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 3fl9_1_G DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DXXNWKEVFV EKGLTDEKNP DATA SEQUENCE YTYYYHVYEK QQLVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 I N 5.313 125.886 120.570 0.006 0.000 2.312 2 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 2 I C -0.161 175.967 176.117 0.018 0.000 1.008 2 I CA -0.983 60.321 61.300 0.006 0.000 1.226 2 I CB 1.559 39.541 38.000 -0.030 0.000 1.371 2 I HN 0.375 nan 8.210 nan 0.000 0.468 3 V N 5.553 125.540 119.914 0.121 0.000 2.356 3 V HA 0.190 4.310 4.120 -0.000 0.000 0.258 3 V C 0.363 176.584 176.094 0.211 0.000 1.065 3 V CA -0.111 62.326 62.300 0.228 0.000 0.935 3 V CB 0.267 32.352 31.823 0.436 0.000 1.061 3 V HN 0.721 nan 8.190 nan 0.000 0.484 4 S N 5.196 120.958 115.700 0.104 0.000 2.451 4 S HA 0.669 5.139 4.470 -0.000 0.000 0.301 4 S C -0.511 174.397 174.600 0.513 0.000 1.116 4 S CA -0.428 57.877 58.200 0.176 0.000 1.093 4 S CB 0.936 64.014 63.200 -0.204 0.000 1.017 4 S HN 0.429 nan 8.310 nan 0.000 0.482 5 F N 2.846 122.976 119.950 0.300 0.000 2.438 5 F HA 0.441 4.968 4.527 -0.000 0.000 0.356 5 F C 0.268 176.310 175.800 0.404 0.000 1.099 5 F CA -1.354 56.854 58.000 0.346 0.000 1.185 5 F CB 0.887 39.997 39.000 0.183 0.000 1.115 5 F HN 0.387 nan 8.300 nan 0.000 0.526 6 M N 6.378 126.302 119.600 0.540 0.000 2.044 6 M HA 0.542 5.022 4.480 -0.000 0.000 0.333 6 M C -1.816 174.549 176.300 0.108 0.000 1.004 6 M CA -0.604 54.916 55.300 0.366 0.000 0.954 6 M CB 1.022 33.850 32.600 0.380 0.000 1.468 6 M HN 0.258 nan 8.290 nan 0.000 0.414 7 V N 4.745 124.678 119.914 0.032 0.000 2.638 7 V HA 0.967 5.087 4.120 -0.000 0.000 0.306 7 V C -1.224 174.838 176.094 -0.053 0.000 1.052 7 V CA -0.341 61.870 62.300 -0.148 0.000 0.885 7 V CB 1.713 33.146 31.823 -0.649 0.000 0.999 7 V HN 1.011 nan 8.190 nan 0.000 0.424 8 A N 7.676 130.508 122.820 0.019 0.000 2.260 8 A HA 0.830 5.150 4.320 -0.000 0.000 0.314 8 A C -0.324 177.362 177.584 0.169 0.000 1.257 8 A CA -0.518 51.590 52.037 0.118 0.000 0.871 8 A CB 1.050 20.227 19.000 0.296 0.000 1.166 8 A HN 1.051 nan 8.150 nan 0.000 0.522 9 M N 1.091 120.667 119.600 -0.041 0.000 2.532 9 M HA 0.531 5.011 4.480 -0.000 0.000 0.257 9 M C -0.682 175.533 176.300 -0.142 0.000 0.941 9 M CA -0.413 54.875 55.300 -0.021 0.000 1.206 9 M CB 1.714 34.260 32.600 -0.090 0.000 1.472 9 M HN 0.827 nan 8.290 nan 0.000 0.665 10 D N -1.493 118.895 120.400 -0.020 0.000 2.744 10 D HA 0.389 5.029 4.640 -0.000 0.000 0.304 10 D C 0.287 176.580 176.300 -0.013 0.000 1.179 10 D CA 0.556 54.555 54.000 -0.001 0.000 1.024 10 D CB 1.143 42.041 40.800 0.164 0.000 1.453 10 D HN 0.544 nan 8.370 nan 0.000 0.529 11 E N -0.304 119.874 120.200 -0.037 0.000 2.106 11 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 11 E C 0.816 177.414 176.600 -0.004 0.000 0.984 11 E CA 1.223 57.581 56.400 -0.070 0.000 0.806 11 E CB -0.520 29.104 29.700 -0.126 0.000 0.750 11 E HN 0.432 nan 8.360 nan 0.000 0.458 12 N N 0.090 118.819 118.700 0.049 0.000 2.451 12 N HA 0.176 4.916 4.740 -0.000 0.000 0.264 12 N C -0.364 175.288 175.510 0.235 0.000 1.167 12 N CA 0.122 53.260 53.050 0.146 0.000 0.898 12 N CB 0.822 39.421 38.487 0.187 0.000 1.176 12 N HN 0.321 nan 8.380 nan 0.000 0.507 13 R N -0.864 119.737 120.500 0.168 0.000 3.946 13 R HA -0.136 4.204 4.340 -0.000 0.000 0.329 13 R C -0.432 175.929 176.300 0.103 0.000 1.209 13 R CA 0.356 56.586 56.100 0.217 0.000 0.909 13 R CB -2.019 28.486 30.300 0.342 0.000 1.355 13 R HN 0.026 nan 8.270 nan 0.000 0.539 14 V N 2.787 122.652 119.914 -0.083 0.000 2.425 14 V HA -0.025 4.095 4.120 -0.000 0.000 0.276 14 V C 1.747 177.910 176.094 0.115 0.000 1.017 14 V CA 1.100 63.216 62.300 -0.306 0.000 1.062 14 V CB 0.387 32.102 31.823 -0.181 0.000 0.997 14 V HN 0.327 nan 8.190 nan 0.000 0.476 15 I N 2.004 122.592 120.570 0.030 0.000 3.976 15 I HA 0.714 4.884 4.170 -0.000 0.000 0.337 15 I C 0.682 176.710 176.117 -0.148 0.000 1.359 15 I CA 0.201 61.577 61.300 0.126 0.000 1.098 15 I CB 0.268 38.367 38.000 0.164 0.000 1.027 15 I HN 0.634 nan 8.210 nan 0.000 0.394 16 G N 0.850 109.495 108.800 -0.259 0.000 2.321 16 G HA2 0.285 4.245 3.960 -0.000 0.000 0.296 16 G HA3 0.285 4.245 3.960 -0.000 0.000 0.296 16 G C -1.542 173.213 174.900 -0.242 0.000 1.287 16 G CA -0.513 44.389 45.100 -0.330 0.000 0.846 16 G HN 0.130 nan 8.290 nan 0.000 0.508 17 K N -1.451 118.836 120.400 -0.189 0.000 2.201 17 K HA 0.604 4.924 4.320 -0.000 0.000 0.267 17 K C 1.630 178.199 176.600 -0.053 0.000 0.975 17 K CA 0.770 56.996 56.287 -0.103 0.000 1.293 17 K CB -0.204 32.236 32.500 -0.099 0.000 3.096 17 K HN 0.622 nan 8.250 nan 0.000 1.038 18 D N 0.373 120.754 120.400 -0.032 0.000 2.370 18 D HA 0.041 4.681 4.640 -0.000 0.000 0.256 18 D C 0.194 176.475 176.300 -0.032 0.000 1.197 18 D CA 0.764 54.755 54.000 -0.014 0.000 0.922 18 D CB -0.632 40.165 40.800 -0.005 0.000 0.911 18 D HN 0.401 nan 8.370 nan 0.000 0.517 19 N N -1.999 116.666 118.700 -0.059 0.000 2.498 19 N HA -0.046 4.694 4.740 -0.000 0.000 0.281 19 N C -0.594 174.845 175.510 -0.118 0.000 1.165 19 N CA 0.092 53.100 53.050 -0.071 0.000 2.149 19 N CB -0.514 37.937 38.487 -0.060 0.000 1.976 19 N HN 0.346 nan 8.380 nan 0.000 1.268 20 N N 0.463 119.072 118.700 -0.152 0.000 2.448 20 N HA 0.504 5.243 4.740 -0.000 0.000 0.274 20 N C -0.854 174.446 175.510 -0.351 0.000 1.239 20 N CA -0.442 52.479 53.050 -0.216 0.000 0.982 20 N CB 0.778 39.153 38.487 -0.187 0.000 1.199 20 N HN 0.033 nan 8.380 nan 0.000 0.576 21 L N 1.775 122.709 121.223 -0.481 0.000 2.367 21 L HA 0.244 4.584 4.340 -0.000 0.000 0.275 21 L C -1.491 174.827 176.870 -0.921 0.000 1.129 21 L CA -1.177 53.120 54.840 -0.904 0.000 0.839 21 L CB 0.425 41.872 42.059 -1.019 0.000 1.133 21 L HN 0.559 nan 8.230 nan 0.000 0.453 22 P HA -0.039 nan 4.420 nan 0.000 0.239 22 P C -1.099 175.779 177.300 -0.704 0.000 1.184 22 P CA 0.491 63.163 63.100 -0.713 0.000 0.760 22 P CB 0.003 31.391 31.700 -0.519 0.000 0.884 23 W N -1.611 119.341 121.300 -0.580 0.000 3.017 23 W HA 0.656 5.316 4.660 0.000 0.000 0.341 23 W C -0.423 175.981 176.519 -0.192 0.000 1.180 23 W CA -1.365 55.705 57.345 -0.458 0.000 1.097 23 W CB 0.922 30.012 29.460 -0.616 0.000 1.468 23 W HN -0.496 nan 8.180 nan 0.000 0.584 24 R N 2.009 122.631 120.500 0.202 0.000 2.629 24 R HA 0.434 4.774 4.340 -0.000 0.000 0.275 24 R C -1.761 174.617 176.300 0.130 0.000 1.719 24 R CA -0.372 55.787 56.100 0.099 0.000 1.472 24 R CB 0.035 30.363 30.300 0.048 0.000 1.237 24 R HN 0.720 nan 8.270 nan 0.000 0.589 25 L N 4.893 126.204 121.223 0.146 0.000 2.337 25 L HA 0.463 4.803 4.340 -0.000 0.000 0.269 25 L C -1.965 174.941 176.870 0.060 0.000 1.018 25 L CA -2.097 52.779 54.840 0.060 0.000 0.876 25 L CB 1.908 43.886 42.059 -0.136 0.000 1.236 25 L HN 0.270 nan 8.230 nan 0.000 0.436 26 P HA -0.100 nan 4.420 nan 0.000 0.219 26 P C 1.712 179.074 177.300 0.104 0.000 1.150 26 P CA 0.737 63.880 63.100 0.071 0.000 0.814 26 P CB 0.482 32.215 31.700 0.056 0.000 0.787 27 S N -0.566 115.216 115.700 0.138 0.000 2.368 27 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 27 S C 2.043 176.813 174.600 0.283 0.000 1.029 27 S CA 1.059 59.383 58.200 0.208 0.000 0.988 27 S CB -0.803 62.557 63.200 0.266 0.000 0.838 27 S HN 0.010 nan 8.310 nan 0.000 0.462 28 E N 1.144 121.482 120.200 0.231 0.000 2.031 28 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 28 E C 2.141 178.900 176.600 0.264 0.000 0.994 28 E CA 1.350 57.915 56.400 0.274 0.000 0.800 28 E CB -0.533 29.116 29.700 -0.085 0.000 0.752 28 E HN 0.578 nan 8.360 nan 0.000 0.447 29 L N 0.689 122.007 121.223 0.158 0.000 2.127 29 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 29 L C 2.827 179.763 176.870 0.110 0.000 1.089 29 L CA 1.354 56.269 54.840 0.125 0.000 0.757 29 L CB -0.386 41.722 42.059 0.082 0.000 0.899 29 L HN 0.192 nan 8.230 nan 0.000 0.434 30 Q N -0.335 119.537 119.800 0.120 0.000 2.119 30 Q HA -0.263 4.077 4.340 -0.000 0.000 0.201 30 Q C 2.109 178.153 176.000 0.074 0.000 0.972 30 Q CA 1.738 57.592 55.803 0.085 0.000 0.847 30 Q CB -0.408 28.386 28.738 0.094 0.000 0.903 30 Q HN 0.560 nan 8.270 nan 0.000 0.433 31 Y N -0.646 119.646 120.300 -0.013 0.000 2.242 31 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 31 Y C 1.632 177.474 175.900 -0.097 0.000 1.137 31 Y CA 1.453 59.485 58.100 -0.114 0.000 1.181 31 Y CB -0.095 38.169 38.460 -0.326 0.000 0.989 31 Y HN 0.008 nan 8.280 nan 0.000 0.527 32 V N 1.282 121.154 119.914 -0.070 0.000 2.270 32 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 32 V C 2.438 178.421 176.094 -0.186 0.000 1.043 32 V CA 2.312 64.524 62.300 -0.148 0.000 1.014 32 V CB -0.868 30.998 31.823 0.071 0.000 0.645 32 V HN 0.378 nan 8.190 nan 0.000 0.447 33 K N 0.987 121.339 120.400 -0.079 0.000 2.044 33 K HA -0.290 4.030 4.320 -0.000 0.000 0.210 33 K C 2.288 178.791 176.600 -0.163 0.000 1.049 33 K CA 2.281 58.509 56.287 -0.097 0.000 0.927 33 K CB -0.324 32.152 32.500 -0.041 0.000 0.713 33 K HN 0.467 nan 8.250 nan 0.000 0.443 34 K N -0.181 120.119 120.400 -0.165 0.000 2.009 34 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 34 K C 1.830 178.276 176.600 -0.255 0.000 1.049 34 K CA 2.190 58.371 56.287 -0.176 0.000 0.929 34 K CB -0.406 32.009 32.500 -0.142 0.000 0.714 34 K HN 0.148 nan 8.250 nan 0.000 0.440 35 T N -0.160 114.131 114.554 -0.437 0.000 2.821 35 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 35 T C 1.786 176.172 174.700 -0.524 0.000 1.046 35 T CA 1.837 63.641 62.100 -0.494 0.000 1.139 35 T CB -0.261 68.122 68.868 -0.809 0.000 0.871 35 T HN 0.428 nan 8.240 nan 0.000 0.454 36 T N 0.833 114.988 114.554 -0.665 0.000 3.100 36 T HA 0.237 4.587 4.350 -0.000 0.000 0.253 36 T C 0.624 175.120 174.700 -0.340 0.000 1.118 36 T CA -0.264 61.303 62.100 -0.888 0.000 1.058 36 T CB -0.408 67.918 68.868 -0.903 0.000 0.953 36 T HN 0.081 nan 8.240 nan 0.000 0.515 37 M N 1.107 120.567 119.600 -0.234 0.000 2.251 37 M HA 0.372 4.852 4.480 -0.000 0.000 0.343 37 M C 1.439 177.589 176.300 -0.249 0.000 1.245 37 M CA 0.934 56.122 55.300 -0.186 0.000 1.061 37 M CB -0.247 32.264 32.600 -0.149 0.000 1.723 37 M HN 0.306 nan 8.290 nan 0.000 0.449 38 G N 2.470 111.117 108.800 -0.257 0.000 2.234 38 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 38 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 38 G C 0.013 174.666 174.900 -0.411 0.000 0.987 38 G CA 0.328 45.214 45.100 -0.356 0.000 0.625 38 G HN 0.881 nan 8.290 nan 0.000 0.532 39 H N 0.805 119.872 119.070 -0.005 0.000 2.492 39 H HA 0.443 4.999 4.556 -0.000 0.000 0.345 39 H C -2.447 172.900 175.328 0.032 0.000 1.136 39 H CA -2.012 54.086 56.048 0.084 0.000 1.202 39 H CB 1.663 31.610 29.762 0.309 0.000 1.524 39 H HN 0.051 nan 8.280 nan 0.000 0.506 40 P HA -0.077 nan 4.420 nan 0.000 0.266 40 P C -0.404 176.910 177.300 0.024 0.000 1.193 40 P CA -0.061 63.075 63.100 0.060 0.000 0.770 40 P CB 0.586 32.328 31.700 0.070 0.000 0.836 41 L N 4.179 125.343 121.223 -0.099 0.000 2.298 41 L HA 0.318 4.658 4.340 -0.000 0.000 0.284 41 L C -0.372 176.417 176.870 -0.134 0.000 1.013 41 L CA -0.049 54.659 54.840 -0.220 0.000 0.824 41 L CB 0.732 42.517 42.059 -0.455 0.000 1.221 41 L HN 0.216 nan 8.230 nan 0.000 0.418 42 I N 5.736 126.245 120.570 -0.102 0.000 2.307 42 I HA 0.429 4.599 4.170 -0.000 0.000 0.287 42 I C -0.016 176.032 176.117 -0.116 0.000 1.054 42 I CA -0.187 61.019 61.300 -0.157 0.000 1.218 42 I CB 0.445 38.227 38.000 -0.364 0.000 1.398 42 I HN 0.667 nan 8.210 nan 0.000 0.475 43 M N 3.712 123.280 119.600 -0.054 0.000 2.531 43 M HA 0.793 5.273 4.480 -0.000 0.000 0.286 43 M C 0.001 176.298 176.300 -0.004 0.000 1.232 43 M CA -0.537 54.762 55.300 -0.003 0.000 0.877 43 M CB 2.373 35.057 32.600 0.141 0.000 1.726 43 M HN 0.376 nan 8.290 nan 0.000 0.463 44 G N 1.368 110.155 108.800 -0.022 0.000 2.529 44 G HA2 0.195 4.155 3.960 -0.000 0.000 0.277 44 G HA3 0.195 4.155 3.960 -0.000 0.000 0.277 44 G C 0.242 175.145 174.900 0.006 0.000 1.383 44 G CA -0.336 44.748 45.100 -0.026 0.000 1.050 44 G HN 0.938 nan 8.290 nan 0.000 0.526 45 R N -0.717 119.746 120.500 -0.061 0.000 2.075 45 R HA 0.082 4.422 4.340 -0.000 0.000 0.220 45 R C 2.362 178.691 176.300 0.049 0.000 1.118 45 R CA 1.008 57.059 56.100 -0.082 0.000 0.986 45 R CB -0.265 29.837 30.300 -0.331 0.000 0.884 45 R HN 0.505 nan 8.270 nan 0.000 0.439 46 K N 0.410 120.813 120.400 0.004 0.000 2.288 46 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 46 K C 1.733 178.344 176.600 0.019 0.000 1.048 46 K CA 0.962 57.258 56.287 0.015 0.000 0.956 46 K CB -0.050 32.447 32.500 -0.005 0.000 0.746 46 K HN 0.204 nan 8.250 nan 0.000 0.461 47 N N -0.303 118.416 118.700 0.031 0.000 2.376 47 N HA -0.157 4.583 4.740 -0.000 0.000 0.177 47 N C 1.532 177.092 175.510 0.084 0.000 1.024 47 N CA 0.528 53.597 53.050 0.033 0.000 0.893 47 N CB 0.089 38.585 38.487 0.015 0.000 0.980 47 N HN 0.231 nan 8.380 nan 0.000 0.439 48 Y N 1.453 121.764 120.300 0.019 0.000 2.561 48 Y HA 0.113 4.663 4.550 -0.000 0.000 0.291 48 Y C 1.262 177.189 175.900 0.044 0.000 1.141 48 Y CA 1.029 59.156 58.100 0.045 0.000 1.303 48 Y CB 0.185 38.687 38.460 0.069 0.000 1.015 48 Y HN 0.082 nan 8.280 nan 0.000 0.547 49 E N -0.783 119.381 120.200 -0.060 0.000 2.476 49 E HA 0.179 4.529 4.350 -0.000 0.000 0.199 49 E C 1.898 178.432 176.600 -0.111 0.000 1.021 49 E CA 0.384 56.709 56.400 -0.124 0.000 0.907 49 E CB 0.337 30.047 29.700 0.017 0.000 0.974 49 E HN 0.483 nan 8.360 nan 0.000 0.489 50 A N 1.231 123.998 122.820 -0.088 0.000 1.843 50 A HA -0.081 4.239 4.320 -0.000 0.000 0.213 50 A C 2.070 179.586 177.584 -0.113 0.000 1.202 50 A CA 0.721 52.703 52.037 -0.091 0.000 0.607 50 A CB -0.393 18.561 19.000 -0.078 0.000 0.847 50 A HN 0.059 nan 8.150 nan 0.000 0.445 51 I N -0.610 119.898 120.570 -0.103 0.000 2.118 51 I HA -0.130 4.040 4.170 -0.000 0.000 0.241 51 I C 2.332 178.341 176.117 -0.179 0.000 1.070 51 I CA 2.094 63.331 61.300 -0.104 0.000 1.327 51 I CB -0.509 37.464 38.000 -0.045 0.000 1.034 51 I HN 0.590 nan 8.210 nan 0.000 0.405 52 G N -0.320 108.286 108.800 -0.323 0.000 2.417 52 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.233 52 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.233 52 G C 0.867 175.500 174.900 -0.446 0.000 1.103 52 G CA 0.368 45.239 45.100 -0.382 0.000 0.647 52 G HN 0.429 nan 8.290 nan 0.000 0.512 53 R N 1.596 121.926 120.500 -0.283 0.000 2.387 53 R HA 0.554 4.894 4.340 -0.000 0.000 0.314 53 R C -2.731 173.530 176.300 -0.064 0.000 0.958 53 R CA -2.097 53.915 56.100 -0.147 0.000 0.846 53 R CB 1.467 31.721 30.300 -0.077 0.000 1.147 53 R HN 0.044 nan 8.270 nan 0.000 0.447 54 P HA 0.005 nan 4.420 nan 0.000 0.263 54 P C -0.783 176.546 177.300 0.049 0.000 1.247 54 P CA 0.185 63.381 63.100 0.159 0.000 0.876 54 P CB 0.247 32.045 31.700 0.164 0.000 0.928 55 L N 6.960 128.196 121.223 0.022 0.000 2.530 55 L HA 0.155 4.495 4.340 -0.000 0.000 0.273 55 L C -1.824 175.019 176.870 -0.046 0.000 1.141 55 L CA -1.564 53.261 54.840 -0.026 0.000 0.905 55 L CB -0.314 41.711 42.059 -0.057 0.000 1.202 55 L HN 0.191 nan 8.230 nan 0.000 0.473 56 P HA 0.245 nan 4.420 nan 0.000 0.276 56 P C 0.774 178.038 177.300 -0.060 0.000 1.230 56 P CA 0.084 63.159 63.100 -0.041 0.000 0.776 56 P CB 1.420 33.102 31.700 -0.029 0.000 0.888 57 G N 2.227 110.989 108.800 -0.063 0.000 2.255 57 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.196 57 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.196 57 G C 0.007 174.851 174.900 -0.093 0.000 0.998 57 G CA -0.543 44.511 45.100 -0.077 0.000 0.656 57 G HN 0.556 nan 8.290 nan 0.000 0.490 58 R N -0.003 120.442 120.500 -0.092 0.000 2.621 58 R HA 0.560 4.900 4.340 -0.000 0.000 0.284 58 R C -0.099 176.157 176.300 -0.075 0.000 0.998 58 R CA -0.981 55.062 56.100 -0.095 0.000 0.895 58 R CB 1.315 31.533 30.300 -0.136 0.000 1.195 58 R HN 0.133 nan 8.270 nan 0.000 0.450 59 R N 1.996 122.466 120.500 -0.050 0.000 2.633 59 R HA -0.050 4.290 4.340 -0.000 0.000 0.357 59 R C -0.367 175.898 176.300 -0.058 0.000 0.923 59 R CA 0.377 56.452 56.100 -0.042 0.000 1.046 59 R CB -0.205 30.084 30.300 -0.019 0.000 0.924 59 R HN 0.469 nan 8.270 nan 0.000 0.413 60 N N 4.669 123.331 118.700 -0.064 0.000 2.434 60 N HA 0.037 4.777 4.740 -0.000 0.000 0.273 60 N C -0.323 175.134 175.510 -0.088 0.000 1.210 60 N CA 0.218 53.223 53.050 -0.076 0.000 0.992 60 N CB 0.519 38.977 38.487 -0.048 0.000 1.355 60 N HN 0.311 nan 8.380 nan 0.000 0.495 61 I N 3.957 124.478 120.570 -0.082 0.000 2.336 61 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 61 I C 0.131 176.202 176.117 -0.076 0.000 0.991 61 I CA -0.551 60.704 61.300 -0.075 0.000 1.227 61 I CB 1.027 38.995 38.000 -0.054 0.000 1.366 61 I HN 0.177 nan 8.210 nan 0.000 0.466 62 I N 6.487 127.013 120.570 -0.074 0.000 2.493 62 I HA 0.440 4.610 4.170 -0.000 0.000 0.298 62 I C -0.560 175.552 176.117 -0.008 0.000 0.998 62 I CA -0.955 60.314 61.300 -0.052 0.000 1.137 62 I CB 2.154 40.112 38.000 -0.070 0.000 1.310 62 I HN 0.153 nan 8.210 nan 0.000 0.445 63 V N 3.724 123.633 119.914 -0.008 0.000 2.409 63 V HA 0.644 4.764 4.120 -0.000 0.000 0.291 63 V C -0.179 175.900 176.094 -0.026 0.000 1.020 63 V CA -0.320 61.997 62.300 0.028 0.000 0.848 63 V CB 1.432 33.308 31.823 0.088 0.000 0.990 63 V HN 0.847 nan 8.190 nan 0.000 0.430 64 T N 3.640 118.202 114.554 0.012 0.000 2.889 64 T HA 0.399 4.749 4.350 -0.000 0.000 0.315 64 T C 0.724 175.379 174.700 -0.075 0.000 1.291 64 T CA -0.558 61.482 62.100 -0.099 0.000 1.028 64 T CB 1.939 70.619 68.868 -0.313 0.000 1.235 64 T HN 0.636 nan 8.240 nan 0.000 0.491 65 R N 1.450 121.883 120.500 -0.113 0.000 2.070 65 R HA 0.007 4.347 4.340 -0.000 0.000 0.227 65 R C 0.711 176.875 176.300 -0.226 0.000 1.147 65 R CA 0.696 56.724 56.100 -0.119 0.000 0.924 65 R CB -0.616 29.637 30.300 -0.079 0.000 0.827 65 R HN 0.588 nan 8.270 nan 0.000 0.431 66 N N 2.782 121.374 118.700 -0.179 0.000 2.182 66 N HA -0.144 4.596 4.740 -0.000 0.000 0.283 66 N C 0.437 175.750 175.510 -0.329 0.000 1.380 66 N CA 0.442 53.396 53.050 -0.160 0.000 0.874 66 N CB 0.440 38.898 38.487 -0.049 0.000 1.190 66 N HN 0.331 nan 8.380 nan 0.000 0.494 67 E N 1.464 121.453 120.200 -0.351 0.000 2.478 67 E HA -0.015 4.335 4.350 -0.000 0.000 0.198 67 E C 1.181 177.716 176.600 -0.108 0.000 1.046 67 E CA 0.767 56.882 56.400 -0.476 0.000 0.870 67 E CB 0.040 29.643 29.700 -0.163 0.000 0.818 67 E HN 0.545 nan 8.360 nan 0.000 0.527 68 G N 0.391 109.190 108.800 -0.001 0.000 3.337 68 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.246 68 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.246 68 G C -0.708 174.352 174.900 0.267 0.000 1.131 68 G CA -0.554 44.649 45.100 0.171 0.000 0.773 68 G HN 0.269 nan 8.290 nan 0.000 0.544 69 Y N 2.178 122.472 120.300 -0.010 0.000 2.436 69 Y HA 0.483 5.032 4.550 -0.000 0.000 0.343 69 Y C -0.145 175.693 175.900 -0.105 0.000 1.008 69 Y CA -0.696 57.405 58.100 0.002 0.000 1.241 69 Y CB 0.151 38.581 38.460 -0.050 0.000 1.153 69 Y HN 0.233 nan 8.280 nan 0.000 0.521 70 H N 2.871 121.657 119.070 -0.473 0.000 2.771 70 H HA 0.763 5.319 4.556 -0.000 0.000 0.367 70 H C -1.308 173.695 175.328 -0.541 0.000 1.172 70 H CA -0.915 54.910 56.048 -0.373 0.000 1.186 70 H CB 2.189 31.845 29.762 -0.178 0.000 1.790 70 H HN 0.468 nan 8.280 nan 0.000 0.556 71 V N 1.049 120.833 119.914 -0.216 0.000 2.903 71 V HA 0.221 4.341 4.120 -0.000 0.000 0.289 71 V C -1.184 174.857 176.094 -0.087 0.000 1.355 71 V CA -0.743 61.447 62.300 -0.182 0.000 0.953 71 V CB 1.900 33.558 31.823 -0.275 0.000 1.102 71 V HN 0.839 nan 8.190 nan 0.000 0.435 72 E N 4.294 124.477 120.200 -0.029 0.000 2.384 72 E HA 0.532 4.882 4.350 -0.000 0.000 0.266 72 E C 1.080 177.679 176.600 -0.002 0.000 1.012 72 E CA 1.759 58.153 56.400 -0.010 0.000 0.901 72 E CB 0.929 30.630 29.700 0.002 0.000 0.967 72 E HN 2.002 nan 8.360 nan 0.000 0.435 73 G N 2.618 111.411 108.800 -0.011 0.000 2.143 73 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.248 73 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.248 73 G C -0.121 174.763 174.900 -0.027 0.000 0.991 73 G CA 0.018 45.113 45.100 -0.008 0.000 0.689 73 G HN 0.607 nan 8.290 nan 0.000 0.522 74 C N -0.284 118.979 119.300 -0.062 0.000 2.985 74 C HA 0.645 5.105 4.460 -0.000 0.000 0.314 74 C C -0.067 174.861 174.990 -0.104 0.000 1.215 74 C CA -1.252 57.702 59.018 -0.107 0.000 1.414 74 C CB 2.011 29.617 27.740 -0.224 0.000 1.842 74 C HN 0.514 nan 8.230 nan 0.000 0.477 75 E N 0.906 121.048 120.200 -0.096 0.000 2.216 75 E HA 0.542 4.892 4.350 -0.000 0.000 0.279 75 E C -1.167 175.378 176.600 -0.091 0.000 0.997 75 E CA -0.455 55.894 56.400 -0.085 0.000 0.817 75 E CB 1.644 31.303 29.700 -0.067 0.000 1.096 75 E HN 0.409 nan 8.360 nan 0.000 0.393 76 V N 1.959 121.814 119.914 -0.099 0.000 2.370 76 V HA 0.561 4.681 4.120 -0.000 0.000 0.283 76 V C -0.140 175.846 176.094 -0.179 0.000 1.023 76 V CA -0.657 61.605 62.300 -0.062 0.000 0.857 76 V CB 1.123 32.949 31.823 0.005 0.000 0.985 76 V HN 0.769 nan 8.190 nan 0.000 0.443 77 A N 3.134 125.873 122.820 -0.134 0.000 2.342 77 A HA 0.755 5.075 4.320 -0.000 0.000 0.323 77 A C 0.017 177.549 177.584 -0.087 0.000 1.125 77 A CA -0.553 51.343 52.037 -0.234 0.000 0.785 77 A CB 0.830 19.762 19.000 -0.114 0.000 1.221 77 A HN 0.885 nan 8.150 nan 0.000 0.463 78 H N 0.629 119.676 119.070 -0.039 0.000 2.594 78 H HA 0.390 4.946 4.556 -0.000 0.000 0.279 78 H C 0.060 175.358 175.328 -0.051 0.000 1.042 78 H CA 0.290 56.314 56.048 -0.041 0.000 1.177 78 H CB 0.453 30.195 29.762 -0.032 0.000 1.524 78 H HN 0.440 nan 8.280 nan 0.000 0.537 79 S N -0.901 114.796 115.700 -0.004 0.000 2.720 79 S HA 0.360 4.830 4.470 -0.000 0.000 0.287 79 S C 1.148 175.641 174.600 -0.178 0.000 1.168 79 S CA -0.509 57.648 58.200 -0.071 0.000 0.832 79 S CB 2.097 65.256 63.200 -0.068 0.000 1.166 79 S HN -0.094 nan 8.310 nan 0.000 0.493 80 V N 1.513 121.241 119.914 -0.311 0.000 2.685 80 V HA 0.022 4.142 4.120 -0.000 0.000 0.244 80 V C 2.372 178.108 176.094 -0.597 0.000 1.054 80 V CA 1.432 63.342 62.300 -0.650 0.000 1.076 80 V CB -0.514 30.858 31.823 -0.753 0.000 0.725 80 V HN 0.968 nan 8.190 nan 0.000 0.467 81 E N 0.996 121.040 120.200 -0.260 0.000 2.118 81 E HA -0.283 4.067 4.350 -0.000 0.000 0.195 81 E C 1.983 178.536 176.600 -0.078 0.000 0.992 81 E CA 1.816 58.163 56.400 -0.089 0.000 0.804 81 E CB -0.045 29.639 29.700 -0.027 0.000 0.741 81 E HN 0.714 nan 8.360 nan 0.000 0.458 82 E N -0.003 120.128 120.200 -0.115 0.000 2.158 82 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 82 E C 2.249 178.798 176.600 -0.084 0.000 0.982 82 E CA 0.821 57.167 56.400 -0.090 0.000 0.823 82 E CB 0.268 29.898 29.700 -0.117 0.000 0.766 82 E HN 0.168 nan 8.360 nan 0.000 0.468 83 V N 0.961 120.795 119.914 -0.135 0.000 2.270 83 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 83 V C 1.950 178.048 176.094 0.007 0.000 1.043 83 V CA 1.531 63.783 62.300 -0.080 0.000 1.014 83 V CB -0.475 31.325 31.823 -0.038 0.000 0.645 83 V HN 0.169 nan 8.190 nan 0.000 0.447 84 F N 0.892 120.857 119.950 0.025 0.000 2.202 84 F HA -0.163 4.364 4.527 -0.000 0.000 0.301 84 F C 2.422 178.216 175.800 -0.010 0.000 1.082 84 F CA 1.636 59.633 58.000 -0.006 0.000 1.313 84 F CB -0.924 38.028 39.000 -0.079 0.000 1.024 84 F HN 0.292 nan 8.300 nan 0.000 0.495 85 E N 0.808 121.096 120.200 0.147 0.000 2.072 85 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 85 E C 2.047 178.678 176.600 0.053 0.000 0.985 85 E CA 1.404 57.849 56.400 0.075 0.000 0.801 85 E CB -0.555 29.163 29.700 0.030 0.000 0.750 85 E HN 0.421 nan 8.360 nan 0.000 0.452 86 L N -0.305 120.941 121.223 0.039 0.000 2.005 86 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 86 L C 2.170 179.071 176.870 0.051 0.000 1.072 86 L CA 1.242 56.097 54.840 0.025 0.000 0.744 86 L CB -0.378 41.682 42.059 0.001 0.000 0.895 86 L HN 0.241 nan 8.230 nan 0.000 0.433 87 C N 0.236 119.587 119.300 0.086 0.000 2.509 87 C HA -0.012 4.448 4.460 -0.000 0.000 0.301 87 C C 2.407 177.463 174.990 0.110 0.000 1.317 87 C CA -0.400 58.681 59.018 0.106 0.000 1.667 87 C CB -1.709 26.118 27.740 0.145 0.000 1.717 87 C HN 0.412 nan 8.230 nan 0.000 0.595 88 K N 1.941 122.395 120.400 0.091 0.000 2.281 88 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 88 K C 0.990 177.621 176.600 0.051 0.000 1.046 88 K CA 1.486 57.815 56.287 0.071 0.000 0.938 88 K CB -0.175 32.358 32.500 0.055 0.000 0.737 88 K HN 0.654 nan 8.250 nan 0.000 0.458 89 N N 0.395 119.125 118.700 0.050 0.000 2.205 89 N HA 0.022 4.762 4.740 -0.000 0.000 0.201 89 N C -0.605 174.938 175.510 0.054 0.000 1.128 89 N CA -0.424 52.651 53.050 0.043 0.000 0.867 89 N CB 0.550 39.057 38.487 0.033 0.000 0.996 89 N HN 0.116 nan 8.380 nan 0.000 0.503 90 E N 1.175 121.418 120.200 0.072 0.000 2.371 90 E HA -0.014 4.336 4.350 -0.000 0.000 0.257 90 E C 0.905 177.561 176.600 0.093 0.000 1.134 90 E CA 0.167 56.625 56.400 0.097 0.000 0.919 90 E CB 0.912 30.684 29.700 0.119 0.000 1.025 90 E HN 0.432 nan 8.360 nan 0.000 0.438 91 E N 0.376 120.653 120.200 0.127 0.000 2.251 91 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 91 E C 0.176 176.807 176.600 0.051 0.000 0.964 91 E CA 0.223 56.684 56.400 0.101 0.000 0.868 91 E CB 0.854 30.638 29.700 0.140 0.000 0.828 91 E HN 0.431 nan 8.360 nan 0.000 0.481 92 E N 0.978 121.208 120.200 0.049 0.000 2.388 92 E HA 0.327 4.677 4.350 -0.000 0.000 0.289 92 E C -1.391 175.165 176.600 -0.072 0.000 0.944 92 E CA -0.704 55.615 56.400 -0.136 0.000 0.792 92 E CB 1.638 31.089 29.700 -0.415 0.000 1.239 92 E HN 0.332 nan 8.360 nan 0.000 0.412 93 I N 0.255 120.775 120.570 -0.083 0.000 2.603 93 I HA 0.625 4.795 4.170 -0.000 0.000 0.300 93 I C -1.324 174.731 176.117 -0.104 0.000 1.017 93 I CA -0.979 60.344 61.300 0.038 0.000 1.098 93 I CB 1.387 39.446 38.000 0.098 0.000 1.279 93 I HN 0.330 nan 8.210 nan 0.000 0.437 94 F N 5.708 125.684 119.950 0.044 0.000 2.375 94 F HA 0.477 5.004 4.527 -0.000 0.000 0.361 94 F C 0.060 175.942 175.800 0.136 0.000 1.117 94 F CA -0.970 57.103 58.000 0.122 0.000 1.037 94 F CB 1.397 40.458 39.000 0.101 0.000 1.192 94 F HN 0.234 nan 8.300 nan 0.000 0.452 95 I N 4.320 125.064 120.570 0.289 0.000 2.517 95 I HA -0.089 4.081 4.170 -0.000 0.000 0.285 95 I C 0.450 176.740 176.117 0.287 0.000 1.106 95 I CA 0.436 61.788 61.300 0.086 0.000 1.402 95 I CB -0.381 37.600 38.000 -0.031 0.000 1.399 95 I HN 0.647 nan 8.210 nan 0.000 0.535 96 F N 4.151 124.031 119.950 -0.116 0.000 2.602 96 F HA 0.439 4.966 4.527 -0.000 0.000 0.284 96 F C 1.199 176.934 175.800 -0.109 0.000 1.111 96 F CA 0.091 58.082 58.000 -0.015 0.000 1.405 96 F CB 0.730 39.720 39.000 -0.016 0.000 1.121 96 F HN 0.505 nan 8.300 nan 0.000 0.603 97 G N -1.625 106.997 108.800 -0.298 0.000 2.646 97 G HA2 0.468 4.428 3.960 -0.000 0.000 0.291 97 G HA3 0.468 4.428 3.960 -0.000 0.000 0.291 97 G C -0.745 173.869 174.900 -0.476 0.000 1.445 97 G CA -0.208 44.684 45.100 -0.346 0.000 0.814 97 G HN 0.605 nan 8.290 nan 0.000 0.495 98 G N -1.088 107.547 108.800 -0.276 0.000 3.436 98 G HA2 0.357 4.317 3.960 -0.000 0.000 0.685 98 G HA3 0.357 4.317 3.960 -0.000 0.000 0.685 98 G C 0.977 175.803 174.900 -0.123 0.000 1.039 98 G CA 0.612 45.616 45.100 -0.160 0.000 0.879 98 G HN 2.115 nan 8.290 nan 0.000 0.478 99 A N 1.901 124.786 122.820 0.108 0.000 2.032 99 A HA -0.100 4.220 4.320 -0.000 0.000 0.221 99 A C 2.372 180.039 177.584 0.139 0.000 1.165 99 A CA 2.386 54.556 52.037 0.221 0.000 0.645 99 A CB -0.167 18.943 19.000 0.183 0.000 0.807 99 A HN 0.792 nan 8.150 nan 0.000 0.453 100 Q N -0.533 119.309 119.800 0.069 0.000 2.187 100 Q HA 0.010 4.350 4.340 -0.000 0.000 0.199 100 Q C 2.034 178.087 176.000 0.088 0.000 0.957 100 Q CA 0.788 56.632 55.803 0.067 0.000 0.857 100 Q CB -0.426 28.335 28.738 0.038 0.000 0.929 100 Q HN 0.647 nan 8.270 nan 0.000 0.453 101 I N -0.010 120.578 120.570 0.031 0.000 2.353 101 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 101 I C 2.081 178.334 176.117 0.226 0.000 1.119 101 I CA 1.025 62.389 61.300 0.107 0.000 1.417 101 I CB -1.265 36.693 38.000 -0.071 0.000 1.078 101 I HN 0.068 nan 8.210 nan 0.000 0.421 102 Y N 1.904 122.242 120.300 0.064 0.000 2.128 102 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 102 Y C 2.486 178.590 175.900 0.339 0.000 1.154 102 Y CA 1.216 59.273 58.100 -0.073 0.000 1.149 102 Y CB -1.051 37.251 38.460 -0.263 0.000 0.976 102 Y HN 0.224 nan 8.280 nan 0.000 0.505 103 D N 0.029 120.647 120.400 0.364 0.000 2.103 103 D HA -0.211 4.429 4.640 -0.000 0.000 0.190 103 D C 2.379 178.837 176.300 0.263 0.000 0.997 103 D CA 1.430 55.589 54.000 0.264 0.000 0.833 103 D CB -0.793 40.096 40.800 0.148 0.000 0.961 103 D HN 0.254 nan 8.370 nan 0.000 0.447 104 L N -0.815 120.541 121.223 0.221 0.000 2.129 104 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 104 L C 1.704 178.606 176.870 0.053 0.000 1.087 104 L CA 1.037 55.920 54.840 0.072 0.000 0.757 104 L CB -0.279 41.754 42.059 -0.044 0.000 0.896 104 L HN 0.024 nan 8.230 nan 0.000 0.434 105 F N -2.149 118.041 119.950 0.399 0.000 2.653 105 F HA 0.057 4.584 4.527 0.000 0.000 0.304 105 F C 1.644 177.804 175.800 0.600 0.000 1.092 105 F CA -0.361 57.995 58.000 0.593 0.000 1.279 105 F CB 0.191 39.543 39.000 0.587 0.000 1.044 105 F HN -0.096 nan 8.300 nan 0.000 0.564 106 L N 2.252 123.825 121.223 0.583 0.000 2.042 106 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 106 L C -0.795 176.150 176.870 0.125 0.000 1.076 106 L CA 2.232 57.282 54.840 0.349 0.000 0.749 106 L CB -1.490 40.724 42.059 0.259 0.000 0.893 106 L HN -0.104 nan 8.230 nan 0.000 0.432 107 P HA -0.062 nan 4.420 nan 0.000 0.242 107 P C -0.249 176.776 177.300 -0.458 0.000 1.197 107 P CA 1.224 64.094 63.100 -0.383 0.000 0.765 107 P CB -0.092 31.175 31.700 -0.721 0.000 0.936 108 Y N -3.046 117.390 120.300 0.227 0.000 2.717 108 Y HA 0.253 4.803 4.550 -0.000 0.000 0.250 108 Y C 0.661 176.694 175.900 0.222 0.000 1.149 108 Y CA -0.707 57.525 58.100 0.220 0.000 1.211 108 Y CB 0.169 38.865 38.460 0.393 0.000 1.289 108 Y HN -0.281 nan 8.280 nan 0.000 0.552 109 V N 1.924 122.013 119.914 0.292 0.000 2.530 109 V HA 0.170 4.290 4.120 -0.000 0.000 0.282 109 V C 0.224 176.499 176.094 0.303 0.000 1.048 109 V CA 0.457 62.896 62.300 0.230 0.000 0.997 109 V CB 1.288 33.018 31.823 -0.155 0.000 0.987 109 V HN 0.320 nan 8.190 nan 0.000 0.477 110 D N 4.492 125.055 120.400 0.271 0.000 2.422 110 D HA 0.199 4.839 4.640 -0.000 0.000 0.218 110 D C 0.365 176.875 176.300 0.351 0.000 1.047 110 D CA 0.405 54.539 54.000 0.224 0.000 0.885 110 D CB 0.874 41.746 40.800 0.120 0.000 1.035 110 D HN 0.500 nan 8.370 nan 0.000 0.502 111 K N 0.498 121.092 120.400 0.324 0.000 2.532 111 K HA 0.520 4.840 4.320 -0.000 0.000 0.265 111 K C -1.753 174.923 176.600 0.127 0.000 0.948 111 K CA -0.551 55.885 56.287 0.248 0.000 0.842 111 K CB 2.036 34.598 32.500 0.103 0.000 1.392 111 K HN -0.178 nan 8.250 nan 0.000 0.436 112 L N 4.094 125.346 121.223 0.048 0.000 2.415 112 L HA 0.408 4.748 4.340 -0.000 0.000 0.268 112 L C -1.370 175.635 176.870 0.224 0.000 0.984 112 L CA -0.929 53.973 54.840 0.102 0.000 0.853 112 L CB 1.002 42.943 42.059 -0.196 0.000 1.215 112 L HN 0.535 nan 8.230 nan 0.000 0.419 113 Y N 4.238 124.726 120.300 0.314 0.000 2.452 113 Y HA 0.447 4.996 4.550 -0.000 0.000 0.348 113 Y C 0.290 176.377 175.900 0.311 0.000 0.985 113 Y CA -0.589 57.733 58.100 0.370 0.000 1.214 113 Y CB 0.484 39.199 38.460 0.426 0.000 1.136 113 Y HN 0.373 nan 8.280 nan 0.000 0.523 114 I N 3.964 124.806 120.570 0.453 0.000 2.437 114 I HA 0.192 4.362 4.170 -0.000 0.000 0.279 114 I C -0.437 175.901 176.117 0.369 0.000 1.028 114 I CA -0.516 60.962 61.300 0.297 0.000 1.142 114 I CB 1.240 39.373 38.000 0.222 0.000 1.266 114 I HN 0.511 nan 8.210 nan 0.000 0.461 115 T N 6.037 120.755 114.554 0.273 0.000 2.761 115 T HA 0.251 4.601 4.350 -0.000 0.000 0.296 115 T C -0.019 174.745 174.700 0.108 0.000 0.934 115 T CA -0.396 61.835 62.100 0.219 0.000 1.091 115 T CB 0.256 69.224 68.868 0.166 0.000 0.896 115 T HN 0.403 nan 8.240 nan 0.000 0.515 116 K N 3.379 123.894 120.400 0.191 0.000 2.339 116 K HA 0.461 4.781 4.320 -0.000 0.000 0.264 116 K C -0.617 176.061 176.600 0.130 0.000 0.986 116 K CA -0.773 55.576 56.287 0.105 0.000 0.866 116 K CB 1.187 33.776 32.500 0.149 0.000 1.103 116 K HN 0.370 nan 8.250 nan 0.000 0.441 117 I N 2.506 123.020 120.570 -0.094 0.000 2.575 117 I HA -0.007 4.163 4.170 -0.000 0.000 0.285 117 I C 0.846 177.054 176.117 0.152 0.000 1.085 117 I CA 0.000 61.281 61.300 -0.033 0.000 1.403 117 I CB 0.358 38.135 38.000 -0.372 0.000 1.409 117 I HN 0.531 nan 8.210 nan 0.000 0.557 118 H N 5.954 125.055 119.070 0.052 0.000 2.640 118 H HA 0.214 4.770 4.556 0.000 0.000 0.220 118 H C -0.469 174.866 175.328 0.012 0.000 1.852 118 H CA 0.012 56.086 56.048 0.044 0.000 1.275 118 H CB -0.290 29.537 29.762 0.108 0.000 1.675 118 H HN 0.467 nan 8.280 nan 0.000 0.523 119 H N 0.193 119.134 119.070 -0.214 0.000 3.068 119 H HA 0.308 4.864 4.556 -0.000 0.000 0.342 119 H C -1.483 173.465 175.328 -0.634 0.000 1.284 119 H CA -0.630 55.110 56.048 -0.513 0.000 1.181 119 H CB 2.042 31.222 29.762 -0.970 0.000 1.898 119 H HN 0.363 nan 8.280 nan 0.000 0.540 120 A N 4.674 126.875 122.820 -1.032 0.000 2.478 120 A HA 0.452 4.772 4.320 -0.000 0.000 0.327 120 A C -1.033 176.233 177.584 -0.530 0.000 1.431 120 A CA -0.409 51.275 52.037 -0.588 0.000 1.014 120 A CB -0.978 17.788 19.000 -0.390 0.000 1.143 120 A HN 0.348 nan 8.150 nan 0.000 0.532 121 F N 0.615 120.585 119.950 0.034 0.000 2.379 121 F HA 0.444 4.971 4.527 -0.000 0.000 0.332 121 F C 0.820 176.652 175.800 0.053 0.000 1.096 121 F CA -0.580 57.488 58.000 0.113 0.000 1.105 121 F CB 1.162 40.285 39.000 0.204 0.000 1.189 121 F HN 0.582 nan 8.300 nan 0.000 0.515 122 E N 1.378 121.721 120.200 0.239 0.000 2.259 122 E HA 0.546 4.896 4.350 -0.000 0.000 0.281 122 E C -0.165 176.500 176.600 0.108 0.000 1.037 122 E CA -0.102 56.388 56.400 0.150 0.000 0.854 122 E CB 0.787 30.560 29.700 0.122 0.000 1.051 122 E HN 0.735 nan 8.360 nan 0.000 0.409 123 G N 2.865 111.700 108.800 0.059 0.000 2.788 123 G HA2 0.309 4.269 3.960 -0.000 0.000 0.293 123 G HA3 0.309 4.269 3.960 -0.000 0.000 0.293 123 G C -0.408 174.526 174.900 0.058 0.000 1.392 123 G CA -0.046 45.032 45.100 -0.038 0.000 0.810 123 G HN 0.556 nan 8.290 nan 0.000 0.508 124 D N -1.531 118.887 120.400 0.029 0.000 3.194 124 D HA 0.084 4.724 4.640 -0.000 0.000 0.290 124 D C 1.459 177.935 176.300 0.293 0.000 1.280 124 D CA 1.274 55.388 54.000 0.190 0.000 1.058 124 D CB 0.059 40.917 40.800 0.097 0.000 1.241 124 D HN 0.572 nan 8.370 nan 0.000 0.421 125 T N -0.640 113.979 114.554 0.108 0.000 2.779 125 T HA 0.443 4.793 4.350 -0.000 0.000 0.296 125 T C -0.239 174.529 174.700 0.113 0.000 0.938 125 T CA -0.481 61.718 62.100 0.165 0.000 1.119 125 T CB 0.004 68.919 68.868 0.078 0.000 0.891 125 T HN -0.027 nan 8.240 nan 0.000 0.526 126 F N 2.145 122.169 119.950 0.124 0.000 2.541 126 F HA 0.636 5.163 4.527 0.000 0.000 0.331 126 F C -0.089 175.844 175.800 0.222 0.000 1.057 126 F CA -1.951 56.147 58.000 0.163 0.000 0.975 126 F CB 1.410 40.478 39.000 0.114 0.000 1.246 126 F HN 0.636 nan 8.300 nan 0.000 0.484 127 F N 3.854 123.950 119.950 0.244 0.000 2.408 127 F HA 0.563 5.090 4.527 0.000 0.000 0.344 127 F C -2.371 173.509 175.800 0.133 0.000 1.112 127 F CA -2.991 55.094 58.000 0.142 0.000 1.096 127 F CB 0.704 39.730 39.000 0.043 0.000 1.129 127 F HN 0.182 nan 8.300 nan 0.000 0.486 128 P HA 0.248 nan 4.420 nan 0.000 0.272 128 P C -0.354 176.719 177.300 -0.379 0.000 1.223 128 P CA 0.073 62.965 63.100 -0.347 0.000 0.784 128 P CB 0.252 31.773 31.700 -0.300 0.000 0.923 129 E N 1.421 121.528 120.200 -0.155 0.000 2.585 129 E HA 0.452 4.802 4.350 -0.000 0.000 0.256 129 E C 0.282 176.820 176.600 -0.103 0.000 1.383 129 E CA 0.529 56.874 56.400 -0.091 0.000 1.029 129 E CB 0.098 29.775 29.700 -0.039 0.000 1.044 129 E HN 0.609 nan 8.360 nan 0.000 0.595 130 M N -1.243 118.328 119.600 -0.047 0.000 1.643 130 M HA 0.303 4.783 4.480 -0.000 0.000 0.566 130 M C -1.573 174.766 176.300 0.066 0.000 2.222 130 M CA 0.013 55.310 55.300 -0.005 0.000 0.539 130 M CB 1.479 34.028 32.600 -0.086 0.000 4.316 130 M HN 0.806 nan 8.290 nan 0.000 0.491 135 W N 1.281 122.570 121.300 -0.018 0.000 3.078 135 W HA -0.173 4.486 4.660 -0.000 0.000 0.437 135 W C 0.344 176.923 176.519 0.100 0.000 1.426 135 W CA 0.678 58.032 57.345 0.015 0.000 0.459 135 W CB -0.177 29.236 29.460 -0.077 0.000 2.859 135 W HN 0.317 nan 8.180 nan 0.000 0.416 136 K N 2.389 123.028 120.400 0.399 0.000 2.318 136 K HA 0.448 4.768 4.320 -0.000 0.000 0.249 136 K C -0.544 176.284 176.600 0.380 0.000 0.942 136 K CA -0.839 55.635 56.287 0.312 0.000 0.808 136 K CB 1.742 34.334 32.500 0.153 0.000 1.189 136 K HN 0.491 nan 8.250 nan 0.000 0.428 137 E N 2.138 122.469 120.200 0.219 0.000 2.301 137 E HA 0.128 4.478 4.350 -0.000 0.000 0.275 137 E C -0.372 176.218 176.600 -0.016 0.000 1.030 137 E CA -0.307 56.049 56.400 -0.074 0.000 0.852 137 E CB 1.591 31.197 29.700 -0.157 0.000 1.060 137 E HN 0.367 nan 8.360 nan 0.000 0.401 138 V N 5.361 125.249 119.914 -0.043 0.000 3.562 138 V HA 0.380 4.500 4.120 -0.000 0.000 0.270 138 V C -0.952 175.236 176.094 0.157 0.000 1.418 138 V CA 0.053 62.385 62.300 0.054 0.000 1.033 138 V CB 0.343 32.201 31.823 0.058 0.000 0.820 138 V HN 0.630 nan 8.190 nan 0.000 0.441 139 F N -0.446 119.454 119.950 -0.083 0.000 2.654 139 F HA 0.644 5.171 4.527 -0.000 0.000 0.314 139 F C -1.679 174.095 175.800 -0.043 0.000 1.116 139 F CA -0.570 57.410 58.000 -0.034 0.000 1.017 139 F CB 1.726 40.731 39.000 0.009 0.000 1.285 139 F HN -0.176 nan 8.300 nan 0.000 0.448 140 V N 5.111 124.476 119.914 -0.915 0.000 2.925 140 V HA 0.762 4.882 4.120 -0.000 0.000 0.311 140 V C -1.749 173.798 176.094 -0.912 0.000 1.104 140 V CA -0.113 61.771 62.300 -0.693 0.000 0.954 140 V CB 2.047 33.685 31.823 -0.309 0.000 1.022 140 V HN 0.929 nan 8.190 nan 0.000 0.427 141 E N 4.205 124.103 120.200 -0.504 0.000 2.347 141 E HA 0.319 4.669 4.350 -0.000 0.000 0.285 141 E C -1.470 174.918 176.600 -0.353 0.000 0.925 141 E CA -0.759 55.457 56.400 -0.305 0.000 0.779 141 E CB 1.985 31.649 29.700 -0.060 0.000 1.233 141 E HN 0.778 nan 8.360 nan 0.000 0.414 142 K N 2.032 122.131 120.400 -0.502 0.000 2.382 142 K HA 0.295 4.615 4.320 -0.000 0.000 0.275 142 K C 0.028 176.110 176.600 -0.863 0.000 1.009 142 K CA 0.283 55.957 56.287 -1.021 0.000 0.970 142 K CB 0.653 32.590 32.500 -0.937 0.000 0.934 142 K HN 0.556 nan 8.250 nan 0.000 0.479 143 G N 2.521 110.525 108.800 -1.327 0.000 2.451 143 G HA2 0.257 4.217 3.960 -0.000 0.000 0.303 143 G HA3 0.257 4.217 3.960 -0.000 0.000 0.303 143 G C -0.930 173.386 174.900 -0.973 0.000 1.166 143 G CA -0.797 43.493 45.100 -1.350 0.000 0.884 143 G HN 0.595 nan 8.290 nan 0.000 0.514 144 L N 1.803 122.797 121.223 -0.382 0.000 2.617 144 L HA 0.228 4.568 4.340 -0.000 0.000 0.282 144 L C 0.790 177.579 176.870 -0.135 0.000 1.174 144 L CA 0.000 54.732 54.840 -0.180 0.000 1.016 144 L CB -0.678 41.382 42.059 0.002 0.000 1.337 144 L HN 0.338 nan 8.230 nan 0.000 0.460 145 T N 4.251 118.667 114.554 -0.229 0.000 2.834 145 T HA 0.296 4.646 4.350 -0.000 0.000 0.298 145 T C -0.267 174.401 174.700 -0.052 0.000 0.966 145 T CA -0.105 61.933 62.100 -0.104 0.000 1.141 145 T CB 0.552 69.327 68.868 -0.155 0.000 0.905 145 T HN 0.581 nan 8.240 nan 0.000 0.535 146 D N 1.189 121.581 120.400 -0.012 0.000 2.837 146 D HA 0.347 4.987 4.640 -0.000 0.000 0.294 146 D C 1.005 177.284 176.300 -0.036 0.000 1.158 146 D CA -0.721 53.269 54.000 -0.018 0.000 1.073 146 D CB 0.798 41.604 40.800 0.010 0.000 1.419 146 D HN 0.377 nan 8.370 nan 0.000 0.584 147 E N -0.195 119.987 120.200 -0.029 0.000 2.107 147 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 147 E C 0.806 177.385 176.600 -0.035 0.000 0.982 147 E CA 0.932 57.309 56.400 -0.038 0.000 0.809 147 E CB 0.171 29.856 29.700 -0.026 0.000 0.756 147 E HN -0.055 nan 8.360 nan 0.000 0.459 148 K N 0.823 121.216 120.400 -0.011 0.000 2.446 148 K HA 0.145 4.465 4.320 -0.000 0.000 0.203 148 K C -0.771 175.845 176.600 0.027 0.000 1.027 148 K CA -0.019 56.271 56.287 0.005 0.000 1.166 148 K CB 0.161 32.672 32.500 0.018 0.000 0.869 148 K HN -0.042 nan 8.250 nan 0.000 0.504 149 N N 0.547 119.257 118.700 0.016 0.000 2.697 149 N HA 0.142 4.882 4.740 -0.000 0.000 0.253 149 N C -2.651 172.849 175.510 -0.018 0.000 1.604 149 N CA -1.002 52.092 53.050 0.073 0.000 0.772 149 N CB 1.623 40.220 38.487 0.182 0.000 1.267 149 N HN -0.063 nan 8.380 nan 0.000 0.510 150 P HA 0.041 nan 4.420 nan 0.000 0.259 150 P C -0.927 175.905 177.300 -0.781 0.000 1.307 150 P CA 0.912 63.708 63.100 -0.507 0.000 0.768 150 P CB -0.316 30.970 31.700 -0.690 0.000 1.199 151 Y N -3.541 116.809 120.300 0.084 0.000 2.571 151 Y HA 0.409 4.959 4.550 0.000 0.000 0.341 151 Y C 0.531 176.498 175.900 0.113 0.000 1.076 151 Y CA -1.279 56.875 58.100 0.090 0.000 1.029 151 Y CB 0.790 39.328 38.460 0.130 0.000 1.308 151 Y HN -0.463 nan 8.280 nan 0.000 0.461 152 T N 2.373 117.043 114.554 0.192 0.000 2.817 152 T HA 0.567 4.917 4.350 -0.000 0.000 0.293 152 T C -1.174 173.491 174.700 -0.059 0.000 0.964 152 T CA -0.095 61.959 62.100 -0.077 0.000 1.085 152 T CB -0.271 68.507 68.868 -0.149 0.000 0.921 152 T HN 0.558 nan 8.240 nan 0.000 0.502 153 Y N 2.232 122.313 120.300 -0.364 0.000 2.655 153 Y HA 0.744 5.294 4.550 0.000 0.000 0.336 153 Y C -2.043 173.516 175.900 -0.569 0.000 1.154 153 Y CA -1.772 56.145 58.100 -0.306 0.000 1.055 153 Y CB 1.145 39.444 38.460 -0.268 0.000 1.295 153 Y HN 0.501 nan 8.280 nan 0.000 0.465 154 Y N 0.387 120.537 120.300 -0.249 0.000 2.421 154 Y HA 0.481 5.031 4.550 -0.000 0.000 0.339 154 Y C -1.245 174.354 175.900 -0.502 0.000 0.996 154 Y CA -1.518 56.297 58.100 -0.475 0.000 1.046 154 Y CB 1.618 39.888 38.460 -0.317 0.000 1.226 154 Y HN 0.591 nan 8.280 nan 0.000 0.445 155 Y N 2.944 123.085 120.300 -0.264 0.000 2.309 155 Y HA 0.417 4.966 4.550 -0.000 0.000 0.327 155 Y C 0.333 175.968 175.900 -0.441 0.000 1.172 155 Y CA -0.156 57.787 58.100 -0.261 0.000 1.280 155 Y CB 0.701 38.919 38.460 -0.404 0.000 1.234 155 Y HN 0.473 nan 8.280 nan 0.000 0.512 156 H N 1.291 120.508 119.070 0.245 0.000 2.806 156 H HA 0.589 5.145 4.556 0.000 0.000 0.367 156 H C -1.346 174.030 175.328 0.080 0.000 1.136 156 H CA -0.848 55.240 56.048 0.067 0.000 1.178 156 H CB 2.195 32.002 29.762 0.074 0.000 1.718 156 H HN 0.384 nan 8.280 nan 0.000 0.540 157 V N 3.156 123.053 119.914 -0.029 0.000 2.588 157 V HA 0.306 4.426 4.120 -0.000 0.000 0.304 157 V C -1.133 174.770 176.094 -0.319 0.000 1.042 157 V CA -0.806 61.425 62.300 -0.115 0.000 0.877 157 V CB 1.553 33.330 31.823 -0.078 0.000 0.996 157 V HN 0.594 nan 8.190 nan 0.000 0.425 158 Y N 1.614 121.920 120.300 0.010 0.000 2.446 158 Y HA 0.633 5.184 4.550 0.000 0.000 0.345 158 Y C 0.243 176.270 175.900 0.213 0.000 0.984 158 Y CA -0.743 57.435 58.100 0.129 0.000 1.058 158 Y CB 2.128 40.664 38.460 0.127 0.000 1.220 158 Y HN 0.569 nan 8.280 nan 0.000 0.455 159 E N 2.148 122.584 120.200 0.394 0.000 2.218 159 E HA 0.228 4.578 4.350 -0.000 0.000 0.263 159 E C -1.162 175.563 176.600 0.208 0.000 0.879 159 E CA -1.166 55.412 56.400 0.296 0.000 0.762 159 E CB 1.948 31.728 29.700 0.132 0.000 1.166 159 E HN 0.439 nan 8.360 nan 0.000 0.415 160 K N 2.532 122.918 120.400 -0.024 0.000 2.510 160 K HA -0.185 4.135 4.320 -0.000 0.000 0.272 160 K C 0.078 176.546 176.600 -0.220 0.000 1.025 160 K CA 0.681 56.667 56.287 -0.500 0.000 1.134 160 K CB 0.395 32.519 32.500 -0.626 0.000 0.827 160 K HN 0.466 nan 8.250 nan 0.000 0.485 161 Q N 3.130 122.805 119.800 -0.208 0.000 2.364 161 Q HA -0.044 4.296 4.340 -0.000 0.000 0.267 161 Q C -0.550 175.387 176.000 -0.105 0.000 0.999 161 Q CA 0.019 55.765 55.803 -0.094 0.000 0.886 161 Q CB 0.704 29.407 28.738 -0.059 0.000 1.243 161 Q HN 0.493 nan 8.270 nan 0.000 0.415 162 Q N 0.980 120.744 119.800 -0.060 0.000 2.436 162 Q HA -0.050 4.290 4.340 -0.000 0.000 0.326 162 Q C -0.176 175.785 176.000 -0.063 0.000 1.079 162 Q CA 0.122 55.892 55.803 -0.055 0.000 1.049 162 Q CB -0.067 28.652 28.738 -0.031 0.000 1.047 162 Q HN 0.522 nan 8.270 nan 0.000 0.386 163 L N 3.981 125.161 121.223 -0.072 0.000 2.415 163 L HA 0.263 4.603 4.340 -0.000 0.000 0.269 163 L C 0.156 176.998 176.870 -0.046 0.000 1.244 163 L CA -0.478 54.322 54.840 -0.067 0.000 1.113 163 L CB -0.420 41.594 42.059 -0.075 0.000 1.352 163 L HN 0.454 nan 8.230 nan 0.000 0.433 164 V N 3.349 123.240 119.914 -0.038 0.000 2.488 164 V HA 0.396 4.516 4.120 -0.000 0.000 0.277 164 V C -1.150 174.928 176.094 -0.026 0.000 1.046 164 V CA -1.472 60.812 62.300 -0.028 0.000 0.986 164 V CB 0.614 32.424 31.823 -0.022 0.000 0.989 164 V HN 0.944 nan 8.190 nan 0.000 0.475 165 P HA 0.550 nan 4.420 nan 0.000 0.271 165 P C 0.046 177.336 177.300 -0.018 0.000 1.233 165 P CA -0.102 62.986 63.100 -0.021 0.000 0.789 165 P CB 0.378 32.068 31.700 -0.018 0.000 0.951 166 R N 0.000 120.490 120.500 -0.017 0.000 2.786 166 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 166 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 166 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535