 0.000 0.987 138 R CA 0.308 56.315 56.100 -0.155 0.000 1.106 138 R CB -0.386 29.854 30.300 -0.099 0.000 1.090 138 R HN 0.539 nan 8.270 nan 0.000 0.502 139 N N -0.371 118.159 118.700 -0.282 0.000 2.747 139 N HA -0.188 4.553 4.740 0.002 0.000 0.249 139 N C -0.647 174.611 175.510 -0.419 0.000 1.107 139 N CA 1.158 54.031 53.050 -0.294 0.000 0.707 139 N CB -1.892 36.459 38.487 -0.226 0.000 1.054 139 N HN 0.424 nan 8.380 nan 0.000 0.555 140 c N -0.522 117.604 118.600 -0.790 0.000 4.424 140 c HA -0.190 4.381 4.570 0.002 0.000 0.304 140 c C 0.243 174.057 174.090 -0.460 0.000 1.344 140 c CA 0.503 56.041 56.329 -1.319 0.000 2.033 140 c CB -1.619 40.318 42.510 -0.954 0.000 1.264 140 c HN 0.328 nan 8.230 nan 0.000 0.750 141 Q N 0.863 120.512 119.800 -0.251 0.000 2.322 141 Q HA 0.577 4.918 4.340 0.002 0.000 0.265 141 Q C -1.765 174.405 176.000 0.282 0.000 0.985 141 Q CA -1.231 54.611 55.803 0.064 0.000 0.849 141 Q CB 2.192 30.914 28.738 -0.026 0.000 1.274 141 Q HN 0.464 nan 8.270 nan 0.000 0.449 142 P HA 0.378 nan 4.420 nan 0.000 0.283 142 P C -0.970 176.396 177.300 0.111 0.000 1.278 142 P CA -0.470 62.695 63.100 0.108 0.000 0.834 142 P CB 1.312 33.003 31.700 -0.015 0.000 1.150 143 N N -1.559 117.043 118.700 -0.163 0.000 2.853 143 N HA 0.297 5.038 4.740 0.002 0.000 0.258 143 N C -1.298 173.820 175.510 -0.653 0.000 1.444 143 N CA -0.723 52.170 53.050 -0.261 0.000 0.837 143 N CB 0.317 39.018 38.487 0.356 0.000 1.489 143 N HN 0.196 nan 8.380 nan 0.000 0.529 144 Y N -1.540 118.839 120.300 0.132 0.000 2.734 144 Y HA 0.451 5.001 4.550 0.001 0.000 0.278 144 Y C -0.777 175.050 175.900 -0.122 0.000 1.108 144 Y CA -0.949 57.138 58.100 -0.023 0.000 1.211 144 Y CB -0.158 38.243 38.460 -0.099 0.000 1.182 144 Y HN 0.370 nan 8.280 nan 0.000 0.547 145 W N 2.131 123.388 121.300 -0.071 0.000 2.332 145 W HA 0.668 5.328 4.660 0.001 0.000 0.351 145 W C 0.348 176.777 176.519 -0.150 0.000 1.195 145 W CA -0.698 56.544 57.345 -0.171 0.000 1.334 145 W CB 0.959 30.104 29.460 -0.524 0.000 1.206 145 W HN -0.057 nan 8.180 nan 0.000 0.637 146 R N 0.805 121.396 120.500 0.153 0.000 2.690 146 R HA 0.342 4.683 4.340 0.002 0.000 0.269 146 R C -0.793 175.560 176.300 0.089 0.000 1.037 146 R CA -0.995 55.153 56.100 0.080 0.000 0.877 146 R CB 0.624 30.957 30.300 0.055 0.000 1.255 146 R HN 0.497 nan 8.270 nan 0.000 0.467 147 N N -0.866 117.872 118.700 0.062 0.000 2.714 147 N HA -0.152 4.589 4.740 0.002 0.000 0.253 147 N C -0.579 174.979 175.510 0.080 0.000 1.024 147 N CA 1.375 54.463 53.050 0.064 0.000 0.726 147 N CB -1.399 37.124 38.487 0.060 0.000 0.908 147 N HN 0.658 nan 8.380 nan 0.000 0.542 148 V N -3.081 116.874 119.914 0.068 0.000 3.206 148 V HA 0.842 4.963 4.120 0.002 0.000 0.305 148 V C 0.027 176.171 176.094 0.083 0.000 1.257 148 V CA -1.391 60.956 62.300 0.078 0.000 1.057 148 V CB 2.915 34.779 31.823 0.069 0.000 1.075 148 V HN 0.196 nan 8.190 nan 0.000 0.443 149 I N -1.254 119.377 120.570 0.101 0.000 2.608 149 I HA 0.828 4.999 4.170 0.002 0.000 0.295 149 I C -2.672 173.505 176.117 0.101 0.000 1.049 149 I CA -2.322 59.033 61.300 0.091 0.000 1.063 149 I CB 2.412 40.433 38.000 0.035 0.000 1.248 149 I HN 0.546 nan 8.210 nan 0.000 0.424 150 P HA 0.002 nan 4.420 nan 0.000 0.274 150 P C -0.662 176.784 177.300 0.244 0.000 1.260 150 P CA -0.127 63.017 63.100 0.073 0.000 0.793 150 P CB 0.495 32.134 31.700 -0.102 0.000 1.048 151 D N 1.331 121.897 120.400 0.277 0.000 2.479 151 D HA -0.031 4.610 4.640 0.002 0.000 0.257 151 D C -1.073 175.369 176.300 0.236 0.000 1.230 151 D CA -1.516 52.620 54.000 0.227 0.000 0.912 151 D CB 0.127 41.050 40.800 0.205 0.000 1.130 151 D HN 0.168 nan 8.370 nan 0.000 0.515 152 P HA -0.128 nan 4.420 nan 0.000 0.228 152 P C 0.764 178.089 177.300 0.040 0.000 1.151 152 P CA 0.642 63.771 63.100 0.049 0.000 0.770 152 P CB 0.091 31.660 31.700 -0.219 0.000 0.786 153 S N -1.881 113.827 115.700 0.013 0.000 2.593 153 S HA 0.179 4.650 4.470 0.002 0.000 0.217 153 S C 1.510 176.049 174.600 -0.102 0.000 0.966 153 S CA 0.093 58.275 58.200 -0.029 0.000 0.914 153 S CB -0.306 62.882 63.200 -0.021 0.000 0.776 153 S HN 0.158 nan 8.310 nan 0.000 0.523 154 K N -1.144 119.156 120.400 -0.167 0.000 2.603 154 K HA 0.301 4.622 4.320 0.002 0.000 0.205 154 K C -0.852 175.354 176.600 -0.657 0.000 1.500 154 K CA 0.162 56.165 56.287 -0.474 0.000 1.059 154 K CB 0.690 32.753 32.500 -0.728 0.000 1.416 154 K HN 0.310 nan 8.250 nan 0.000 0.562 155 Y N -0.248 120.045 120.300 -0.011 0.000 2.630 155 Y HA 0.353 4.904 4.550 0.002 0.000 0.337 155 Y C 0.380 176.236 175.900 -0.072 0.000 1.051 155 Y CA -1.370 56.692 58.100 -0.063 0.000 1.121 155 Y CB 0.911 39.328 38.460 -0.073 0.000 1.299 155 Y HN -0.134 nan 8.280 nan 0.000 0.498 156 c N 0.699 119.277 118.600 -0.036 0.000 2.403 156 c HA 0.685 5.255 4.570 0.002 0.000 0.361 156 c C 1.267 175.001 174.090 -0.593 0.000 1.274 156 c CA -0.276 55.906 56.329 -0.246 0.000 2.433 156 c CB 0.390 42.730 42.510 -0.284 0.000 2.323 156 c HN 1.014 nan 8.230 nan 0.000 0.614 157 G N 0.766 109.029 108.800 -0.895 0.000 2.494 157 G HA2 0.501 4.462 3.960 0.002 0.000 0.270 157 G HA3 0.501 4.462 3.960 0.002 0.000 0.270 157 G C -2.530 172.013 174.900 -0.594 0.000 1.423 157 G CA -0.362 43.946 45.100 -1.321 0.000 1.055 157 G HN 0.626 nan 8.290 nan 0.000 0.536 158 P HA 0.272 nan 4.420 nan 0.000 0.269 158 P C -1.158 175.780 177.300 -0.604 0.000 1.209 158 P CA 0.153 62.985 63.100 -0.447 0.000 0.776 158 P CB 0.364 31.941 31.700 -0.205 0.000 0.876 159 Y N 0.871 120.909 120.300 -0.438 0.000 2.519 159 Y HA 0.645 5.195 4.550 0.001 0.000 0.324 159 Y C 0.835 176.591 175.900 -0.239 0.000 1.214 159 Y CA -0.302 57.528 58.100 -0.450 0.000 1.260 159 Y CB 1.625 39.546 38.460 -0.899 0.000 1.311 159 Y HN 0.241 nan 8.280 nan 0.000 0.505 160 K N 2.140 122.577 120.400 0.062 0.000 2.572 160 K HA 0.349 4.670 4.320 0.002 0.000 0.263 160 K C -3.479 173.170 176.600 0.082 0.000 0.932 160 K CA -1.846 54.480 56.287 0.065 0.000 0.838 160 K CB 2.396 34.909 32.500 0.022 0.000 1.366 160 K HN 0.253 nan 8.250 nan 0.000 0.425 161 P HA 0.132 nan 4.420 nan 0.000 0.271 161 P C -2.298 175.034 177.300 0.053 0.000 1.216 161 P CA -0.775 62.372 63.100 0.080 0.000 0.776 161 P CB 0.174 31.922 31.700 0.081 0.000 0.881 162 P HA 0.000 nan 4.420 nan 0.000 0.216 162 P CA 0.000 63.119 63.100 0.032 0.000 0.800 162 P CB 0.000 31.719 31.700 0.032 0.000 0.726