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 3oag_1_C DATA FIRST_RESID 1 DATA SEQUENCE LTLGNTTSSV ILTNYMDTQY YGEIGIGTPP QTFKVVFDTG SSNVWVPSSK DATA SEQUENCE cSRLYTAcVY HKLFDASDSS SYKHNGTELT LRYSTGTVSG FLSQDIITVG DATA SEQUENCE GITVTQMFGE VTEMPALPFM LAEFDGVVGM GFIEQAIGRV TPIFDNIISQ DATA SEQUENCE GVLKEDVFSF YYNRD 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.866 176.870 -0.006 0.000 1.165 1 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 1 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 2 T N 1.040 115.590 114.554 -0.007 0.000 2.907 2 T HA 0.748 5.098 4.350 0.000 0.000 0.290 2 T C -0.909 173.788 174.700 -0.005 0.000 1.066 2 T CA -0.376 61.721 62.100 -0.006 0.000 1.012 2 T CB 1.650 70.513 68.868 -0.008 0.000 1.184 2 T HN 0.377 nan 8.240 nan 0.000 0.522 3 L N 2.209 123.429 121.223 -0.004 0.000 3.267 3 L HA 0.445 4.785 4.340 0.000 0.000 0.289 3 L C 1.585 178.453 176.870 -0.003 0.000 1.260 3 L CA -0.245 54.593 54.840 -0.004 0.000 1.034 3 L CB -0.064 41.993 42.059 -0.003 0.000 1.413 3 L HN 1.043 nan 8.230 nan 0.000 0.594 4 G N 1.162 109.961 108.800 -0.003 0.000 2.780 4 G HA2 -0.338 3.622 3.960 0.000 0.000 0.334 4 G HA3 -0.338 3.622 3.960 0.000 0.000 0.334 4 G C 0.919 175.819 174.900 -0.000 0.000 0.244 4 G CA 0.331 45.430 45.100 -0.001 0.000 1.197 4 G HN 0.372 nan 8.290 nan 0.000 0.369 5 N N 0.452 119.152 118.700 -0.001 0.000 2.654 5 N HA -0.017 4.723 4.740 0.000 0.000 0.204 5 N C 0.687 176.196 175.510 -0.000 0.000 1.446 5 N CA 0.480 53.530 53.050 -0.001 0.000 0.895 5 N CB 0.073 38.558 38.487 -0.003 0.000 1.132 5 N HN 0.405 nan 8.380 nan 0.000 0.462 6 T N -0.148 114.406 114.554 0.001 0.000 2.767 6 T HA 0.399 4.749 4.350 0.000 0.000 0.288 6 T C 0.484 175.189 174.700 0.007 0.000 0.963 6 T CA -0.565 61.536 62.100 0.001 0.000 1.019 6 T CB 1.276 70.144 68.868 -0.001 0.000 0.923 6 T HN 0.222 nan 8.240 nan 0.000 0.468 7 T N -0.474 114.083 114.554 0.005 0.000 2.901 7 T HA 0.838 5.188 4.350 0.000 0.000 0.293 7 T C -0.408 174.293 174.700 0.002 0.000 1.084 7 T CA -0.911 61.195 62.100 0.010 0.000 1.008 7 T CB 1.899 70.770 68.868 0.006 0.000 1.170 7 T HN 0.601 nan 8.240 nan 0.000 0.509 8 S N 0.077 115.779 115.700 0.002 0.000 2.627 8 S HA 0.872 5.342 4.470 0.000 0.000 0.283 8 S C -0.817 173.760 174.600 -0.038 0.000 1.127 8 S CA -0.592 57.600 58.200 -0.013 0.000 0.863 8 S CB 1.596 64.792 63.200 -0.007 0.000 1.121 8 S HN 1.630 nan 8.310 nan 0.000 0.479 9 S N 0.092 115.761 115.700 -0.053 0.000 2.569 9 S HA 0.789 5.259 4.470 0.000 0.000 0.280 9 S C -1.238 173.300 174.600 -0.104 0.000 1.111 9 S CA -0.795 57.350 58.200 -0.091 0.000 0.887 9 S CB 1.276 64.431 63.200 -0.074 0.000 1.095 9 S HN 0.981 nan 8.310 nan 0.000 0.476 10 V N 2.908 122.716 119.914 -0.178 0.000 2.409 10 V HA 0.410 4.530 4.120 0.000 0.000 0.291 10 V C -0.438 175.578 176.094 -0.131 0.000 1.020 10 V CA -0.859 61.339 62.300 -0.170 0.000 0.848 10 V CB 1.311 32.931 31.823 -0.339 0.000 0.990 10 V HN 0.829 nan 8.190 nan 0.000 0.430 11 I N 5.848 126.391 120.570 -0.046 0.000 2.496 11 I HA 0.284 4.454 4.170 0.000 0.000 0.285 11 I C 0.098 176.217 176.117 0.003 0.000 1.080 11 I CA 0.245 61.540 61.300 -0.009 0.000 1.404 11 I CB 0.835 38.841 38.000 0.011 0.000 1.403 11 I HN 0.415 nan 8.210 nan 0.000 0.539 12 L N 5.570 126.802 121.223 0.016 0.000 2.331 12 L HA 0.473 4.813 4.340 0.000 0.000 0.275 12 L C 0.380 177.206 176.870 -0.074 0.000 1.022 12 L CA -0.643 54.203 54.840 0.010 0.000 0.812 12 L CB 1.733 43.860 42.059 0.114 0.000 1.257 12 L HN 0.503 nan 8.230 nan 0.000 0.435 13 T N 0.995 115.374 114.554 -0.291 0.000 2.875 13 T HA 0.189 4.539 4.350 0.000 0.000 0.284 13 T C -0.125 174.314 174.700 -0.434 0.000 0.995 13 T CA -0.401 61.461 62.100 -0.397 0.000 1.060 13 T CB 0.977 69.465 68.868 -0.633 0.000 0.967 13 T HN 0.405 nan 8.240 nan 0.000 0.476 14 N N 2.091 120.616 118.700 -0.292 0.000 2.485 14 N HA 0.119 4.859 4.740 0.000 0.000 0.243 14 N C -1.574 173.790 175.510 -0.242 0.000 0.987 14 N CA -0.648 52.127 53.050 -0.458 0.000 0.940 14 N CB 0.177 38.451 38.487 -0.355 0.000 1.122 14 N HN 0.575 nan 8.380 nan 0.000 0.509 15 Y N 6.434 126.548 120.300 -0.312 0.000 2.535 15 Y HA 0.197 4.748 4.550 0.000 0.000 0.349 15 Y C 0.981 176.793 175.900 -0.147 0.000 0.992 15 Y CA -0.638 57.405 58.100 -0.095 0.000 1.248 15 Y CB -0.114 38.433 38.460 0.145 0.000 1.124 15 Y HN 0.659 nan 8.280 nan 0.000 0.520 16 M N 2.496 121.817 119.600 -0.466 0.000 2.682 16 M HA -0.332 4.148 4.480 0.000 0.000 0.196 16 M C -0.457 175.636 176.300 -0.346 0.000 0.542 16 M CA 1.680 56.691 55.300 -0.481 0.000 0.593 16 M CB -1.948 30.205 32.600 -0.744 0.000 2.183 16 M HN 0.599 nan 8.290 nan 0.000 0.663 17 D N -0.962 119.233 120.400 -0.341 0.000 3.076 17 D HA -0.167 4.473 4.640 0.000 0.000 0.218 17 D C 1.031 177.233 176.300 -0.163 0.000 1.156 17 D CA 2.020 55.882 54.000 -0.229 0.000 0.921 17 D CB -1.397 39.360 40.800 -0.073 0.000 1.113 17 D HN 1.014 nan 8.370 nan 0.000 0.418 18 T N -4.743 109.655 114.554 -0.260 0.000 2.966 18 T HA 0.211 4.561 4.350 0.000 0.000 0.254 18 T C 0.551 175.242 174.700 -0.015 0.000 0.961 18 T CA -0.144 61.904 62.100 -0.086 0.000 0.915 18 T CB 0.835 69.654 68.868 -0.081 0.000 1.186 18 T HN 0.081 nan 8.240 nan 0.000 0.505 19 Q N 0.304 120.043 119.800 -0.102 0.000 2.304 19 Q HA 0.535 4.876 4.340 0.000 0.000 0.270 19 Q C -2.100 173.837 176.000 -0.104 0.000 1.035 19 Q CA -0.711 55.169 55.803 0.127 0.000 0.781 19 Q CB 2.384 31.421 28.738 0.498 0.000 1.261 19 Q HN 0.456 nan 8.270 nan 0.000 0.444 20 Y N 2.463 122.769 120.300 0.009 0.000 2.332 20 Y HA 0.411 4.961 4.550 0.000 0.000 0.326 20 Y C -0.940 175.013 175.900 0.089 0.000 0.978 20 Y CA -0.879 57.143 58.100 -0.130 0.000 1.205 20 Y CB 1.036 39.153 38.460 -0.572 0.000 1.131 20 Y HN 0.508 nan 8.280 nan 0.000 0.462 21 Y N 0.256 120.658 120.300 0.169 0.000 2.553 21 Y HA 1.005 5.555 4.550 -0.000 0.000 0.347 21 Y C -0.212 175.830 175.900 0.238 0.000 1.019 21 Y CA -1.622 56.585 58.100 0.179 0.000 1.032 21 Y CB 1.471 40.007 38.460 0.126 0.000 1.284 21 Y HN 0.594 nan 8.280 nan 0.000 0.466 22 G N 0.406 109.487 108.800 0.469 0.000 3.211 22 G HA2 0.638 4.598 3.960 0.000 0.000 0.262 22 G HA3 0.638 4.598 3.960 0.000 0.000 0.262 22 G C -1.658 173.473 174.900 0.384 0.000 1.352 22 G CA -1.242 44.085 45.100 0.379 0.000 1.004 22 G HN 0.657 nan 8.290 nan 0.000 0.559 23 E N -0.465 119.913 120.200 0.296 0.000 2.199 23 E HA 0.497 4.847 4.350 0.000 0.000 0.269 23 E C -0.657 176.076 176.600 0.221 0.000 0.899 23 E CA -0.499 56.043 56.400 0.236 0.000 0.772 23 E CB 2.613 32.417 29.700 0.174 0.000 1.155 23 E HN 0.565 nan 8.360 nan 0.000 0.408 24 I N -1.824 118.856 120.570 0.182 0.000 2.846 24 I HA 0.761 4.931 4.170 0.000 0.000 0.307 24 I C 0.008 176.203 176.117 0.129 0.000 1.053 24 I CA -1.025 60.354 61.300 0.131 0.000 1.050 24 I CB 2.060 40.095 38.000 0.057 0.000 1.239 24 I HN 0.482 nan 8.210 nan 0.000 0.439 25 G N 4.784 113.634 108.800 0.083 0.000 2.371 25 G HA2 0.706 4.667 3.960 0.000 0.000 0.326 25 G HA3 0.706 4.667 3.960 0.000 0.000 0.326 25 G C -0.853 174.060 174.900 0.021 0.000 1.127 25 G CA -0.726 44.429 45.100 0.091 0.000 0.885 25 G HN 0.617 nan 8.290 nan 0.000 0.477 26 I N 1.497 122.100 120.570 0.056 0.000 2.466 26 I HA 0.679 4.849 4.170 0.000 0.000 0.289 26 I C 0.578 176.766 176.117 0.118 0.000 1.026 26 I CA -0.336 60.893 61.300 -0.119 0.000 1.078 26 I CB 1.748 39.409 38.000 -0.564 0.000 1.249 26 I HN 1.000 nan 8.210 nan 0.000 0.429 27 G N 3.816 112.685 108.800 0.115 0.000 2.661 27 G HA2 -0.103 3.858 3.960 0.000 0.000 0.685 27 G HA3 -0.103 3.858 3.960 0.000 0.000 0.685 27 G C -0.693 174.307 174.900 0.166 0.000 1.298 27 G CA -0.963 44.284 45.100 0.244 0.000 0.855 27 G HN 0.557 nan 8.290 nan 0.000 0.560 28 T N 3.604 118.256 114.554 0.163 0.000 2.864 28 T HA 0.667 5.017 4.350 0.000 0.000 0.310 28 T C -2.250 172.510 174.700 0.099 0.000 1.040 28 T CA -0.612 61.556 62.100 0.112 0.000 0.977 28 T CB 2.186 71.113 68.868 0.098 0.000 0.976 28 T HN 0.622 nan 8.240 nan 0.000 0.459 29 P HA 0.438 nan 4.420 nan 0.000 0.278 29 P C -2.912 174.443 177.300 0.092 0.000 1.266 29 P CA -2.303 60.841 63.100 0.072 0.000 0.807 29 P CB -0.371 31.360 31.700 0.051 0.000 1.094 30 P HA 0.178 nan 4.420 nan 0.000 0.271 30 P C -0.611 176.755 177.300 0.110 0.000 1.220 30 P CA 0.301 63.462 63.100 0.102 0.000 0.768 30 P CB 0.161 31.906 31.700 0.076 0.000 0.848 31 Q N 1.262 121.171 119.800 0.181 0.000 2.331 31 Q HA 0.293 4.633 4.340 0.000 0.000 0.257 31 Q C 0.240 176.319 176.000 0.130 0.000 0.957 31 Q CA -0.459 55.436 55.803 0.153 0.000 0.923 31 Q CB 0.629 29.563 28.738 0.327 0.000 1.212 31 Q HN 0.457 nan 8.270 nan 0.000 0.443 32 T N -0.055 114.470 114.554 -0.048 0.000 2.832 32 T HA 0.500 4.850 4.350 0.000 0.000 0.296 32 T C -0.422 174.139 174.700 -0.232 0.000 0.968 32 T CA -0.315 61.775 62.100 -0.018 0.000 1.107 32 T CB 0.239 69.103 68.868 -0.007 0.000 0.916 32 T HN 0.269 nan 8.240 nan 0.000 0.517 33 F N 1.144 121.114 119.950 0.034 0.000 2.540 33 F HA 0.458 4.985 4.527 -0.000 0.000 0.317 33 F C 0.569 176.408 175.800 0.066 0.000 1.104 33 F CA -1.368 56.654 58.000 0.037 0.000 0.913 33 F CB 2.260 41.255 39.000 -0.009 0.000 1.170 33 F HN 0.434 nan 8.300 nan 0.000 0.450 34 K N 3.030 123.575 120.400 0.241 0.000 2.322 34 K HA 0.568 4.888 4.320 0.000 0.000 0.283 34 K C -0.766 175.982 176.600 0.246 0.000 1.042 34 K CA -0.533 55.913 56.287 0.266 0.000 0.958 34 K CB 1.133 33.751 32.500 0.197 0.000 0.984 34 K HN 0.463 nan 8.250 nan 0.000 0.473 35 V N -0.715 119.315 119.914 0.194 0.000 2.925 35 V HA 0.479 4.599 4.120 0.000 0.000 0.311 35 V C -0.434 175.578 176.094 -0.137 0.000 1.104 35 V CA -1.189 61.095 62.300 -0.026 0.000 0.954 35 V CB 1.801 33.464 31.823 -0.268 0.000 1.022 35 V HN 0.396 nan 8.190 nan 0.000 0.427 36 V N 3.205 122.905 119.914 -0.356 0.000 2.607 36 V HA 0.467 4.587 4.120 0.000 0.000 0.289 36 V C -0.426 175.532 176.094 -0.227 0.000 1.053 36 V CA -0.022 62.116 62.300 -0.270 0.000 0.996 36 V CB 1.190 32.682 31.823 -0.551 0.000 0.995 36 V HN 0.733 nan 8.190 nan 0.000 0.476 37 F N 2.926 122.951 119.950 0.126 0.000 2.371 37 F HA 0.417 4.943 4.527 -0.000 0.000 0.363 37 F C 0.194 176.101 175.800 0.178 0.000 1.122 37 F CA -0.622 57.484 58.000 0.178 0.000 1.129 37 F CB 0.963 40.114 39.000 0.252 0.000 1.173 37 F HN 0.424 nan 8.300 nan 0.000 0.489 38 D N 1.735 122.232 120.400 0.162 0.000 2.440 38 D HA 0.173 4.813 4.640 0.000 0.000 0.239 38 D C 0.839 177.163 176.300 0.040 0.000 1.084 38 D CA -0.416 53.625 54.000 0.069 0.000 0.843 38 D CB 1.265 42.096 40.800 0.052 0.000 1.097 38 D HN 0.526 nan 8.370 nan 0.000 0.531 39 T N -0.040 114.506 114.554 -0.014 0.000 3.113 39 T HA 0.127 4.477 4.350 0.000 0.000 0.256 39 T C 1.573 176.308 174.700 0.058 0.000 1.131 39 T CA 0.262 62.375 62.100 0.023 0.000 1.074 39 T CB 0.187 69.047 68.868 -0.013 0.000 0.944 39 T HN 0.326 nan 8.240 nan 0.000 0.516 40 G N 1.070 109.902 108.800 0.053 0.000 3.233 40 G HA2 0.434 4.394 3.960 0.000 0.000 0.227 40 G HA3 0.434 4.394 3.960 0.000 0.000 0.227 40 G C 0.248 175.210 174.900 0.104 0.000 1.175 40 G CA 0.077 45.223 45.100 0.078 0.000 0.781 40 G HN 0.763 nan 8.290 nan 0.000 0.542 41 S N -2.195 113.570 115.700 0.107 0.000 2.625 41 S HA 0.615 5.085 4.470 0.000 0.000 0.271 41 S C -0.060 174.606 174.600 0.110 0.000 1.161 41 S CA -0.321 57.957 58.200 0.131 0.000 0.820 41 S CB 1.779 65.077 63.200 0.163 0.000 1.137 41 S HN -0.063 nan 8.310 nan 0.000 0.470 42 S N 0.266 116.033 115.700 0.111 0.000 2.733 42 S HA 0.373 4.843 4.470 0.000 0.000 0.247 42 S C -0.386 174.215 174.600 0.003 0.000 1.043 42 S CA -0.426 57.813 58.200 0.064 0.000 1.066 42 S CB -0.350 62.903 63.200 0.088 0.000 1.045 42 S HN 0.717 nan 8.310 nan 0.000 0.586 43 N N 0.625 119.316 118.700 -0.015 0.000 2.335 43 N HA 0.540 5.280 4.740 0.000 0.000 0.304 43 N C -1.160 174.208 175.510 -0.237 0.000 1.135 43 N CA -0.597 52.326 53.050 -0.213 0.000 0.817 43 N CB 1.619 39.837 38.487 -0.448 0.000 1.294 43 N HN -0.131 nan 8.380 nan 0.000 0.497 44 V N 1.621 121.338 119.914 -0.329 0.000 2.406 44 V HA 0.346 4.466 4.120 0.000 0.000 0.272 44 V C -0.909 174.963 176.094 -0.371 0.000 1.043 44 V CA -0.376 61.769 62.300 -0.259 0.000 0.915 44 V CB -0.280 31.421 31.823 -0.203 0.000 0.988 44 V HN 0.585 nan 8.190 nan 0.000 0.466 45 W N 4.262 125.488 121.300 -0.123 0.000 2.587 45 W HA 0.739 5.400 4.660 0.000 0.000 0.324 45 W C -0.390 176.011 176.519 -0.197 0.000 1.040 45 W CA -0.882 56.380 57.345 -0.138 0.000 1.222 45 W CB 1.976 31.355 29.460 -0.136 0.000 1.381 45 W HN 0.530 nan 8.180 nan 0.000 0.483 46 V N 0.654 120.571 119.914 0.005 0.000 2.962 46 V HA 0.738 4.858 4.120 0.000 0.000 0.313 46 V C -2.833 173.254 176.094 -0.012 0.000 1.099 46 V CA -3.573 58.645 62.300 -0.138 0.000 0.971 46 V CB 1.862 33.282 31.823 -0.672 0.000 1.028 46 V HN 0.269 nan 8.190 nan 0.000 0.430 47 P HA 0.237 nan 4.420 nan 0.000 0.268 47 P C -0.256 177.135 177.300 0.152 0.000 1.205 47 P CA 0.411 63.556 63.100 0.076 0.000 0.771 47 P CB 0.749 32.518 31.700 0.116 0.000 0.858 48 S N 1.067 116.829 115.700 0.103 0.000 2.610 48 S HA 0.178 4.648 4.470 0.000 0.000 0.273 48 S C 1.445 176.139 174.600 0.158 0.000 1.274 48 S CA -0.128 58.166 58.200 0.158 0.000 1.023 48 S CB 0.143 63.419 63.200 0.126 0.000 0.962 48 S HN 0.471 nan 8.310 nan 0.000 0.523 49 S N 3.028 118.815 115.700 0.145 0.000 2.507 49 S HA 0.040 4.510 4.470 0.000 0.000 0.235 49 S C 0.910 175.564 174.600 0.088 0.000 0.988 49 S CA 0.629 58.879 58.200 0.084 0.000 0.944 49 S CB -0.302 62.906 63.200 0.014 0.000 0.762 49 S HN 0.708 nan 8.310 nan 0.000 0.526 50 K N 0.356 120.842 120.400 0.143 0.000 2.446 50 K HA 0.294 4.614 4.320 0.000 0.000 0.203 50 K C -0.065 176.625 176.600 0.150 0.000 1.027 50 K CA -0.252 56.126 56.287 0.150 0.000 1.166 50 K CB 0.112 32.741 32.500 0.215 0.000 0.869 50 K HN 0.406 nan 8.250 nan 0.000 0.504 51 c N 1.888 120.563 118.600 0.126 0.000 2.415 51 c HA 0.284 4.854 4.570 0.000 0.000 0.369 51 c C 0.425 174.597 174.090 0.137 0.000 1.279 51 c CA -0.646 55.752 56.329 0.116 0.000 1.886 51 c CB -0.484 42.065 42.510 0.064 0.000 2.468 51 c HN 0.451 nan 8.230 nan 0.000 0.553 52 S N 4.856 120.679 115.700 0.204 0.000 2.568 52 S HA 0.064 4.534 4.470 0.000 0.000 0.282 52 S C 1.338 175.993 174.600 0.092 0.000 1.338 52 S CA -0.380 57.900 58.200 0.134 0.000 1.045 52 S CB 0.501 63.768 63.200 0.111 0.000 0.873 52 S HN 0.910 nan 8.310 nan 0.000 0.516 53 R N 0.607 121.115 120.500 0.014 0.000 2.341 53 R HA -0.053 4.287 4.340 0.000 0.000 0.213 53 R C 1.149 177.410 176.300 -0.066 0.000 1.082 53 R CA 0.697 56.774 56.100 -0.038 0.000 1.017 53 R CB -0.498 29.768 30.300 -0.057 0.000 0.860 53 R HN 0.432 nan 8.270 nan 0.000 0.473 54 L N 0.137 121.311 121.223 -0.081 0.000 2.313 54 L HA 0.071 4.411 4.340 0.000 0.000 0.214 54 L C 0.003 176.700 176.870 -0.288 0.000 1.119 54 L CA 0.897 55.618 54.840 -0.198 0.000 0.809 54 L CB -0.109 41.788 42.059 -0.270 0.000 0.933 54 L HN 0.080 nan 8.230 nan 0.000 0.449 55 Y N -0.779 119.500 120.300 -0.036 0.000 2.350 55 Y HA 0.164 4.714 4.550 -0.000 0.000 0.340 55 Y C 1.889 177.760 175.900 -0.047 0.000 1.006 55 Y CA -0.257 57.826 58.100 -0.029 0.000 1.166 55 Y CB 0.604 39.047 38.460 -0.028 0.000 1.168 55 Y HN -0.039 nan 8.280 nan 0.000 0.502 56 T N -0.109 114.509 114.554 0.106 0.000 2.867 56 T HA -0.182 4.168 4.350 0.000 0.000 0.268 56 T C 2.030 176.771 174.700 0.069 0.000 1.057 56 T CA 1.200 63.325 62.100 0.042 0.000 1.136 56 T CB -0.131 68.792 68.868 0.091 0.000 0.874 56 T HN 0.731 nan 8.240 nan 0.000 0.466 57 A N 0.158 123.065 122.820 0.144 0.000 2.119 57 A HA 0.037 4.357 4.320 0.000 0.000 0.217 57 A C 2.444 180.145 177.584 0.195 0.000 1.153 57 A CA 0.739 52.895 52.037 0.199 0.000 0.692 57 A CB -1.093 18.030 19.000 0.206 0.000 0.799 57 A HN 0.638 nan 8.150 nan 0.000 0.458 58 c N -2.587 116.070 118.600 0.095 0.000 2.518 58 c HA 0.066 4.636 4.570 0.000 0.000 0.283 58 c C 2.564 176.646 174.090 -0.013 0.000 1.351 58 c CA 0.611 56.982 56.329 0.071 0.000 1.745 58 c CB -0.668 41.887 42.510 0.074 0.000 2.107 58 c HN 0.485 nan 8.230 nan 0.000 0.502 59 V N -0.310 119.507 119.914 -0.161 0.000 2.490 59 V HA -0.184 3.936 4.120 0.000 0.000 0.250 59 V C 1.547 177.422 176.094 -0.366 0.000 1.061 59 V CA 1.946 64.038 62.300 -0.347 0.000 1.064 59 V CB -0.461 30.997 31.823 -0.608 0.000 0.670 59 V HN 0.736 nan 8.190 nan 0.000 0.461 60 Y N -1.601 118.638 120.300 -0.102 0.000 2.449 60 Y HA 0.309 4.859 4.550 0.001 0.000 0.254 60 Y C 1.085 176.798 175.900 -0.311 0.000 1.140 60 Y CA -0.432 57.539 58.100 -0.216 0.000 1.272 60 Y CB 0.248 38.541 38.460 -0.277 0.000 1.114 60 Y HN 0.386 nan 8.280 nan 0.000 0.525 61 H N -0.076 119.042 119.070 0.080 0.000 2.567 61 H HA 0.260 4.816 4.556 -0.000 0.000 0.345 61 H C -0.277 175.075 175.328 0.039 0.000 1.169 61 H CA -1.116 54.956 56.048 0.041 0.000 1.227 61 H CB 1.108 30.888 29.762 0.030 0.000 1.607 61 H HN -0.159 nan 8.280 nan 0.000 0.534 62 K N 1.772 122.275 120.400 0.171 0.000 2.382 62 K HA 0.158 4.478 4.320 0.000 0.000 0.275 62 K C -1.020 175.706 176.600 0.211 0.000 1.009 62 K CA -0.034 56.281 56.287 0.045 0.000 0.970 62 K CB 0.321 32.688 32.500 -0.223 0.000 0.934 62 K HN 0.390 nan 8.250 nan 0.000 0.479 63 L N 4.385 125.716 121.223 0.180 0.000 2.346 63 L HA 0.383 4.723 4.340 0.000 0.000 0.274 63 L C -0.314 176.810 176.870 0.423 0.000 1.007 63 L CA -1.154 53.867 54.840 0.301 0.000 0.818 63 L CB 1.080 43.234 42.059 0.160 0.000 1.284 63 L HN 0.547 nan 8.230 nan 0.000 0.424 64 F N 2.622 122.810 119.950 0.397 0.000 2.471 64 F HA 0.154 4.681 4.527 -0.000 0.000 0.365 64 F C 0.330 176.233 175.800 0.171 0.000 1.095 64 F CA -0.476 57.748 58.000 0.373 0.000 1.174 64 F CB 0.337 39.484 39.000 0.245 0.000 1.105 64 F HN 0.363 nan 8.300 nan 0.000 0.535 65 D N 5.447 125.565 120.400 -0.471 0.000 2.411 65 D HA 0.303 4.943 4.640 0.000 0.000 0.225 65 D C 0.812 176.539 176.300 -0.954 0.000 1.156 65 D CA 0.178 53.862 54.000 -0.527 0.000 0.874 65 D CB 1.470 42.122 40.800 -0.246 0.000 1.034 65 D HN 0.704 nan 8.370 nan 0.000 0.502 66 A N 2.788 124.997 122.820 -1.019 0.000 1.969 66 A HA -0.154 4.166 4.320 0.000 0.000 0.218 66 A C 2.055 179.296 177.584 -0.572 0.000 1.169 66 A CA 1.649 53.057 52.037 -1.048 0.000 0.635 66 A CB -0.384 17.893 19.000 -1.206 0.000 0.810 66 A HN 0.573 nan 8.150 nan 0.000 0.445 67 S N -0.375 115.110 115.700 -0.358 0.000 2.507 67 S HA -0.100 4.370 4.470 0.000 0.000 0.235 67 S C 0.829 175.369 174.600 -0.100 0.000 0.988 67 S CA 1.227 59.332 58.200 -0.159 0.000 0.944 67 S CB -0.274 62.861 63.200 -0.109 0.000 0.762 67 S HN 0.511 nan 8.310 nan 0.000 0.526 68 D N 1.144 121.460 120.400 -0.141 0.000 2.367 68 D HA 0.164 4.804 4.640 0.000 0.000 0.207 68 D C 0.348 176.649 176.300 0.001 0.000 1.034 68 D CA 0.295 54.256 54.000 -0.064 0.000 0.861 68 D CB 0.330 41.086 40.800 -0.073 0.000 0.943 68 D HN 0.420 nan 8.370 nan 0.000 0.515 69 S N 0.367 116.080 115.700 0.023 0.000 2.452 69 S HA 0.169 4.639 4.470 0.000 0.000 0.284 69 S C 1.394 176.101 174.600 0.178 0.000 1.171 69 S CA -0.472 57.819 58.200 0.151 0.000 1.064 69 S CB 0.973 64.357 63.200 0.307 0.000 0.967 69 S HN 0.091 nan 8.310 nan 0.000 0.484 70 S N 3.426 119.210 115.700 0.141 0.000 2.481 70 S HA -0.063 4.407 4.470 0.000 0.000 0.231 70 S C 1.467 176.154 174.600 0.146 0.000 0.996 70 S CA 0.877 59.153 58.200 0.126 0.000 0.942 70 S CB -0.380 62.871 63.200 0.086 0.000 0.768 70 S HN 0.813 nan 8.310 nan 0.000 0.520 71 S N -0.537 115.268 115.700 0.176 0.000 2.556 71 S HA 0.224 4.694 4.470 0.000 0.000 0.216 71 S C 0.277 175.005 174.600 0.213 0.000 0.970 71 S CA -0.783 57.513 58.200 0.160 0.000 0.912 71 S CB -0.848 62.431 63.200 0.132 0.000 0.790 71 S HN 0.633 nan 8.310 nan 0.000 0.504 72 Y N 3.213 123.618 120.300 0.176 0.000 2.597 72 Y HA 0.356 4.906 4.550 0.000 0.000 0.336 72 Y C -0.066 175.935 175.900 0.168 0.000 1.216 72 Y CA 0.088 58.327 58.100 0.231 0.000 1.463 72 Y CB 0.457 39.099 38.460 0.302 0.000 1.303 72 Y HN -0.019 nan 8.280 nan 0.000 0.576 73 K N 5.742 125.741 120.400 -0.669 0.000 2.471 73 K HA 0.114 4.434 4.320 0.000 0.000 0.252 73 K C -1.105 174.962 176.600 -0.889 0.000 0.938 73 K CA -0.945 54.964 56.287 -0.631 0.000 0.796 73 K CB 1.223 33.582 32.500 -0.235 0.000 1.161 73 K HN 0.780 nan 8.250 nan 0.000 0.425 74 H N 3.100 121.752 119.070 -0.697 0.000 2.732 74 H HA 0.070 4.626 4.556 0.000 0.000 0.351 74 H C -0.566 174.673 175.328 -0.149 0.000 1.090 74 H CA 1.142 57.016 56.048 -0.290 0.000 1.431 74 H CB 1.083 30.820 29.762 -0.043 0.000 1.447 74 H HN 0.726 nan 8.280 nan 0.000 0.582 75 N N 1.944 120.222 118.700 -0.703 0.000 3.411 75 N HA 0.036 4.776 4.740 0.000 0.000 0.236 75 N C 1.044 176.186 175.510 -0.612 0.000 1.053 75 N CA 1.002 53.773 53.050 -0.464 0.000 1.133 75 N CB 0.409 38.742 38.487 -0.257 0.000 1.460 75 N HN 0.840 nan 8.380 nan 0.000 0.724 76 G N 0.393 108.933 108.800 -0.434 0.000 2.213 76 G HA2 -0.210 3.750 3.960 0.000 0.000 0.226 76 G HA3 -0.210 3.750 3.960 0.000 0.000 0.226 76 G C -0.106 174.778 174.900 -0.026 0.000 0.992 76 G CA 0.527 45.490 45.100 -0.228 0.000 0.632 76 G HN 0.452 nan 8.290 nan 0.000 0.511 77 T N 2.285 116.814 114.554 -0.041 0.000 2.778 77 T HA 0.345 4.696 4.350 0.000 0.000 0.282 77 T C 0.474 175.200 174.700 0.043 0.000 0.983 77 T CA 0.734 62.831 62.100 -0.006 0.000 1.193 77 T CB 0.738 69.586 68.868 -0.033 0.000 0.938 77 T HN 0.489 nan 8.240 nan 0.000 0.523 78 E N 2.499 122.739 120.200 0.066 0.000 2.373 78 E HA 0.477 4.827 4.350 0.000 0.000 0.267 78 E C 0.142 176.793 176.600 0.085 0.000 1.032 78 E CA -0.393 56.070 56.400 0.104 0.000 0.889 78 E CB 0.504 30.258 29.700 0.091 0.000 0.984 78 E HN 0.555 nan 8.360 nan 0.000 0.425 79 L N -0.757 120.539 121.223 0.121 0.000 2.434 79 L HA 0.763 5.103 4.340 0.000 0.000 0.260 79 L C -0.857 176.154 176.870 0.235 0.000 0.983 79 L CA -0.799 54.130 54.840 0.149 0.000 0.820 79 L CB 2.479 44.596 42.059 0.097 0.000 1.361 79 L HN 0.305 nan 8.230 nan 0.000 0.410 80 T N 3.216 117.892 114.554 0.204 0.000 2.893 80 T HA 0.578 4.928 4.350 0.000 0.000 0.293 80 T C -1.179 173.590 174.700 0.114 0.000 1.027 80 T CA -0.491 61.681 62.100 0.119 0.000 0.988 80 T CB 2.109 71.018 68.868 0.068 0.000 1.043 80 T HN 0.614 nan 8.240 nan 0.000 0.461 81 L N 2.883 124.098 121.223 -0.013 0.000 2.362 81 L HA 0.622 4.963 4.340 0.000 0.000 0.275 81 L C -0.589 176.288 176.870 0.013 0.000 0.998 81 L CA -0.883 53.950 54.840 -0.012 0.000 0.820 81 L CB 1.577 43.516 42.059 -0.200 0.000 1.270 81 L HN 0.565 nan 8.230 nan 0.000 0.415 82 R N 3.935 124.479 120.500 0.073 0.000 2.221 82 R HA 0.363 4.703 4.340 0.000 0.000 0.327 82 R C -1.672 174.732 176.300 0.173 0.000 1.033 82 R CA -0.180 55.977 56.100 0.095 0.000 0.887 82 R CB 1.192 31.534 30.300 0.069 0.000 1.057 82 R HN 0.459 nan 8.270 nan 0.000 0.455 83 Y N 0.987 121.301 120.300 0.024 0.000 2.421 83 Y HA 0.084 4.634 4.550 -0.000 0.000 0.339 83 Y C 0.911 176.840 175.900 0.048 0.000 0.996 83 Y CA -0.383 57.746 58.100 0.049 0.000 1.046 83 Y CB 2.014 40.535 38.460 0.103 0.000 1.226 83 Y HN 0.634 nan 8.280 nan 0.000 0.445 84 S N 1.355 116.755 115.700 -0.500 0.000 2.399 84 S HA -0.259 4.211 4.470 0.000 0.000 0.235 84 S C 1.531 176.051 174.600 -0.135 0.000 1.063 84 S CA 2.532 60.539 58.200 -0.321 0.000 1.070 84 S CB -0.375 62.571 63.200 -0.423 0.000 0.904 84 S HN 0.861 nan 8.310 nan 0.000 0.456 85 T N -2.027 112.497 114.554 -0.050 0.000 3.105 85 T HA 0.587 4.937 4.350 0.000 0.000 0.253 85 T C 0.636 175.443 174.700 0.179 0.000 1.047 85 T CA 0.429 62.587 62.100 0.098 0.000 0.944 85 T CB 0.689 69.649 68.868 0.154 0.000 1.016 85 T HN 0.565 nan 8.240 nan 0.000 0.544 86 G N 0.131 109.046 108.800 0.193 0.000 2.403 86 G HA2 0.383 4.343 3.960 0.000 0.000 0.223 86 G HA3 0.383 4.343 3.960 0.000 0.000 0.223 86 G C -1.492 173.500 174.900 0.153 0.000 1.287 86 G CA -0.445 44.753 45.100 0.163 0.000 0.982 86 G HN 0.275 nan 8.290 nan 0.000 0.471 87 T N 0.211 114.814 114.554 0.083 0.000 2.928 87 T HA 0.575 4.925 4.350 0.000 0.000 0.296 87 T C -0.569 174.054 174.700 -0.129 0.000 1.000 87 T CA -0.271 61.835 62.100 0.010 0.000 0.989 87 T CB 1.828 70.702 68.868 0.009 0.000 1.005 87 T HN 0.766 nan 8.240 nan 0.000 0.442 88 V N 4.254 124.027 119.914 -0.235 0.000 2.432 88 V HA 0.719 4.839 4.120 0.000 0.000 0.275 88 V C 0.251 176.123 176.094 -0.369 0.000 1.043 88 V CA -0.412 61.609 62.300 -0.465 0.000 0.925 88 V CB 0.992 32.354 31.823 -0.769 0.000 0.985 88 V HN 1.063 nan 8.190 nan 0.000 0.466 89 S N 3.085 118.610 115.700 -0.292 0.000 2.618 89 S HA 1.021 5.491 4.470 0.000 0.000 0.277 89 S C -0.323 174.259 174.600 -0.031 0.000 1.138 89 S CA -0.071 58.066 58.200 -0.105 0.000 0.844 89 S CB 2.439 65.616 63.200 -0.039 0.000 1.127 89 S HN 1.400 nan 8.310 nan 0.000 0.474 90 G N 0.160 109.033 108.800 0.122 0.000 2.356 90 G HA2 0.528 4.488 3.960 0.000 0.000 0.281 90 G HA3 0.528 4.488 3.960 0.000 0.000 0.281 90 G C -1.760 173.264 174.900 0.206 0.000 1.246 90 G CA -0.314 44.877 45.100 0.151 0.000 0.889 90 G HN 1.532 nan 8.290 nan 0.000 0.486 91 F N -0.868 119.102 119.950 0.033 0.000 2.588 91 F HA 0.842 5.369 4.527 0.000 0.000 0.314 91 F C -0.399 175.306 175.800 -0.157 0.000 1.069 91 F CA -1.571 56.400 58.000 -0.048 0.000 0.931 91 F CB 1.438 40.413 39.000 -0.043 0.000 1.260 91 F HN 0.432 nan 8.300 nan 0.000 0.465 92 L N 2.775 123.956 121.223 -0.070 0.000 2.416 92 L HA 0.390 4.730 4.340 0.000 0.000 0.272 92 L C -0.073 176.637 176.870 -0.267 0.000 1.161 92 L CA 0.165 54.844 54.840 -0.268 0.000 0.845 92 L CB 1.135 43.071 42.059 -0.206 0.000 1.119 92 L HN 0.830 nan 8.230 nan 0.000 0.464 93 S N 2.299 117.636 115.700 -0.605 0.000 2.632 93 S HA 0.475 4.945 4.470 0.000 0.000 0.289 93 S C -1.029 173.190 174.600 -0.636 0.000 1.115 93 S CA -0.663 57.216 58.200 -0.535 0.000 0.889 93 S CB 2.414 65.327 63.200 -0.479 0.000 1.116 93 S HN 0.572 nan 8.310 nan 0.000 0.486 94 Q N 1.036 120.672 119.800 -0.275 0.000 2.353 94 Q HA 0.599 4.939 4.340 0.000 0.000 0.268 94 Q C -1.968 174.160 176.000 0.213 0.000 1.045 94 Q CA -0.443 55.338 55.803 -0.037 0.000 0.811 94 Q CB 1.583 30.270 28.738 -0.085 0.000 1.305 94 Q HN 0.673 nan 8.270 nan 0.000 0.447 95 D N 2.113 122.727 120.400 0.356 0.000 2.725 95 D HA 0.329 4.969 4.640 0.000 0.000 0.292 95 D C -1.263 175.101 176.300 0.106 0.000 1.288 95 D CA -0.488 53.682 54.000 0.284 0.000 0.784 95 D CB 1.408 42.461 40.800 0.422 0.000 1.308 95 D HN 0.610 nan 8.370 nan 0.000 0.429 96 I N 1.930 122.539 120.570 0.066 0.000 2.352 96 I HA 0.286 4.456 4.170 0.000 0.000 0.290 96 I C 0.088 176.170 176.117 -0.058 0.000 1.036 96 I CA -0.188 61.119 61.300 0.011 0.000 1.336 96 I CB 0.543 38.565 38.000 0.037 0.000 1.407 96 I HN 0.154 nan 8.210 nan 0.000 0.497 97 I N 5.991 126.507 120.570 -0.090 0.000 2.354 97 I HA 0.221 4.391 4.170 0.000 0.000 0.292 97 I C 0.288 176.375 176.117 -0.049 0.000 0.989 97 I CA -0.510 60.714 61.300 -0.127 0.000 1.188 97 I CB 1.815 39.692 38.000 -0.205 0.000 1.342 97 I HN 0.534 nan 8.210 nan 0.000 0.457 98 T N 3.685 118.227 114.554 -0.021 0.000 2.743 98 T HA 0.590 4.940 4.350 0.000 0.000 0.292 98 T C -0.428 174.292 174.700 0.034 0.000 0.972 98 T CA -0.661 61.445 62.100 0.011 0.000 0.967 98 T CB 0.919 69.801 68.868 0.024 0.000 0.926 98 T HN 0.216 nan 8.240 nan 0.000 0.459 99 V N 3.022 122.963 119.914 0.044 0.000 2.378 99 V HA 0.689 4.809 4.120 0.000 0.000 0.288 99 V C 1.270 177.392 176.094 0.047 0.000 1.016 99 V CA -0.349 62.000 62.300 0.082 0.000 0.840 99 V CB 0.677 32.573 31.823 0.120 0.000 0.994 99 V HN 1.313 nan 8.190 nan 0.000 0.431 100 G N 3.468 112.292 108.800 0.039 0.000 2.341 100 G HA2 0.040 4.000 3.960 0.000 0.000 0.292 100 G HA3 0.040 4.000 3.960 0.000 0.000 0.292 100 G C 1.217 176.123 174.900 0.009 0.000 1.021 100 G CA 0.894 45.998 45.100 0.007 0.000 0.905 100 G HN 2.325 nan 8.290 nan 0.000 0.508 101 G N -1.540 107.272 108.800 0.019 0.000 2.225 101 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 101 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 101 G C 0.501 175.408 174.900 0.012 0.000 0.988 101 G CA 0.361 45.470 45.100 0.015 0.000 0.625 101 G HN 1.332 nan 8.290 nan 0.000 0.527 102 I N 2.012 122.589 120.570 0.012 0.000 2.416 102 I HA 0.327 4.497 4.170 0.000 0.000 0.288 102 I C 0.406 176.527 176.117 0.006 0.000 1.051 102 I CA -0.014 61.290 61.300 0.006 0.000 1.375 102 I CB 1.323 39.327 38.000 0.005 0.000 1.407 102 I HN -0.016 nan 8.210 nan 0.000 0.516 103 T N 6.418 120.973 114.554 0.001 0.000 2.767 103 T HA 0.431 4.781 4.350 0.000 0.000 0.288 103 T C -0.609 174.086 174.700 -0.008 0.000 0.963 103 T CA -0.315 61.785 62.100 -0.000 0.000 1.019 103 T CB 1.272 70.143 68.868 0.005 0.000 0.923 103 T HN 0.382 nan 8.240 nan 0.000 0.468 104 V N 4.544 124.450 119.914 -0.014 0.000 2.733 104 V HA 0.489 4.609 4.120 0.000 0.000 0.306 104 V C -0.213 175.870 176.094 -0.018 0.000 1.084 104 V CA -0.567 61.721 62.300 -0.020 0.000 0.905 104 V CB 2.362 34.168 31.823 -0.028 0.000 1.010 104 V HN 0.874 nan 8.190 nan 0.000 0.424 105 T N 5.976 120.524 114.554 -0.010 0.000 2.799 105 T HA 0.432 4.782 4.350 0.000 0.000 0.296 105 T C -0.446 174.254 174.700 -0.000 0.000 0.947 105 T CA 0.428 62.530 62.100 0.003 0.000 1.141 105 T CB 0.711 69.582 68.868 0.004 0.000 0.891 105 T HN 0.798 nan 8.240 nan 0.000 0.533 106 Q N 3.130 122.943 119.800 0.023 0.000 2.359 106 Q HA 0.454 4.794 4.340 0.000 0.000 0.274 106 Q C -1.194 174.876 176.000 0.117 0.000 1.074 106 Q CA -0.769 55.052 55.803 0.030 0.000 0.810 106 Q CB 1.221 29.950 28.738 -0.015 0.000 1.342 106 Q HN 0.460 nan 8.270 nan 0.000 0.427 107 M N 4.884 124.503 119.600 0.032 0.000 2.146 107 M HA 0.431 4.911 4.480 0.000 0.000 0.357 107 M C -0.796 175.479 176.300 -0.042 0.000 1.261 107 M CA -0.266 55.006 55.300 -0.046 0.000 1.106 107 M CB -0.469 32.057 32.600 -0.124 0.000 1.612 107 M HN 0.626 nan 8.290 nan 0.000 0.470 108 F N -0.412 119.363 119.950 -0.292 0.000 2.613 108 F HA 0.874 5.401 4.527 0.000 0.000 0.314 108 F C 0.106 175.626 175.800 -0.466 0.000 1.075 108 F CA -1.614 56.142 58.000 -0.407 0.000 0.945 108 F CB 0.861 39.618 39.000 -0.405 0.000 1.310 108 F HN 0.564 nan 8.300 nan 0.000 0.467 109 G N 1.021 109.477 108.800 -0.574 0.000 2.339 109 G HA2 0.412 4.372 3.960 0.000 0.000 0.287 109 G HA3 0.412 4.372 3.960 0.000 0.000 0.287 109 G C -1.016 173.723 174.900 -0.268 0.000 1.163 109 G CA -0.584 44.158 45.100 -0.597 0.000 0.872 109 G HN 0.712 nan 8.290 nan 0.000 0.464 110 E N 1.441 121.342 120.200 -0.499 0.000 2.167 110 E HA 0.229 4.579 4.350 0.000 0.000 0.284 110 E C -0.427 175.997 176.600 -0.294 0.000 1.016 110 E CA -0.411 55.731 56.400 -0.429 0.000 0.817 110 E CB 2.085 31.263 29.700 -0.869 0.000 1.080 110 E HN 0.171 nan 8.360 nan 0.000 0.397 111 V N 3.446 123.319 119.914 -0.067 0.000 2.432 111 V HA 0.057 4.178 4.120 0.000 0.000 0.275 111 V C 1.189 177.229 176.094 -0.090 0.000 1.043 111 V CA 0.153 62.410 62.300 -0.073 0.000 0.925 111 V CB 1.195 32.926 31.823 -0.152 0.000 0.985 111 V HN 0.871 nan 8.190 nan 0.000 0.466 112 T N 0.441 114.945 114.554 -0.084 0.000 3.003 112 T HA 0.264 4.614 4.350 0.000 0.000 0.261 112 T C 0.205 174.744 174.700 -0.268 0.000 1.003 112 T CA 0.038 62.112 62.100 -0.043 0.000 0.917 112 T CB 0.057 69.006 68.868 0.136 0.000 1.084 112 T HN 0.773 nan 8.240 nan 0.000 0.522 113 E N 1.332 121.254 120.200 -0.463 0.000 2.347 113 E HA 0.565 4.915 4.350 0.000 0.000 0.285 113 E C -1.073 175.081 176.600 -0.743 0.000 0.925 113 E CA -1.141 54.658 56.400 -1.000 0.000 0.779 113 E CB 1.966 31.199 29.700 -0.779 0.000 1.233 113 E HN 0.453 nan 8.360 nan 0.000 0.414 114 M N 1.241 120.365 119.600 -0.794 0.000 2.534 114 M HA 0.585 5.065 4.480 0.000 0.000 0.280 114 M C -2.994 173.212 176.300 -0.157 0.000 1.217 114 M CA -1.952 53.046 55.300 -0.503 0.000 0.893 114 M CB 2.325 34.458 32.600 -0.779 0.000 1.730 114 M HN 0.211 nan 8.290 nan 0.000 0.483 115 P HA 0.140 nan 4.420 nan 0.000 0.270 115 P C 0.191 177.667 177.300 0.294 0.000 1.223 115 P CA 0.105 63.340 63.100 0.225 0.000 0.785 115 P CB 0.549 32.433 31.700 0.308 0.000 0.923 116 A N 2.607 125.571 122.820 0.241 0.000 1.969 116 A HA 0.010 4.330 4.320 0.000 0.000 0.218 116 A C 1.142 178.850 177.584 0.207 0.000 1.169 116 A CA 1.113 53.276 52.037 0.209 0.000 0.635 116 A CB -0.616 18.471 19.000 0.146 0.000 0.810 116 A HN 0.513 nan 8.150 nan 0.000 0.445 117 L N -0.559 120.777 121.223 0.187 0.000 2.346 117 L HA 0.359 4.699 4.340 0.000 0.000 0.276 117 L C -1.896 174.997 176.870 0.040 0.000 1.006 117 L CA -1.932 52.967 54.840 0.098 0.000 0.817 117 L CB 2.347 44.448 42.059 0.069 0.000 1.272 117 L HN 0.000 nan 8.230 nan 0.000 0.421 118 P HA 0.045 nan 4.420 nan 0.000 0.255 118 P C 1.181 178.364 177.300 -0.195 0.000 1.248 118 P CA 0.268 63.260 63.100 -0.180 0.000 0.807 118 P CB 0.168 31.751 31.700 -0.194 0.000 1.150 119 F N 1.575 121.518 119.950 -0.012 0.000 2.095 119 F HA -0.173 4.355 4.527 0.001 0.000 0.298 119 F C 2.717 178.541 175.800 0.040 0.000 1.104 119 F CA 1.723 59.682 58.000 -0.068 0.000 1.232 119 F CB -1.438 37.499 39.000 -0.104 0.000 0.987 119 F HN -0.121 nan 8.300 nan 0.000 0.475 120 M N -0.394 119.360 119.600 0.257 0.000 2.202 120 M HA -0.154 4.326 4.480 0.000 0.000 0.262 120 M C 1.442 177.799 176.300 0.095 0.000 1.063 120 M CA 1.884 57.307 55.300 0.205 0.000 1.097 120 M CB -0.830 31.867 32.600 0.162 0.000 1.382 120 M HN 0.212 nan 8.290 nan 0.000 0.413 121 L N 1.041 122.292 121.223 0.048 0.000 2.591 121 L HA 0.315 4.655 4.340 0.000 0.000 0.228 121 L C 1.064 177.907 176.870 -0.044 0.000 1.133 121 L CA -0.591 54.245 54.840 -0.006 0.000 0.880 121 L CB -0.623 41.441 42.059 0.008 0.000 1.033 121 L HN 0.358 nan 8.230 nan 0.000 0.450 122 A N 0.084 122.834 122.820 -0.117 0.000 2.440 122 A HA 0.127 4.447 4.320 0.000 0.000 0.251 122 A C 1.107 178.493 177.584 -0.330 0.000 1.089 122 A CA -0.295 51.474 52.037 -0.446 0.000 0.779 122 A CB 0.445 18.763 19.000 -1.136 0.000 1.022 122 A HN 0.145 nan 8.150 nan 0.000 0.492 123 E N 1.082 121.057 120.200 -0.376 0.000 2.285 123 E HA 0.005 4.355 4.350 0.000 0.000 0.194 123 E C 0.105 176.427 176.600 -0.464 0.000 0.997 123 E CA 0.585 56.763 56.400 -0.370 0.000 0.845 123 E CB -0.180 29.273 29.700 -0.411 0.000 0.782 123 E HN 0.709 nan 8.360 nan 0.000 0.491 124 F N -0.174 119.498 119.950 -0.464 0.000 2.408 124 F HA 0.394 4.921 4.527 -0.000 0.000 0.325 124 F C 0.962 176.602 175.800 -0.267 0.000 1.082 124 F CA -1.043 56.703 58.000 -0.424 0.000 1.032 124 F CB 0.621 39.419 39.000 -0.337 0.000 1.259 124 F HN -0.346 nan 8.300 nan 0.000 0.503 125 D N 0.137 120.551 120.400 0.024 0.000 2.327 125 D HA 0.271 4.911 4.640 0.000 0.000 0.205 125 D C 0.892 177.205 176.300 0.022 0.000 0.989 125 D CA 0.962 54.934 54.000 -0.046 0.000 0.873 125 D CB 0.756 41.710 40.800 0.258 0.000 0.955 125 D HN 0.795 nan 8.370 nan 0.000 0.515 126 G N -0.412 108.514 108.800 0.210 0.000 2.578 126 G HA2 0.465 4.425 3.960 0.000 0.000 0.302 126 G HA3 0.465 4.425 3.960 0.000 0.000 0.302 126 G C -1.812 173.177 174.900 0.149 0.000 1.243 126 G CA -0.374 44.822 45.100 0.159 0.000 0.843 126 G HN -0.037 nan 8.290 nan 0.000 0.486 127 V N -0.272 119.665 119.914 0.039 0.000 2.808 127 V HA 0.593 4.713 4.120 0.000 0.000 0.308 127 V C -0.754 175.274 176.094 -0.110 0.000 1.099 127 V CA -0.666 61.620 62.300 -0.024 0.000 0.920 127 V CB 1.811 33.708 31.823 0.123 0.000 1.014 127 V HN 0.668 nan 8.190 nan 0.000 0.425 128 V N 3.004 122.765 119.914 -0.256 0.000 2.334 128 V HA 0.617 4.737 4.120 0.000 0.000 0.281 128 V C 0.837 176.872 176.094 -0.098 0.000 1.016 128 V CA -0.326 61.825 62.300 -0.248 0.000 0.832 128 V CB 1.591 33.120 31.823 -0.490 0.000 0.999 128 V HN 1.019 nan 8.190 nan 0.000 0.439 129 G N 5.093 113.872 108.800 -0.034 0.000 2.364 129 G HA2 0.408 4.368 3.960 0.000 0.000 0.267 129 G HA3 0.408 4.368 3.960 0.000 0.000 0.267 129 G C 0.448 175.340 174.900 -0.013 0.000 1.233 129 G CA -0.396 44.711 45.100 0.013 0.000 0.885 129 G HN 0.544 nan 8.290 nan 0.000 0.490 130 M N 2.832 122.418 119.600 -0.022 0.000 2.404 130 M HA 0.201 4.681 4.480 0.000 0.000 0.271 130 M C 1.285 177.554 176.300 -0.051 0.000 1.128 130 M CA -0.643 54.576 55.300 -0.135 0.000 0.982 130 M CB 0.318 32.734 32.600 -0.307 0.000 1.445 130 M HN 0.526 nan 8.290 nan 0.000 0.495 131 G N 0.105 108.912 108.800 0.012 0.000 2.535 131 G HA2 0.468 4.428 3.960 0.000 0.000 0.282 131 G HA3 0.468 4.428 3.960 0.000 0.000 0.282 131 G C -0.704 174.194 174.900 -0.004 0.000 1.350 131 G CA -0.462 44.674 45.100 0.060 0.000 1.039 131 G HN 0.138 nan 8.290 nan 0.000 0.509 132 F N -1.195 118.815 119.950 0.100 0.000 2.370 132 F HA 0.336 4.863 4.527 -0.000 0.000 0.324 132 F C 1.626 177.469 175.800 0.070 0.000 1.116 132 F CA -0.482 57.575 58.000 0.095 0.000 1.123 132 F CB 1.555 40.602 39.000 0.079 0.000 1.238 132 F HN 0.289 nan 8.300 nan 0.000 0.536 133 I N 0.783 121.507 120.570 0.257 0.000 2.567 133 I HA -0.227 3.943 4.170 0.000 0.000 0.257 133 I C 1.551 177.747 176.117 0.132 0.000 1.184 133 I CA 1.317 62.706 61.300 0.148 0.000 1.451 133 I CB -0.109 37.956 38.000 0.108 0.000 1.089 133 I HN 0.669 nan 8.210 nan 0.000 0.441 134 E N 0.435 120.731 120.200 0.159 0.000 2.401 134 E HA -0.189 4.161 4.350 0.000 0.000 0.199 134 E C 1.341 177.996 176.600 0.092 0.000 1.023 134 E CA 0.782 57.240 56.400 0.096 0.000 0.859 134 E CB 0.062 29.794 29.700 0.054 0.000 0.780 134 E HN 0.592 nan 8.360 nan 0.000 0.523 135 Q N -1.009 118.865 119.800 0.123 0.000 2.140 135 Q HA 0.310 4.650 4.340 0.000 0.000 0.227 135 Q C -0.228 175.836 176.000 0.107 0.000 0.798 135 Q CA -0.064 55.806 55.803 0.113 0.000 0.987 135 Q CB 1.310 30.129 28.738 0.135 0.000 1.161 135 Q HN 0.116 nan 8.270 nan 0.000 0.480 136 A N 1.708 124.582 122.820 0.090 0.000 2.454 136 A HA 0.308 4.628 4.320 0.000 0.000 0.260 136 A C 0.279 177.893 177.584 0.050 0.000 1.106 136 A CA -0.246 51.826 52.037 0.057 0.000 0.780 136 A CB -0.117 18.899 19.000 0.027 0.000 1.044 136 A HN 0.275 nan 8.150 nan 0.000 0.498 137 I N 2.220 122.828 120.570 0.063 0.000 2.598 137 I HA 0.230 4.400 4.170 0.000 0.000 0.284 137 I C 1.517 177.639 176.117 0.008 0.000 1.140 137 I CA 1.462 62.807 61.300 0.074 0.000 1.420 137 I CB 0.381 38.489 38.000 0.180 0.000 1.387 137 I HN 1.028 nan 8.210 nan 0.000 0.553 138 G N 5.280 114.091 108.800 0.018 0.000 2.153 138 G HA2 -0.370 3.591 3.960 0.000 0.000 0.252 138 G HA3 -0.370 3.591 3.960 0.000 0.000 0.252 138 G C 0.832 175.722 174.900 -0.017 0.000 0.994 138 G CA 0.415 45.510 45.100 -0.008 0.000 0.698 138 G HN 0.845 nan 8.290 nan 0.000 0.521 139 R N -1.980 118.519 120.500 -0.002 0.000 3.484 139 R HA -0.190 4.150 4.340 0.000 0.000 0.260 139 R C 0.643 176.933 176.300 -0.017 0.000 1.053 139 R CA 0.746 56.847 56.100 0.002 0.000 0.703 139 R CB -1.824 28.482 30.300 0.010 0.000 1.089 139 R HN 0.717 nan 8.270 nan 0.000 0.459 140 V N 0.953 120.840 119.914 -0.044 0.000 2.740 140 V HA 0.026 4.146 4.120 0.000 0.000 0.303 140 V C 1.133 177.202 176.094 -0.042 0.000 1.054 140 V CA 0.437 62.697 62.300 -0.067 0.000 1.106 140 V CB 1.541 33.287 31.823 -0.128 0.000 0.957 140 V HN 0.236 nan 8.190 nan 0.000 0.486 141 T N 7.803 122.335 114.554 -0.037 0.000 2.769 141 T HA 0.186 4.536 4.350 0.000 0.000 0.293 141 T C -2.222 172.464 174.700 -0.025 0.000 0.931 141 T CA -0.464 61.624 62.100 -0.019 0.000 1.139 141 T CB 0.534 69.391 68.868 -0.018 0.000 0.881 141 T HN 0.524 nan 8.240 nan 0.000 0.532 142 P HA 0.198 nan 4.420 nan 0.000 0.269 142 P C 1.173 178.474 177.300 0.002 0.000 1.215 142 P CA -0.467 62.629 63.100 -0.007 0.000 0.780 142 P CB 0.643 32.355 31.700 0.020 0.000 0.898 143 I N 1.191 121.760 120.570 -0.000 0.000 2.264 143 I HA -0.274 3.896 4.170 0.000 0.000 0.248 143 I C 1.795 177.937 176.117 0.041 0.000 1.111 143 I CA 1.476 62.780 61.300 0.006 0.000 1.382 143 I CB -0.180 37.820 38.000 -0.001 0.000 1.060 143 I HN 0.237 nan 8.210 nan 0.000 0.418 144 F N 1.996 121.899 119.950 -0.077 0.000 2.134 144 F HA -0.254 4.273 4.527 0.000 0.000 0.299 144 F C 1.877 177.660 175.800 -0.028 0.000 1.097 144 F CA 2.085 60.044 58.000 -0.068 0.000 1.264 144 F CB -0.463 38.470 39.000 -0.111 0.000 1.001 144 F HN 0.176 nan 8.300 nan 0.000 0.479 145 D N -0.101 120.277 120.400 -0.038 0.000 2.104 145 D HA -0.208 4.432 4.640 0.000 0.000 0.194 145 D C 1.932 178.154 176.300 -0.131 0.000 0.994 145 D CA 1.477 55.425 54.000 -0.088 0.000 0.830 145 D CB -0.488 40.309 40.800 -0.004 0.000 0.959 145 D HN 0.200 nan 8.370 nan 0.000 0.452 146 N N 0.187 118.831 118.700 -0.093 0.000 2.205 146 N HA -0.089 4.651 4.740 0.000 0.000 0.186 146 N C 1.858 177.294 175.510 -0.124 0.000 1.015 146 N CA 0.562 53.560 53.050 -0.086 0.000 0.862 146 N CB -0.124 38.331 38.487 -0.055 0.000 0.986 146 N HN 0.305 nan 8.380 nan 0.000 0.429 147 I N 0.585 121.044 120.570 -0.185 0.000 2.353 147 I HA -0.132 4.038 4.170 0.000 0.000 0.248 147 I C 2.005 177.948 176.117 -0.291 0.000 1.119 147 I CA 0.506 61.677 61.300 -0.216 0.000 1.417 147 I CB -0.081 37.797 38.000 -0.204 0.000 1.078 147 I HN 0.018 nan 8.210 nan 0.000 0.421 148 I N 0.241 120.551 120.570 -0.434 0.000 2.208 148 I HA -0.325 3.846 4.170 0.000 0.000 0.245 148 I C 2.574 178.587 176.117 -0.174 0.000 1.097 148 I CA 1.366 62.460 61.300 -0.342 0.000 1.363 148 I CB -0.268 37.530 38.000 -0.336 0.000 1.051 148 I HN 0.138 nan 8.210 nan 0.000 0.413 149 S N -0.059 115.558 115.700 -0.138 0.000 2.442 149 S HA -0.217 4.253 4.470 0.000 0.000 0.236 149 S C 1.784 176.343 174.600 -0.068 0.000 1.007 149 S CA 1.129 59.280 58.200 -0.083 0.000 0.965 149 S CB -0.217 62.944 63.200 -0.065 0.000 0.773 149 S HN 0.498 nan 8.310 nan 0.000 0.504 150 Q N -0.092 119.661 119.800 -0.079 0.000 2.472 150 Q HA 0.141 4.481 4.340 0.000 0.000 0.208 150 Q C 1.364 177.334 176.000 -0.050 0.000 0.958 150 Q CA 0.344 56.113 55.803 -0.057 0.000 0.932 150 Q CB -0.081 28.623 28.738 -0.057 0.000 1.007 150 Q HN 0.580 nan 8.270 nan 0.000 0.508 151 G N 1.306 110.070 108.800 -0.060 0.000 2.283 151 G HA2 -0.300 3.660 3.960 0.000 0.000 0.280 151 G HA3 -0.300 3.660 3.960 0.000 0.000 0.280 151 G C 0.784 175.661 174.900 -0.038 0.000 1.029 151 G CA 0.585 45.657 45.100 -0.046 0.000 0.840 151 G HN 0.399 nan 8.290 nan 0.000 0.505 152 V N -2.987 116.900 119.914 -0.045 0.000 2.725 152 V HA 0.433 4.553 4.120 0.000 0.000 0.247 152 V C 1.554 177.636 176.094 -0.021 0.000 1.058 152 V CA 0.756 63.038 62.300 -0.030 0.000 1.080 152 V CB -0.196 31.609 31.823 -0.031 0.000 0.713 152 V HN 0.369 nan 8.190 nan 0.000 0.465 153 L N 1.340 122.547 121.223 -0.026 0.000 2.326 153 L HA 0.327 4.667 4.340 0.000 0.000 0.278 153 L C 1.665 178.541 176.870 0.009 0.000 1.092 153 L CA -0.136 54.705 54.840 0.001 0.000 0.810 153 L CB 1.039 43.109 42.059 0.019 0.000 1.153 153 L HN 0.148 nan 8.230 nan 0.000 0.439 154 K N 1.848 122.259 120.400 0.017 0.000 2.071 154 K HA -0.171 4.149 4.320 0.000 0.000 0.217 154 K C 0.171 176.785 176.600 0.024 0.000 1.054 154 K CA 1.692 57.989 56.287 0.017 0.000 0.937 154 K CB 0.251 32.760 32.500 0.016 0.000 0.719 154 K HN 0.630 nan 8.250 nan 0.000 0.454 155 E N -0.558 119.669 120.200 0.046 0.000 2.369 155 E HA 0.114 4.464 4.350 0.000 0.000 0.270 155 E C -1.393 175.272 176.600 0.109 0.000 0.909 155 E CA -0.663 55.772 56.400 0.058 0.000 0.775 155 E CB 1.713 31.443 29.700 0.049 0.000 1.270 155 E HN 0.028 nan 8.360 nan 0.000 0.445 156 D N 1.625 122.093 120.400 0.114 0.000 2.934 156 D HA 0.135 4.775 4.640 0.000 0.000 0.237 156 D C -0.644 175.826 176.300 0.284 0.000 1.158 156 D CA 0.331 54.456 54.000 0.208 0.000 0.971 156 D CB 0.016 40.899 40.800 0.138 0.000 1.123 156 D HN 0.170 nan 8.370 nan 0.000 0.467 157 V N -1.466 118.624 119.914 0.293 0.000 3.049 157 V HA 0.872 4.992 4.120 0.000 0.000 0.309 157 V C -1.016 175.128 176.094 0.084 0.000 1.148 157 V CA -1.211 61.125 62.300 0.060 0.000 0.990 157 V CB 1.999 33.798 31.823 -0.039 0.000 1.039 157 V HN 0.027 nan 8.190 nan 0.000 0.430 158 F N 0.356 120.195 119.950 -0.184 0.000 2.613 158 F HA 0.968 5.495 4.527 -0.000 0.000 0.314 158 F C -0.463 175.266 175.800 -0.119 0.000 1.075 158 F CA -0.846 57.022 58.000 -0.220 0.000 0.945 158 F CB 1.641 40.360 39.000 -0.468 0.000 1.310 158 F HN 0.577 nan 8.300 nan 0.000 0.467 159 S N 1.059 116.801 115.700 0.070 0.000 2.549 159 S HA 0.718 5.189 4.470 0.000 0.000 0.280 159 S C -1.799 172.798 174.600 -0.005 0.000 1.109 159 S CA -0.522 57.697 58.200 0.032 0.000 0.905 159 S CB 1.573 64.754 63.200 -0.031 0.000 1.081 159 S HN 0.502 nan 8.310 nan 0.000 0.477 160 F N 2.415 122.294 119.950 -0.119 0.000 2.449 160 F HA 0.435 4.962 4.527 -0.000 0.000 0.342 160 F C -0.648 175.044 175.800 -0.179 0.000 1.127 160 F CA -0.694 57.172 58.000 -0.224 0.000 0.975 160 F CB 1.165 39.898 39.000 -0.444 0.000 1.146 160 F HN 0.611 nan 8.300 nan 0.000 0.444 161 Y N 5.168 125.391 120.300 -0.127 0.000 2.356 161 Y HA 0.499 5.049 4.550 0.000 0.000 0.334 161 Y C -1.812 174.122 175.900 0.057 0.000 0.958 161 Y CA -1.328 56.737 58.100 -0.058 0.000 1.196 161 Y CB 0.308 38.749 38.460 -0.032 0.000 1.137 161 Y HN 0.388 nan 8.280 nan 0.000 0.485 162 Y N 4.797 124.735 120.300 -0.603 0.000 2.331 162 Y HA 0.320 4.870 4.550 0.000 0.000 0.338 162 Y C 0.319 175.744 175.900 -0.792 0.000 0.992 162 Y CA -1.439 56.208 58.100 -0.754 0.000 1.121 162 Y CB 1.073 39.014 38.460 -0.864 0.000 1.184 162 Y HN 0.647 nan 8.280 nan 0.000 0.469 163 N N 1.950 120.400 118.700 -0.417 0.000 2.458 163 N HA 0.339 5.079 4.740 0.000 0.000 0.271 163 N C -0.480 175.056 175.510 0.044 0.000 1.210 163 N CA -0.592 52.329 53.050 -0.216 0.000 0.978 163 N CB 0.861 39.307 38.487 -0.067 0.000 1.206 163 N HN 0.557 nan 8.380 nan 0.000 0.536 164 R N 0.644 121.179 120.500 0.059 0.000 2.441 164 R HA 0.122 4.462 4.340 0.000 0.000 0.284 164 R C -0.021 176.303 176.300 0.040 0.000 1.070 164 R CA -0.571 55.567 56.100 0.064 0.000 1.047 164 R CB 0.374 30.708 30.300 0.055 0.000 1.016 164 R HN 0.594 nan 8.270 nan 0.000 0.477 165 D N 0.000 120.406 120.400 0.009 0.000 6.856 165 D HA 0.000 4.640 4.640 0.000 0.000 0.175 165 D CA 0.000 53.983 54.000 -0.027 0.000 0.868 165 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683