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 1bp7_1_D DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIKPNQ SYKFKHQLSL TFQVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.481 175.510 -0.048 0.000 1.280 2 N CA 0.000 53.055 53.050 0.008 0.000 0.885 2 N CB 0.000 38.501 38.487 0.023 0.000 1.341 3 T N 1.292 115.786 114.554 -0.099 0.000 2.851 3 T HA 0.293 4.643 4.350 0.000 0.000 0.298 3 T C -0.006 174.461 174.700 -0.388 0.000 0.977 3 T CA 0.214 62.176 62.100 -0.229 0.000 1.126 3 T CB 0.653 69.356 68.868 -0.275 0.000 0.916 3 T HN 0.329 nan 8.240 nan 0.000 0.529 4 K N 3.480 123.691 120.400 -0.316 0.000 2.156 4 K HA 0.448 4.768 4.320 0.000 0.000 0.271 4 K C -0.979 175.430 176.600 -0.318 0.000 0.995 4 K CA -0.579 55.558 56.287 -0.249 0.000 0.890 4 K CB 0.955 33.408 32.500 -0.079 0.000 1.073 4 K HN 0.582 nan 8.250 nan 0.000 0.454 5 Y N 0.810 121.177 120.300 0.110 0.000 2.419 5 Y HA 0.213 4.763 4.550 0.000 0.000 0.328 5 Y C 0.633 176.630 175.900 0.162 0.000 1.162 5 Y CA -0.969 57.214 58.100 0.140 0.000 1.174 5 Y CB 0.884 39.538 38.460 0.323 0.000 1.228 5 Y HN 0.575 nan 8.280 nan 0.000 0.473 6 N N 0.947 119.842 118.700 0.325 0.000 2.415 6 N HA -0.011 4.729 4.740 0.000 0.000 0.248 6 N C 1.066 176.740 175.510 0.273 0.000 1.271 6 N CA 0.030 53.224 53.050 0.240 0.000 0.913 6 N CB 0.641 39.242 38.487 0.190 0.000 1.129 6 N HN 0.602 nan 8.380 nan 0.000 0.444 7 K N 1.264 121.754 120.400 0.150 0.000 2.186 7 K HA -0.022 4.298 4.320 0.000 0.000 0.202 7 K C 0.569 177.113 176.600 -0.093 0.000 1.052 7 K CA 1.024 57.334 56.287 0.038 0.000 0.965 7 K CB 0.159 32.677 32.500 0.029 0.000 0.746 7 K HN 0.629 nan 8.250 nan 0.000 0.457 8 E N -0.325 119.877 120.200 0.004 0.000 2.208 8 E HA -0.148 4.202 4.350 0.000 0.000 0.193 8 E C 1.754 178.383 176.600 0.049 0.000 0.988 8 E CA 0.608 57.002 56.400 -0.009 0.000 0.828 8 E CB -0.127 29.588 29.700 0.025 0.000 0.763 8 E HN 0.236 nan 8.360 nan 0.000 0.478 9 F N 1.660 121.607 119.950 -0.005 0.000 2.163 9 F HA -0.063 4.464 4.527 0.000 0.000 0.297 9 F C 1.931 177.770 175.800 0.064 0.000 1.094 9 F CA 1.013 59.035 58.000 0.036 0.000 1.290 9 F CB -0.152 38.886 39.000 0.062 0.000 1.017 9 F HN -0.138 nan 8.300 nan 0.000 0.483 10 L N -0.244 120.925 121.223 -0.090 0.000 2.093 10 L HA -0.198 4.142 4.340 0.000 0.000 0.208 10 L C 2.522 179.235 176.870 -0.262 0.000 1.085 10 L CA 0.952 55.686 54.840 -0.177 0.000 0.755 10 L CB -0.746 41.397 42.059 0.139 0.000 0.904 10 L HN 0.231 nan 8.230 nan 0.000 0.435 11 L N -1.379 119.596 121.223 -0.412 0.000 1.989 11 L HA -0.295 4.045 4.340 0.000 0.000 0.211 11 L C 2.629 179.414 176.870 -0.142 0.000 1.071 11 L CA 1.655 56.255 54.840 -0.401 0.000 0.749 11 L CB -0.594 41.230 42.059 -0.392 0.000 0.890 11 L HN 0.209 nan 8.230 nan 0.000 0.431 12 Y N 0.120 120.305 120.300 -0.192 0.000 2.049 12 Y HA -0.349 4.201 4.550 0.000 0.000 0.277 12 Y C 2.439 178.294 175.900 -0.074 0.000 1.143 12 Y CA 1.802 59.840 58.100 -0.105 0.000 1.115 12 Y CB -0.448 37.957 38.460 -0.091 0.000 0.975 12 Y HN 0.011 nan 8.280 nan 0.000 0.487 13 L N 1.048 122.257 121.223 -0.025 0.000 2.051 13 L HA -0.278 4.062 4.340 0.000 0.000 0.214 13 L C 2.510 179.369 176.870 -0.017 0.000 1.076 13 L CA 2.230 57.037 54.840 -0.054 0.000 0.758 13 L CB -1.540 40.327 42.059 -0.319 0.000 0.890 13 L HN 0.425 nan 8.230 nan 0.000 0.433 14 A N -0.901 121.880 122.820 -0.064 0.000 1.917 14 A HA -0.170 4.150 4.320 0.000 0.000 0.219 14 A C 2.354 179.919 177.584 -0.031 0.000 1.182 14 A CA 1.903 53.932 52.037 -0.013 0.000 0.633 14 A CB -1.529 17.497 19.000 0.043 0.000 0.819 14 A HN 0.547 nan 8.150 nan 0.000 0.448 15 G N -2.123 106.620 108.800 -0.094 0.000 2.403 15 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 15 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 15 G C 1.401 176.224 174.900 -0.129 0.000 1.154 15 G CA 0.979 46.008 45.100 -0.119 0.000 0.784 15 G HN 0.457 nan 8.290 nan 0.000 0.538 16 F N 0.885 120.649 119.950 -0.311 0.000 2.325 16 F HA 0.074 4.601 4.527 0.000 0.000 0.299 16 F C 2.537 178.280 175.800 -0.095 0.000 1.090 16 F CA 0.599 58.453 58.000 -0.242 0.000 1.392 16 F CB 0.111 38.963 39.000 -0.246 0.000 1.053 16 F HN -0.005 nan 8.300 nan 0.000 0.521 17 V N -0.079 119.843 119.914 0.014 0.000 2.323 17 V HA -0.245 3.875 4.120 0.000 0.000 0.244 17 V C 1.962 178.007 176.094 -0.082 0.000 1.041 17 V CA 2.084 64.402 62.300 0.029 0.000 1.025 17 V CB -0.538 31.413 31.823 0.214 0.000 0.656 17 V HN 0.175 nan 8.190 nan 0.000 0.451 18 D N 0.295 120.649 120.400 -0.077 0.000 2.218 18 D HA -0.087 4.553 4.640 0.000 0.000 0.204 18 D C 1.933 178.141 176.300 -0.153 0.000 0.976 18 D CA 1.400 55.347 54.000 -0.088 0.000 0.853 18 D CB -0.276 40.482 40.800 -0.069 0.000 0.939 18 D HN 0.483 nan 8.370 nan 0.000 0.481 19 G N 0.426 109.080 108.800 -0.243 0.000 2.654 19 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 19 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 19 G C 1.044 175.712 174.900 -0.386 0.000 1.310 19 G CA 0.420 45.321 45.100 -0.331 0.000 0.866 19 G HN 0.070 nan 8.290 nan 0.000 0.558 20 D N 0.437 120.461 120.400 -0.627 0.000 2.369 20 D HA 0.207 4.847 4.640 0.000 0.000 0.211 20 D C 1.473 177.559 176.300 -0.357 0.000 1.077 20 D CA 0.143 53.840 54.000 -0.505 0.000 0.842 20 D CB 0.310 40.722 40.800 -0.648 0.000 0.947 20 D HN 0.276 nan 8.370 nan 0.000 0.509 21 G N 0.007 108.617 108.800 -0.317 0.000 2.651 21 G HA2 0.356 4.316 3.960 0.000 0.000 0.260 21 G HA3 0.356 4.316 3.960 0.000 0.000 0.260 21 G C -0.340 174.442 174.900 -0.197 0.000 1.216 21 G CA -0.130 44.828 45.100 -0.236 0.000 0.913 21 G HN 0.088 nan 8.290 nan 0.000 0.535 22 S N -1.191 114.371 115.700 -0.231 0.000 2.592 22 S HA 0.432 4.902 4.470 0.000 0.000 0.275 22 S C -0.907 173.641 174.600 -0.087 0.000 1.169 22 S CA -0.741 57.377 58.200 -0.137 0.000 0.958 22 S CB 0.914 64.034 63.200 -0.132 0.000 1.095 22 S HN 0.470 nan 8.310 nan 0.000 0.471 23 I N 5.535 126.112 120.570 0.011 0.000 2.479 23 I HA 0.369 4.539 4.170 0.000 0.000 0.279 23 I C -0.590 175.561 176.117 0.056 0.000 1.102 23 I CA -0.390 60.966 61.300 0.094 0.000 1.196 23 I CB 0.461 38.541 38.000 0.133 0.000 1.427 23 I HN 0.537 nan 8.210 nan 0.000 0.503 24 I N 4.272 124.867 120.570 0.042 0.000 2.581 24 I HA 0.542 4.712 4.170 0.000 0.000 0.288 24 I C 0.543 176.688 176.117 0.047 0.000 1.047 24 I CA 0.049 61.366 61.300 0.029 0.000 1.374 24 I CB 1.141 39.146 38.000 0.009 0.000 1.423 24 I HN 0.515 nan 8.210 nan 0.000 0.549 25 A N 5.715 128.556 122.820 0.034 0.000 2.429 25 A HA 0.716 5.036 4.320 0.000 0.000 0.289 25 A C -0.934 176.659 177.584 0.015 0.000 1.043 25 A CA -0.613 51.446 52.037 0.036 0.000 0.722 25 A CB 1.032 20.059 19.000 0.046 0.000 1.243 25 A HN 0.705 nan 8.150 nan 0.000 0.415 26 Q N 1.173 120.979 119.800 0.010 0.000 2.484 26 Q HA 0.737 5.077 4.340 0.000 0.000 0.285 26 Q C -1.215 174.774 176.000 -0.019 0.000 1.097 26 Q CA -0.836 54.964 55.803 -0.005 0.000 0.802 26 Q CB 2.631 31.373 28.738 0.006 0.000 1.444 26 Q HN 0.649 nan 8.270 nan 0.000 0.429 27 I N 1.667 122.219 120.570 -0.029 0.000 2.437 27 I HA 0.303 4.473 4.170 0.000 0.000 0.279 27 I C -0.731 175.405 176.117 0.031 0.000 1.028 27 I CA -0.714 60.568 61.300 -0.030 0.000 1.142 27 I CB 0.775 38.706 38.000 -0.114 0.000 1.266 27 I HN 0.258 nan 8.210 nan 0.000 0.461 28 K N 7.219 127.645 120.400 0.042 0.000 2.234 28 K HA 0.397 4.717 4.320 0.000 0.000 0.277 28 K C -2.577 174.081 176.600 0.098 0.000 1.038 28 K CA -1.766 54.555 56.287 0.056 0.000 0.888 28 K CB 1.156 33.663 32.500 0.011 0.000 1.091 28 K HN 0.200 nan 8.250 nan 0.000 0.467 29 P HA 0.003 nan 4.420 nan 0.000 0.271 29 P C -0.825 176.454 177.300 -0.035 0.000 1.233 29 P CA 0.037 63.170 63.100 0.055 0.000 0.764 29 P CB 0.451 32.202 31.700 0.086 0.000 0.825 30 N N 3.008 121.659 118.700 -0.083 0.000 2.478 30 N HA 0.052 4.792 4.740 0.000 0.000 0.291 30 N C 0.825 176.395 175.510 0.101 0.000 1.090 30 N CA -0.350 52.744 53.050 0.073 0.000 0.911 30 N CB 1.663 40.295 38.487 0.242 0.000 1.546 30 N HN 0.199 nan 8.380 nan 0.000 0.500 31 Q N 0.426 120.259 119.800 0.054 0.000 2.291 31 Q HA -0.069 4.271 4.340 0.000 0.000 0.205 31 Q C 1.484 177.504 176.000 0.034 0.000 0.970 31 Q CA 1.007 56.822 55.803 0.020 0.000 0.876 31 Q CB 0.001 28.739 28.738 -0.000 0.000 0.935 31 Q HN 0.711 nan 8.270 nan 0.000 0.455 32 S N -0.813 114.924 115.700 0.061 0.000 2.603 32 S HA -0.046 4.424 4.470 0.000 0.000 0.229 32 S C 0.227 174.716 174.600 -0.184 0.000 0.972 32 S CA -0.125 58.031 58.200 -0.073 0.000 0.935 32 S CB -0.098 63.019 63.200 -0.139 0.000 0.769 32 S HN 0.116 nan 8.310 nan 0.000 0.536 33 Y N 1.575 121.827 120.300 -0.080 0.000 2.387 33 Y HA 0.488 5.038 4.550 0.000 0.000 0.330 33 Y C 1.285 177.074 175.900 -0.186 0.000 1.133 33 Y CA -1.245 56.787 58.100 -0.112 0.000 1.152 33 Y CB 1.327 39.749 38.460 -0.064 0.000 1.215 33 Y HN 0.020 nan 8.280 nan 0.000 0.466 34 K N 1.155 121.456 120.400 -0.166 0.000 2.089 34 K HA -0.186 4.134 4.320 0.000 0.000 0.210 34 K C 0.358 176.728 176.600 -0.385 0.000 1.048 34 K CA 2.153 58.204 56.287 -0.393 0.000 0.926 34 K CB -0.257 31.812 32.500 -0.717 0.000 0.714 34 K HN 0.580 nan 8.250 nan 0.000 0.448 35 F N 0.510 120.330 119.950 -0.217 0.000 2.668 35 F HA 0.350 4.877 4.527 0.000 0.000 0.297 35 F C 0.339 176.051 175.800 -0.147 0.000 1.124 35 F CA -0.383 57.435 58.000 -0.304 0.000 1.353 35 F CB 0.160 38.647 39.000 -0.855 0.000 0.992 35 F HN 0.037 nan 8.300 nan 0.000 0.524 36 K N -0.743 119.670 120.400 0.021 0.000 3.529 36 K HA -0.268 4.052 4.320 0.000 0.000 0.313 36 K C -0.743 175.628 176.600 -0.382 0.000 1.316 36 K CA 1.328 57.531 56.287 -0.140 0.000 0.988 36 K CB -1.468 30.902 32.500 -0.218 0.000 1.252 36 K HN 0.497 nan 8.250 nan 0.000 0.438 37 H N -0.846 118.258 119.070 0.057 0.000 2.851 37 H HA 0.328 4.884 4.556 0.000 0.000 0.372 37 H C -0.817 174.402 175.328 -0.181 0.000 1.158 37 H CA -0.868 55.189 56.048 0.016 0.000 1.159 37 H CB 1.721 31.610 29.762 0.212 0.000 1.757 37 H HN 0.087 nan 8.280 nan 0.000 0.546 38 Q N 2.694 122.301 119.800 -0.321 0.000 2.282 38 Q HA 0.374 4.714 4.340 0.000 0.000 0.260 38 Q C -1.205 174.742 176.000 -0.089 0.000 0.964 38 Q CA -0.920 54.545 55.803 -0.563 0.000 0.880 38 Q CB 1.232 29.434 28.738 -0.893 0.000 1.286 38 Q HN 0.647 nan 8.270 nan 0.000 0.445 39 L N 3.019 124.256 121.223 0.023 0.000 2.288 39 L HA 0.270 4.610 4.340 0.000 0.000 0.283 39 L C -0.024 176.872 176.870 0.042 0.000 1.072 39 L CA -0.197 54.663 54.840 0.033 0.000 0.862 39 L CB 1.309 43.398 42.059 0.051 0.000 1.245 39 L HN 0.520 nan 8.230 nan 0.000 0.432 40 S N 3.298 119.015 115.700 0.027 0.000 2.525 40 S HA 0.663 5.133 4.470 0.000 0.000 0.278 40 S C -0.503 174.130 174.600 0.055 0.000 1.234 40 S CA -0.496 57.733 58.200 0.049 0.000 1.058 40 S CB 0.663 63.888 63.200 0.041 0.000 0.983 40 S HN 0.272 nan 8.310 nan 0.000 0.495 41 L N 4.040 125.308 121.223 0.076 0.000 2.406 41 L HA 0.572 4.912 4.340 0.000 0.000 0.272 41 L C 0.085 177.015 176.870 0.099 0.000 0.980 41 L CA -0.110 54.783 54.840 0.088 0.000 0.831 41 L CB 1.539 43.661 42.059 0.105 0.000 1.253 41 L HN 0.752 nan 8.230 nan 0.000 0.406 42 T N 1.750 116.362 114.554 0.097 0.000 2.912 42 T HA 0.617 4.967 4.350 0.000 0.000 0.299 42 T C -1.264 173.523 174.700 0.145 0.000 1.052 42 T CA -0.472 61.688 62.100 0.100 0.000 0.996 42 T CB 0.957 69.849 68.868 0.040 0.000 1.070 42 T HN 0.206 nan 8.240 nan 0.000 0.465 43 F N 3.910 123.870 119.950 0.016 0.000 2.361 43 F HA 0.594 5.121 4.527 0.000 0.000 0.364 43 F C 0.020 175.829 175.800 0.016 0.000 1.117 43 F CA -0.516 57.519 58.000 0.060 0.000 1.071 43 F CB 1.239 40.326 39.000 0.144 0.000 1.188 43 F HN 0.698 nan 8.300 nan 0.000 0.464 44 Q N 3.819 123.293 119.800 -0.545 0.000 2.248 44 Q HA 0.771 5.111 4.340 0.000 0.000 0.263 44 Q C -1.595 174.076 176.000 -0.548 0.000 1.007 44 Q CA -1.151 54.390 55.803 -0.436 0.000 0.877 44 Q CB 2.620 31.215 28.738 -0.237 0.000 1.315 44 Q HN 0.567 nan 8.270 nan 0.000 0.454 45 V N 1.857 121.642 119.914 -0.215 0.000 2.610 45 V HA 0.230 4.350 4.120 0.000 0.000 0.288 45 V C -0.821 175.280 176.094 0.011 0.000 1.055 45 V CA -0.709 61.547 62.300 -0.074 0.000 0.902 45 V CB 1.795 33.695 31.823 0.129 0.000 1.030 45 V HN 0.826 nan 8.190 nan 0.000 0.448 46 T N 4.233 118.760 114.554 -0.045 0.000 2.928 46 T HA 0.800 5.150 4.350 0.000 0.000 0.284 46 T C -0.634 174.060 174.700 -0.010 0.000 1.008 46 T CA -0.628 61.454 62.100 -0.030 0.000 1.057 46 T CB 1.870 70.699 68.868 -0.066 0.000 1.018 46 T HN 0.557 nan 8.240 nan 0.000 0.493 47 Q N 0.406 120.204 119.800 -0.004 0.000 2.721 47 Q HA 0.216 4.556 4.340 0.000 0.000 0.282 47 Q C -1.212 174.778 176.000 -0.016 0.000 0.932 47 Q CA -0.800 54.993 55.803 -0.015 0.000 0.816 47 Q CB 2.012 30.745 28.738 -0.007 0.000 1.506 47 Q HN 0.515 nan 8.270 nan 0.000 0.399 48 K N 1.198 121.584 120.400 -0.024 0.000 2.451 48 K HA 0.071 4.391 4.320 0.000 0.000 0.280 48 K C 0.802 177.406 176.600 0.007 0.000 1.020 48 K CA 0.393 56.677 56.287 -0.006 0.000 1.008 48 K CB 0.553 33.052 32.500 -0.001 0.000 0.917 48 K HN 0.620 nan 8.250 nan 0.000 0.478 49 T N 2.420 116.988 114.554 0.023 0.000 2.760 49 T HA -0.259 4.091 4.350 0.000 0.000 0.269 49 T C 1.774 176.512 174.700 0.063 0.000 1.047 49 T CA 1.922 64.046 62.100 0.041 0.000 1.139 49 T CB -0.077 68.818 68.868 0.045 0.000 0.855 49 T HN 0.708 nan 8.240 nan 0.000 0.471 50 Q N 0.830 120.670 119.800 0.067 0.000 2.364 50 Q HA -0.040 4.300 4.340 0.000 0.000 0.209 50 Q C 1.875 177.970 176.000 0.158 0.000 0.977 50 Q CA 1.292 57.158 55.803 0.106 0.000 0.885 50 Q CB -0.140 28.651 28.738 0.089 0.000 0.941 50 Q HN 0.314 nan 8.270 nan 0.000 0.464 51 R N 0.041 120.580 120.500 0.064 0.000 2.546 51 R HA 0.211 4.551 4.340 0.000 0.000 0.320 51 R C 1.540 177.694 176.300 -0.243 0.000 1.021 51 R CA -0.097 55.951 56.100 -0.086 0.000 1.088 51 R CB 0.260 30.471 30.300 -0.147 0.000 1.278 51 R HN 0.287 nan 8.270 nan 0.000 0.557 52 R N 1.139 121.624 120.500 -0.025 0.000 2.127 52 R HA -0.167 4.173 4.340 0.000 0.000 0.238 52 R C 1.766 178.073 176.300 0.012 0.000 1.134 52 R CA 1.995 58.102 56.100 0.012 0.000 0.975 52 R CB -0.346 30.006 30.300 0.087 0.000 0.865 52 R HN 0.463 nan 8.270 nan 0.000 0.447 53 W N -0.084 121.282 121.300 0.109 0.000 2.313 53 W HA -0.262 4.398 4.660 0.000 0.000 0.293 53 W C 1.375 177.948 176.519 0.090 0.000 1.216 53 W CA 0.522 57.918 57.345 0.085 0.000 1.223 53 W CB -1.121 28.381 29.460 0.070 0.000 1.138 53 W HN 0.107 nan 8.180 nan 0.000 0.535 54 F N 1.591 120.967 119.950 -0.957 0.000 2.146 54 F HA -0.139 4.388 4.527 0.000 0.000 0.298 54 F C 2.260 177.832 175.800 -0.380 0.000 1.096 54 F CA 1.500 58.936 58.000 -0.941 0.000 1.275 54 F CB -0.584 37.680 39.000 -1.228 0.000 1.008 54 F HN -0.292 nan 8.300 nan 0.000 0.480 55 L N 0.553 121.736 121.223 -0.065 0.000 1.994 55 L HA -0.227 4.113 4.340 0.000 0.000 0.208 55 L C 2.197 179.038 176.870 -0.048 0.000 1.071 55 L CA 1.727 56.560 54.840 -0.011 0.000 0.745 55 L CB -1.403 40.706 42.059 0.082 0.000 0.892 55 L HN 0.137 nan 8.230 nan 0.000 0.431 56 D N -0.481 119.931 120.400 0.020 0.000 2.149 56 D HA -0.216 4.424 4.640 0.000 0.000 0.198 56 D C 2.117 178.415 176.300 -0.003 0.000 0.990 56 D CA 0.912 54.947 54.000 0.059 0.000 0.839 56 D CB 0.006 40.872 40.800 0.109 0.000 0.948 56 D HN 0.269 nan 8.370 nan 0.000 0.460 57 K N 0.551 120.912 120.400 -0.064 0.000 2.209 57 K HA -0.051 4.269 4.320 0.000 0.000 0.204 57 K C 2.269 178.750 176.600 -0.197 0.000 1.048 57 K CA 0.162 56.381 56.287 -0.113 0.000 0.940 57 K CB -0.142 32.267 32.500 -0.151 0.000 0.729 57 K HN 0.227 nan 8.250 nan 0.000 0.451 58 L N 0.288 121.333 121.223 -0.298 0.000 2.072 58 L HA -0.162 4.178 4.340 0.000 0.000 0.205 58 L C 2.229 178.946 176.870 -0.255 0.000 1.079 58 L CA 0.681 55.294 54.840 -0.379 0.000 0.752 58 L CB -0.225 41.402 42.059 -0.721 0.000 0.906 58 L HN -0.072 nan 8.230 nan 0.000 0.436 59 V N 0.030 119.888 119.914 -0.094 0.000 2.392 59 V HA -0.328 3.792 4.120 0.000 0.000 0.249 59 V C 2.125 178.251 176.094 0.052 0.000 1.059 59 V CA 2.149 64.522 62.300 0.122 0.000 1.051 59 V CB -0.495 31.444 31.823 0.194 0.000 0.658 59 V HN 0.533 nan 8.190 nan 0.000 0.455 60 D N -0.038 120.359 120.400 -0.004 0.000 2.110 60 D HA -0.140 4.500 4.640 0.000 0.000 0.202 60 D C 2.172 178.438 176.300 -0.055 0.000 0.975 60 D CA 1.417 55.406 54.000 -0.017 0.000 0.839 60 D CB -0.079 40.706 40.800 -0.025 0.000 0.996 60 D HN 0.520 nan 8.370 nan 0.000 0.464 61 E N -0.158 119.976 120.200 -0.111 0.000 2.072 61 E HA -0.090 4.260 4.350 0.000 0.000 0.191 61 E C 2.345 178.832 176.600 -0.187 0.000 0.985 61 E CA 0.681 56.942 56.400 -0.232 0.000 0.801 61 E CB 0.042 29.566 29.700 -0.293 0.000 0.750 61 E HN 0.434 nan 8.360 nan 0.000 0.452 62 I N -0.367 120.170 120.570 -0.055 0.000 2.617 62 I HA -0.051 4.119 4.170 0.000 0.000 0.256 62 I C 1.895 178.148 176.117 0.227 0.000 1.167 62 I CA 0.772 62.109 61.300 0.061 0.000 1.469 62 I CB -0.000 37.904 38.000 -0.161 0.000 1.098 62 I HN 0.302 nan 8.210 nan 0.000 0.436 63 G N 0.617 109.482 108.800 0.109 0.000 3.079 63 G HA2 -0.270 3.690 3.960 0.000 0.000 0.214 63 G HA3 -0.270 3.690 3.960 0.000 0.000 0.214 63 G C 0.342 175.306 174.900 0.107 0.000 1.335 63 G CA 0.171 45.329 45.100 0.097 0.000 0.822 63 G HN 0.199 nan 8.290 nan 0.000 0.545 64 V N 1.316 121.310 119.914 0.133 0.000 3.302 64 V HA 0.848 4.968 4.120 0.000 0.000 0.316 64 V C 1.087 177.289 176.094 0.179 0.000 1.111 64 V CA 1.447 63.827 62.300 0.133 0.000 1.029 64 V CB 1.128 33.020 31.823 0.114 0.000 1.170 64 V HN 2.698 nan 8.190 nan 0.000 0.452 65 G N 0.900 109.784 108.800 0.141 0.000 2.631 65 G HA2 0.044 4.004 3.960 0.000 0.000 0.504 65 G HA3 0.044 4.004 3.960 0.000 0.000 0.504 65 G C -1.284 173.723 174.900 0.179 0.000 1.306 65 G CA 0.196 45.322 45.100 0.043 0.000 0.897 65 G HN 2.257 nan 8.290 nan 0.000 0.520 66 Y N -3.926 116.312 120.300 -0.103 0.000 2.725 66 Y HA 0.775 5.325 4.550 0.000 0.000 0.333 66 Y C -0.812 175.103 175.900 0.025 0.000 1.242 66 Y CA -1.313 56.795 58.100 0.014 0.000 1.059 66 Y CB 1.006 39.463 38.460 -0.005 0.000 1.306 66 Y HN 1.017 nan 8.280 nan 0.000 0.454 67 V N 2.508 122.562 119.914 0.234 0.000 2.531 67 V HA 0.634 4.754 4.120 0.000 0.000 0.301 67 V C -0.632 175.584 176.094 0.203 0.000 1.034 67 V CA -0.790 61.584 62.300 0.124 0.000 0.865 67 V CB 1.597 33.522 31.823 0.170 0.000 0.995 67 V HN 0.880 nan 8.190 nan 0.000 0.424 68 R N 1.852 122.417 120.500 0.109 0.000 2.668 68 R HA 0.777 5.117 4.340 0.000 0.000 0.279 68 R C -1.078 175.278 176.300 0.093 0.000 0.976 68 R CA -0.676 55.518 56.100 0.158 0.000 0.978 68 R CB 1.477 31.878 30.300 0.167 0.000 1.133 68 R HN 0.595 nan 8.270 nan 0.000 0.484 69 D N -0.019 120.434 120.400 0.088 0.000 2.278 69 D HA 0.317 4.957 4.640 0.000 0.000 0.245 69 D C -0.771 175.559 176.300 0.051 0.000 1.052 69 D CA -0.910 53.129 54.000 0.064 0.000 0.834 69 D CB 0.918 41.757 40.800 0.064 0.000 1.194 69 D HN 0.669 nan 8.370 nan 0.000 0.481 70 R N 3.093 123.616 120.500 0.038 0.000 2.674 70 R HA 0.557 4.897 4.340 0.000 0.000 0.270 70 R C 0.628 176.942 176.300 0.024 0.000 1.492 70 R CA -0.542 55.576 56.100 0.030 0.000 1.624 70 R CB 0.353 30.667 30.300 0.024 0.000 1.307 70 R HN 0.585 nan 8.270 nan 0.000 0.683 71 G N 1.458 110.274 108.800 0.027 0.000 2.523 71 G HA2 -0.445 3.515 3.960 0.000 0.000 0.271 71 G HA3 -0.445 3.515 3.960 0.000 0.000 0.271 71 G C 0.840 175.754 174.900 0.023 0.000 1.146 71 G CA 0.316 45.430 45.100 0.023 0.000 0.961 71 G HN 0.569 nan 8.290 nan 0.000 0.549 72 S N -0.479 115.231 115.700 0.018 0.000 2.469 72 S HA 0.310 4.780 4.470 0.000 0.000 0.238 72 S C 1.003 175.612 174.600 0.015 0.000 0.998 72 S CA 1.639 59.849 58.200 0.017 0.000 0.957 72 S CB 0.030 63.237 63.200 0.011 0.000 0.764 72 S HN 1.360 nan 8.310 nan 0.000 0.514 73 V N 0.364 120.286 119.914 0.013 0.000 2.960 73 V HA 0.683 4.803 4.120 0.000 0.000 0.315 73 V C -0.293 175.811 176.094 0.018 0.000 1.087 73 V CA -0.720 61.586 62.300 0.010 0.000 0.982 73 V CB 2.137 33.959 31.823 -0.002 0.000 1.039 73 V HN 0.235 nan 8.190 nan 0.000 0.437 74 S N 0.894 116.606 115.700 0.019 0.000 2.541 74 S HA 0.657 5.127 4.470 0.000 0.000 0.280 74 S C -1.549 173.066 174.600 0.025 0.000 1.112 74 S CA -0.709 57.510 58.200 0.030 0.000 0.925 74 S CB 1.830 65.058 63.200 0.046 0.000 1.067 74 S HN 0.876 nan 8.310 nan 0.000 0.479 75 D N 0.848 121.258 120.400 0.017 0.000 2.350 75 D HA 0.419 5.059 4.640 0.000 0.000 0.238 75 D C -1.332 174.970 176.300 0.004 0.000 0.989 75 D CA -0.396 53.602 54.000 -0.004 0.000 0.921 75 D CB 0.952 41.717 40.800 -0.058 0.000 1.297 75 D HN 0.470 nan 8.370 nan 0.000 0.490 76 Y N 1.268 121.496 120.300 -0.121 0.000 2.334 76 Y HA 0.579 5.129 4.550 0.000 0.000 0.336 76 Y C -1.622 174.139 175.900 -0.231 0.000 0.960 76 Y CA -0.806 57.206 58.100 -0.147 0.000 1.164 76 Y CB 0.309 38.742 38.460 -0.046 0.000 1.155 76 Y HN 0.278 nan 8.280 nan 0.000 0.478 77 I N 6.717 126.691 120.570 -0.994 0.000 2.460 77 I HA 0.385 4.555 4.170 0.000 0.000 0.298 77 I C -1.044 174.524 176.117 -0.916 0.000 0.989 77 I CA -0.608 60.163 61.300 -0.881 0.000 1.173 77 I CB 1.886 39.400 38.000 -0.810 0.000 1.338 77 I HN 0.698 nan 8.210 nan 0.000 0.456 78 L N 5.422 126.391 121.223 -0.423 0.000 2.485 78 L HA 0.395 4.735 4.340 0.000 0.000 0.260 78 L C -0.102 176.779 176.870 0.019 0.000 0.998 78 L CA 0.195 54.933 54.840 -0.171 0.000 0.883 78 L CB 1.450 43.491 42.059 -0.030 0.000 1.196 78 L HN 0.652 nan 8.230 nan 0.000 0.443 79 S N 1.345 117.074 115.700 0.048 0.000 2.505 79 S HA 0.151 4.621 4.470 0.000 0.000 0.216 79 S C 0.335 174.999 174.600 0.107 0.000 1.018 79 S CA -0.227 58.028 58.200 0.092 0.000 0.911 79 S CB 0.278 63.539 63.200 0.102 0.000 0.818 79 S HN 0.608 nan 8.310 nan 0.000 0.497 80 E N 1.801 122.063 120.200 0.104 0.000 2.491 80 E HA 0.028 4.378 4.350 0.000 0.000 0.250 80 E C 0.621 177.290 176.600 0.116 0.000 1.061 80 E CA -0.120 56.342 56.400 0.104 0.000 0.942 80 E CB 0.250 30.008 29.700 0.098 0.000 0.957 80 E HN 0.385 nan 8.360 nan 0.000 0.480 81 I N 3.442 124.081 120.570 0.114 0.000 2.118 81 I HA -0.350 3.820 4.170 0.000 0.000 0.241 81 I C 2.350 178.553 176.117 0.144 0.000 1.070 81 I CA 1.142 62.518 61.300 0.127 0.000 1.327 81 I CB -0.340 37.724 38.000 0.107 0.000 1.034 81 I HN 0.360 nan 8.210 nan 0.000 0.405 82 K N 0.804 121.272 120.400 0.113 0.000 2.032 82 K HA -0.135 4.185 4.320 0.000 0.000 0.209 82 K C -0.495 176.213 176.600 0.180 0.000 1.048 82 K CA 1.846 58.203 56.287 0.117 0.000 0.927 82 K CB -1.536 31.011 32.500 0.078 0.000 0.712 82 K HN 0.217 nan 8.250 nan 0.000 0.441 83 P HA -0.100 nan 4.420 nan 0.000 0.216 83 P C 1.305 178.733 177.300 0.213 0.000 1.153 83 P CA 0.724 63.930 63.100 0.176 0.000 0.844 83 P CB 0.009 31.791 31.700 0.138 0.000 0.787 84 L N -0.351 120.985 121.223 0.190 0.000 2.046 84 L HA -0.178 4.162 4.340 0.000 0.000 0.208 84 L C 2.475 179.474 176.870 0.213 0.000 1.077 84 L CA 1.949 56.907 54.840 0.196 0.000 0.747 84 L CB -1.641 40.521 42.059 0.173 0.000 0.896 84 L HN 0.070 nan 8.230 nan 0.000 0.432 85 H N -0.602 118.543 119.070 0.126 0.000 2.421 85 H HA -0.181 4.375 4.556 0.000 0.000 0.298 85 H C 1.933 177.324 175.328 0.106 0.000 1.087 85 H CA 1.781 57.888 56.048 0.097 0.000 1.330 85 H CB -0.081 29.729 29.762 0.079 0.000 1.388 85 H HN 0.565 nan 8.280 nan 0.000 0.526 86 N N 0.091 118.889 118.700 0.163 0.000 2.142 86 N HA -0.167 4.573 4.740 0.000 0.000 0.186 86 N C 1.939 177.559 175.510 0.183 0.000 1.023 86 N CA 1.226 54.361 53.050 0.143 0.000 0.852 86 N CB -0.678 37.952 38.487 0.239 0.000 0.998 86 N HN 0.241 nan 8.380 nan 0.000 0.424 87 F N 1.201 121.193 119.950 0.070 0.000 2.051 87 F HA 0.048 4.575 4.527 0.000 0.000 0.296 87 F C 1.845 177.586 175.800 -0.098 0.000 1.122 87 F CA 1.316 59.325 58.000 0.014 0.000 1.201 87 F CB -0.634 38.290 39.000 -0.127 0.000 0.978 87 F HN 0.053 nan 8.300 nan 0.000 0.472 88 L N -0.636 120.455 121.223 -0.220 0.000 2.265 88 L HA -0.209 4.131 4.340 0.000 0.000 0.215 88 L C 2.275 178.967 176.870 -0.297 0.000 1.117 88 L CA 1.430 56.066 54.840 -0.340 0.000 0.782 88 L CB -1.205 40.760 42.059 -0.157 0.000 0.914 88 L HN 0.219 nan 8.230 nan 0.000 0.441 89 T N -0.598 113.791 114.554 -0.276 0.000 2.737 89 T HA -0.184 4.166 4.350 0.000 0.000 0.265 89 T C 1.896 176.477 174.700 -0.198 0.000 1.038 89 T CA 1.347 63.292 62.100 -0.259 0.000 1.144 89 T CB -0.039 68.645 68.868 -0.307 0.000 0.866 89 T HN 0.439 nan 8.240 nan 0.000 0.434 90 Q N -0.085 119.632 119.800 -0.138 0.000 2.245 90 Q HA 0.104 4.444 4.340 0.000 0.000 0.201 90 Q C 2.173 178.081 176.000 -0.153 0.000 0.955 90 Q CA 0.670 56.433 55.803 -0.067 0.000 0.870 90 Q CB -0.111 28.713 28.738 0.144 0.000 0.945 90 Q HN 0.338 nan 8.270 nan 0.000 0.461 91 L N 0.789 121.818 121.223 -0.323 0.000 2.102 91 L HA -0.114 4.226 4.340 0.000 0.000 0.202 91 L C 2.490 179.191 176.870 -0.282 0.000 1.076 91 L CA 1.355 55.990 54.840 -0.340 0.000 0.761 91 L CB -0.420 41.183 42.059 -0.760 0.000 0.921 91 L HN 0.119 nan 8.230 nan 0.000 0.444 92 Q N 0.554 120.174 119.800 -0.299 0.000 2.207 92 Q HA -0.230 4.110 4.340 0.000 0.000 0.215 92 Q C -0.745 175.093 176.000 -0.270 0.000 1.006 92 Q CA 2.825 58.484 55.803 -0.239 0.000 0.903 92 Q CB -1.590 27.021 28.738 -0.210 0.000 0.947 92 Q HN 0.401 nan 8.270 nan 0.000 0.414 93 P HA -0.096 nan 4.420 nan 0.000 0.226 93 P C 0.528 177.516 177.300 -0.519 0.000 1.153 93 P CA 1.029 63.810 63.100 -0.532 0.000 0.777 93 P CB -0.336 30.928 31.700 -0.727 0.000 0.794 94 F N -1.314 118.588 119.950 -0.081 0.000 2.721 94 F HA 0.257 4.784 4.527 0.000 0.000 0.301 94 F C 1.399 177.156 175.800 -0.072 0.000 1.096 94 F CA -0.583 57.375 58.000 -0.069 0.000 1.308 94 F CB -0.686 38.270 39.000 -0.072 0.000 1.086 94 F HN -0.253 nan 8.300 nan 0.000 0.587 95 L N 0.357 121.602 121.223 0.036 0.000 2.436 95 L HA 0.211 4.551 4.340 0.000 0.000 0.265 95 L C 1.123 177.990 176.870 -0.006 0.000 1.168 95 L CA 0.145 54.989 54.840 0.006 0.000 0.815 95 L CB 1.069 43.111 42.059 -0.028 0.000 1.109 95 L HN -0.050 nan 8.230 nan 0.000 0.462 96 K N 0.915 121.309 120.400 -0.010 0.000 2.462 96 K HA 0.276 4.596 4.320 0.000 0.000 0.201 96 K C 1.343 177.929 176.600 -0.025 0.000 1.268 96 K CA 0.163 56.440 56.287 -0.016 0.000 0.933 96 K CB 0.473 32.966 32.500 -0.012 0.000 1.162 96 K HN 0.424 nan 8.250 nan 0.000 0.527 97 L N 0.424 121.630 121.223 -0.028 0.000 2.362 97 L HA 0.132 4.472 4.340 0.000 0.000 0.204 97 L C 1.054 177.907 176.870 -0.028 0.000 1.060 97 L CA 0.659 55.480 54.840 -0.032 0.000 0.827 97 L CB 0.243 42.277 42.059 -0.041 0.000 1.027 97 L HN -0.037 nan 8.230 nan 0.000 0.474 98 K N 0.205 120.592 120.400 -0.022 0.000 2.437 98 K HA 0.048 4.368 4.320 0.000 0.000 0.205 98 K C 1.214 177.803 176.600 -0.017 0.000 1.026 98 K CA -0.046 56.234 56.287 -0.012 0.000 1.153 98 K CB 0.700 33.206 32.500 0.009 0.000 0.863 98 K HN 0.259 nan 8.250 nan 0.000 0.502 99 Q N 1.433 121.214 119.800 -0.032 0.000 2.364 99 Q HA -0.080 4.260 4.340 0.000 0.000 0.207 99 Q C 1.303 177.270 176.000 -0.055 0.000 0.970 99 Q CA 1.054 56.827 55.803 -0.051 0.000 0.888 99 Q CB 0.373 29.076 28.738 -0.059 0.000 0.951 99 Q HN 0.129 nan 8.270 nan 0.000 0.469 100 K N 0.264 120.637 120.400 -0.045 0.000 2.044 100 K HA -0.106 4.214 4.320 0.000 0.000 0.204 100 K C 2.117 178.689 176.600 -0.046 0.000 1.045 100 K CA 1.078 57.334 56.287 -0.051 0.000 0.951 100 K CB -0.163 32.310 32.500 -0.044 0.000 0.738 100 K HN 0.388 nan 8.250 nan 0.000 0.443 101 Q N 0.859 120.644 119.800 -0.025 0.000 2.124 101 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 101 Q C 2.090 178.090 176.000 -0.000 0.000 0.977 101 Q CA 1.437 57.236 55.803 -0.006 0.000 0.850 101 Q CB -0.581 28.164 28.738 0.011 0.000 0.901 101 Q HN 0.187 nan 8.270 nan 0.000 0.429 102 A N 2.028 124.844 122.820 -0.006 0.000 1.908 102 A HA -0.229 4.091 4.320 0.000 0.000 0.218 102 A C 1.878 179.438 177.584 -0.039 0.000 1.181 102 A CA 1.824 53.854 52.037 -0.012 0.000 0.627 102 A CB -0.923 18.051 19.000 -0.044 0.000 0.818 102 A HN 0.566 nan 8.150 nan 0.000 0.445 103 N N -0.799 117.863 118.700 -0.063 0.000 2.396 103 N HA 0.085 4.825 4.740 0.000 0.000 0.180 103 N C 1.581 177.038 175.510 -0.088 0.000 1.028 103 N CA 0.410 53.411 53.050 -0.082 0.000 0.893 103 N CB -0.097 38.330 38.487 -0.099 0.000 0.967 103 N HN 0.438 nan 8.380 nan 0.000 0.440 104 L N -0.071 121.106 121.223 -0.077 0.000 2.095 104 L HA -0.064 4.276 4.340 0.000 0.000 0.204 104 L C 1.966 178.822 176.870 -0.022 0.000 1.080 104 L CA 0.690 55.472 54.840 -0.096 0.000 0.759 104 L CB -0.155 41.869 42.059 -0.058 0.000 0.914 104 L HN 0.070 nan 8.230 nan 0.000 0.439 105 V N -0.164 119.764 119.914 0.023 0.000 2.343 105 V HA -0.300 3.820 4.120 0.000 0.000 0.247 105 V C 2.418 178.561 176.094 0.082 0.000 1.051 105 V CA 1.264 63.607 62.300 0.071 0.000 1.036 105 V CB -0.330 31.543 31.823 0.083 0.000 0.654 105 V HN 0.279 nan 8.190 nan 0.000 0.451 106 L N 0.029 121.282 121.223 0.050 0.000 2.083 106 L HA -0.163 4.177 4.340 0.000 0.000 0.209 106 L C 2.369 179.296 176.870 0.094 0.000 1.083 106 L CA 1.954 56.846 54.840 0.088 0.000 0.752 106 L CB -1.123 40.943 42.059 0.011 0.000 0.899 106 L HN 0.344 nan 8.230 nan 0.000 0.433 107 K N -0.382 120.024 120.400 0.010 0.000 2.026 107 K HA -0.164 4.156 4.320 0.000 0.000 0.208 107 K C 2.148 178.811 176.600 0.104 0.000 1.048 107 K CA 1.471 57.741 56.287 -0.028 0.000 0.929 107 K CB -0.146 32.197 32.500 -0.261 0.000 0.713 107 K HN 0.227 nan 8.250 nan 0.000 0.439 108 I N 0.869 121.543 120.570 0.174 0.000 2.179 108 I HA -0.298 3.872 4.170 0.000 0.000 0.242 108 I C 2.201 178.428 176.117 0.184 0.000 1.088 108 I CA 1.222 62.691 61.300 0.282 0.000 1.357 108 I CB -0.195 37.951 38.000 0.243 0.000 1.051 108 I HN 0.210 nan 8.210 nan 0.000 0.409 109 I N 0.440 121.101 120.570 0.151 0.000 2.208 109 I HA -0.318 3.852 4.170 0.000 0.000 0.245 109 I C 2.468 178.641 176.117 0.093 0.000 1.097 109 I CA 1.462 62.837 61.300 0.126 0.000 1.363 109 I CB -0.308 37.785 38.000 0.153 0.000 1.051 109 I HN 0.225 nan 8.210 nan 0.000 0.413 110 E N 0.322 120.582 120.200 0.099 0.000 2.118 110 E HA -0.220 4.130 4.350 0.000 0.000 0.195 110 E C 1.886 178.539 176.600 0.088 0.000 0.992 110 E CA 1.078 57.519 56.400 0.067 0.000 0.804 110 E CB 0.110 29.856 29.700 0.077 0.000 0.741 110 E HN 0.349 nan 8.360 nan 0.000 0.458 111 Q N -0.540 119.342 119.800 0.137 0.000 2.319 111 Q HA 0.120 4.460 4.340 0.000 0.000 0.202 111 Q C 1.871 177.950 176.000 0.132 0.000 0.896 111 Q CA -0.041 55.851 55.803 0.148 0.000 0.942 111 Q CB 0.412 29.286 28.738 0.226 0.000 1.083 111 Q HN 0.368 nan 8.270 nan 0.000 0.510 112 L N 1.718 123.016 121.223 0.124 0.000 2.012 112 L HA -0.160 4.180 4.340 0.000 0.000 0.210 112 L C -0.471 176.479 176.870 0.133 0.000 1.073 112 L CA 1.643 56.562 54.840 0.131 0.000 0.748 112 L CB -1.305 40.826 42.059 0.120 0.000 0.891 112 L HN 0.161 nan 8.230 nan 0.000 0.431 113 P HA -0.150 nan 4.420 nan 0.000 0.216 113 P C 1.457 178.817 177.300 0.100 0.000 1.153 113 P CA 1.720 64.874 63.100 0.090 0.000 0.848 113 P CB -0.102 31.635 31.700 0.061 0.000 0.787 114 S N -1.232 114.528 115.700 0.101 0.000 2.650 114 S HA 0.270 4.740 4.470 0.000 0.000 0.219 114 S C 1.636 176.316 174.600 0.133 0.000 0.960 114 S CA 0.358 58.619 58.200 0.102 0.000 0.925 114 S CB -0.825 62.426 63.200 0.086 0.000 0.775 114 S HN 0.129 nan 8.310 nan 0.000 0.525 115 A N 0.565 123.489 122.820 0.174 0.000 2.382 115 A HA 0.478 4.798 4.320 0.000 0.000 0.228 115 A C 1.830 179.660 177.584 0.409 0.000 1.217 115 A CA -0.155 52.031 52.037 0.248 0.000 0.923 115 A CB -0.029 19.096 19.000 0.208 0.000 0.979 115 A HN 0.439 nan 8.150 nan 0.000 0.515 116 K N -0.150 120.422 120.400 0.286 0.000 2.418 116 K HA 0.070 4.390 4.320 0.000 0.000 0.195 116 K C 1.478 178.163 176.600 0.142 0.000 1.035 116 K CA 0.831 57.243 56.287 0.208 0.000 1.003 116 K CB 0.142 32.703 32.500 0.102 0.000 0.793 116 K HN 0.550 nan 8.250 nan 0.000 0.494 117 E N -0.487 119.832 120.200 0.198 0.000 2.052 117 E HA 0.034 4.384 4.350 0.000 0.000 0.192 117 E C 0.050 176.811 176.600 0.269 0.000 0.958 117 E CA 0.282 56.778 56.400 0.160 0.000 0.835 117 E CB 0.296 30.060 29.700 0.107 0.000 0.811 117 E HN -0.029 nan 8.360 nan 0.000 0.462 118 S N 0.513 116.357 115.700 0.241 0.000 2.525 118 S HA 0.156 4.626 4.470 0.000 0.000 0.278 118 S C -2.085 172.572 174.600 0.094 0.000 1.234 118 S CA -1.722 56.585 58.200 0.179 0.000 1.058 118 S CB 0.928 64.178 63.200 0.083 0.000 0.983 118 S HN -0.149 nan 8.310 nan 0.000 0.495 119 P HA 0.056 nan 4.420 nan 0.000 0.225 119 P C 0.391 177.508 177.300 -0.304 0.000 1.156 119 P CA 0.690 63.452 63.100 -0.562 0.000 0.787 119 P CB 0.141 31.647 31.700 -0.324 0.000 0.802 120 D N -0.928 119.390 120.400 -0.136 0.000 2.194 120 D HA -0.084 4.556 4.640 0.000 0.000 0.204 120 D C 1.975 178.211 176.300 -0.105 0.000 0.964 120 D CA 0.887 54.825 54.000 -0.104 0.000 0.846 120 D CB -0.147 40.618 40.800 -0.059 0.000 0.962 120 D HN -0.118 nan 8.370 nan 0.000 0.490 121 K N -0.187 120.176 120.400 -0.061 0.000 2.044 121 K HA -0.048 4.272 4.320 0.000 0.000 0.204 121 K C 1.992 178.537 176.600 -0.091 0.000 1.049 121 K CA 0.288 56.540 56.287 -0.059 0.000 0.945 121 K CB -0.674 31.841 32.500 0.026 0.000 0.724 121 K HN 0.166 nan 8.250 nan 0.000 0.440 122 F N 1.933 121.766 119.950 -0.195 0.000 2.091 122 F HA -0.242 4.285 4.527 0.000 0.000 0.299 122 F C 2.036 177.679 175.800 -0.262 0.000 1.103 122 F CA 1.327 59.210 58.000 -0.194 0.000 1.228 122 F CB -0.271 38.537 39.000 -0.320 0.000 0.984 122 F HN -0.040 nan 8.300 nan 0.000 0.477 123 L N 0.308 121.416 121.223 -0.192 0.000 2.083 123 L HA -0.215 4.125 4.340 0.000 0.000 0.209 123 L C 2.402 179.044 176.870 -0.380 0.000 1.083 123 L CA 2.269 56.950 54.840 -0.265 0.000 0.752 123 L CB -0.772 41.183 42.059 -0.173 0.000 0.899 123 L HN 0.392 nan 8.230 nan 0.000 0.433 124 E N -0.652 119.298 120.200 -0.416 0.000 2.107 124 E HA -0.162 4.188 4.350 0.000 0.000 0.191 124 E C 2.020 177.958 176.600 -1.104 0.000 0.982 124 E CA 1.156 57.182 56.400 -0.622 0.000 0.809 124 E CB 0.000 29.402 29.700 -0.497 0.000 0.756 124 E HN 0.231 nan 8.360 nan 0.000 0.459 125 V N 0.325 119.684 119.914 -0.925 0.000 2.667 125 V HA -0.193 3.927 4.120 0.000 0.000 0.252 125 V C 2.236 177.919 176.094 -0.684 0.000 1.065 125 V CA 1.233 62.924 62.300 -1.015 0.000 1.083 125 V CB -0.167 31.367 31.823 -0.481 0.000 0.692 125 V HN 0.568 nan 8.190 nan 0.000 0.468 126 C N -0.410 118.508 119.300 -0.637 0.000 2.466 126 C HA -0.080 4.380 4.460 0.000 0.000 0.283 126 C C 2.772 177.564 174.990 -0.330 0.000 1.472 126 C CA 1.561 60.279 59.018 -0.499 0.000 1.765 126 C CB -1.263 26.157 27.740 -0.534 0.000 1.724 126 C HN 0.607 nan 8.230 nan 0.000 0.560 127 T N -1.248 113.072 114.554 -0.390 0.000 3.010 127 T HA -0.031 4.319 4.350 0.000 0.000 0.252 127 T C 1.544 176.287 174.700 0.072 0.000 1.047 127 T CA 0.639 62.621 62.100 -0.197 0.000 1.140 127 T CB -0.119 68.593 68.868 -0.259 0.000 0.885 127 T HN 0.714 nan 8.240 nan 0.000 0.464 128 W N 1.314 122.566 121.300 -0.080 0.000 2.317 128 W HA -0.187 4.473 4.660 0.000 0.000 0.318 128 W C 2.456 178.941 176.519 -0.057 0.000 1.227 128 W CA 0.730 58.040 57.345 -0.058 0.000 1.269 128 W CB -0.751 28.678 29.460 -0.051 0.000 1.155 128 W HN 0.089 nan 8.180 nan 0.000 0.484 129 V N 0.003 120.019 119.914 0.170 0.000 2.594 129 V HA -0.277 3.843 4.120 0.000 0.000 0.253 129 V C 1.530 177.645 176.094 0.034 0.000 1.069 129 V CA 2.611 64.951 62.300 0.067 0.000 1.082 129 V CB -0.691 31.129 31.823 -0.005 0.000 0.680 129 V HN -0.006 nan 8.190 nan 0.000 0.469 130 D N -0.049 120.365 120.400 0.022 0.000 2.178 130 D HA -0.132 4.508 4.640 0.000 0.000 0.201 130 D C 2.355 178.673 176.300 0.029 0.000 0.980 130 D CA 1.583 55.586 54.000 0.005 0.000 0.842 130 D CB -0.151 40.642 40.800 -0.013 0.000 0.948 130 D HN 0.682 nan 8.370 nan 0.000 0.472 131 Q N -0.373 119.467 119.800 0.067 0.000 2.083 131 Q HA -0.005 4.335 4.340 0.000 0.000 0.198 131 Q C 2.392 178.410 176.000 0.030 0.000 0.969 131 Q CA 0.589 56.424 55.803 0.053 0.000 0.838 131 Q CB 0.166 28.948 28.738 0.075 0.000 0.900 131 Q HN 0.362 nan 8.270 nan 0.000 0.436 132 I N 0.948 121.540 120.570 0.037 0.000 2.208 132 I HA -0.284 3.886 4.170 0.000 0.000 0.245 132 I C 2.465 178.589 176.117 0.012 0.000 1.097 132 I CA 1.033 62.347 61.300 0.023 0.000 1.363 132 I CB -0.540 37.480 38.000 0.035 0.000 1.051 132 I HN 0.153 nan 8.210 nan 0.000 0.413 133 A N 0.913 123.739 122.820 0.010 0.000 1.940 133 A HA -0.171 4.149 4.320 0.000 0.000 0.219 133 A C 2.557 180.139 177.584 -0.004 0.000 1.176 133 A CA 1.980 54.017 52.037 0.000 0.000 0.631 133 A CB -0.738 18.259 19.000 -0.004 0.000 0.814 133 A HN 0.458 nan 8.150 nan 0.000 0.446 134 A N -0.361 122.458 122.820 -0.001 0.000 1.898 134 A HA 0.008 4.328 4.320 0.000 0.000 0.216 134 A C 2.137 179.716 177.584 -0.008 0.000 1.181 134 A CA 1.361 53.395 52.037 -0.005 0.000 0.620 134 A CB -0.593 18.406 19.000 -0.002 0.000 0.819 134 A HN 0.459 nan 8.150 nan 0.000 0.442 135 L N -0.150 121.069 121.223 -0.007 0.000 2.127 135 L HA -0.157 4.183 4.340 0.000 0.000 0.211 135 L C 0.919 177.781 176.870 -0.015 0.000 1.089 135 L CA 0.460 55.293 54.840 -0.012 0.000 0.757 135 L CB -0.594 41.459 42.059 -0.011 0.000 0.899 135 L HN 0.387 nan 8.230 nan 0.000 0.434 136 N N -0.215 118.478 118.700 -0.013 0.000 2.374 136 N HA 0.055 4.795 4.740 0.000 0.000 0.284 136 N C -0.248 175.249 175.510 -0.021 0.000 1.280 136 N CA -0.091 52.948 53.050 -0.018 0.000 0.963 136 N CB 0.231 38.709 38.487 -0.015 0.000 1.141 136 N HN -0.080 nan 8.380 nan 0.000 0.565 137 D N -0.004 120.381 120.400 -0.025 0.000 2.772 137 D HA 0.138 4.778 4.640 0.000 0.000 0.273 137 D C -0.316 175.970 176.300 -0.023 0.000 1.233 137 D CA -0.159 53.826 54.000 -0.025 0.000 0.984 137 D CB -0.210 40.572 40.800 -0.031 0.000 1.000 137 D HN 0.289 nan 8.370 nan 0.000 0.514 138 S N 0.345 116.034 115.700 -0.018 0.000 2.585 138 S HA 0.328 4.798 4.470 0.000 0.000 0.273 138 S C 1.015 175.606 174.600 -0.015 0.000 1.339 138 S CA -0.407 57.783 58.200 -0.016 0.000 1.028 138 S CB 2.037 65.229 63.200 -0.013 0.000 0.906 138 S HN 0.327 nan 8.310 nan 0.000 0.528 139 K N -0.454 119.938 120.400 -0.014 0.000 2.648 139 K HA 0.058 4.378 4.320 0.000 0.000 0.194 139 K C 0.325 176.920 176.600 -0.010 0.000 1.721 139 K CA 0.298 56.578 56.287 -0.012 0.000 1.183 139 K CB 0.178 32.670 32.500 -0.014 0.000 1.618 139 K HN 0.725 nan 8.250 nan 0.000 0.595 140 T N -0.053 114.495 114.554 -0.009 0.000 3.228 140 T HA 0.265 4.615 4.350 0.000 0.000 0.278 140 T C 0.224 174.921 174.700 -0.005 0.000 1.014 140 T CA -0.475 61.622 62.100 -0.006 0.000 0.904 140 T CB 0.229 69.094 68.868 -0.006 0.000 1.110 140 T HN 0.013 nan 8.240 nan 0.000 0.541 141 R N 1.101 121.597 120.500 -0.007 0.000 2.543 141 R HA 0.428 4.768 4.340 0.000 0.000 0.277 141 R C 0.807 177.104 176.300 -0.005 0.000 1.074 141 R CA -0.046 56.050 56.100 -0.007 0.000 1.076 141 R CB 0.628 30.922 30.300 -0.011 0.000 0.993 141 R HN 0.172 nan 8.270 nan 0.000 0.459 142 K N 0.567 120.965 120.400 -0.003 0.000 2.448 142 K HA 0.150 4.470 4.320 0.000 0.000 0.220 142 K C -0.369 176.228 176.600 -0.005 0.000 1.259 142 K CA 0.151 56.438 56.287 0.000 0.000 0.810 142 K CB 0.692 33.198 32.500 0.010 0.000 1.540 142 K HN 0.566 nan 8.250 nan 0.000 0.434 143 T N 2.053 116.605 114.554 -0.003 0.000 2.775 143 T HA 0.045 4.395 4.350 0.000 0.000 0.281 143 T C 0.087 174.751 174.700 -0.059 0.000 0.908 143 T CA 0.192 62.280 62.100 -0.020 0.000 1.123 143 T CB 0.635 69.506 68.868 0.005 0.000 0.879 143 T HN 0.186 nan 8.240 nan 0.000 0.547 144 T N 0.755 115.267 114.554 -0.071 0.000 2.910 144 T HA 0.352 4.702 4.350 0.000 0.000 0.279 144 T C 1.820 176.443 174.700 -0.128 0.000 0.989 144 T CA -0.223 61.826 62.100 -0.084 0.000 0.968 144 T CB 1.172 70.006 68.868 -0.057 0.000 1.135 144 T HN 0.441 nan 8.240 nan 0.000 0.562 145 S N 0.168 115.790 115.700 -0.130 0.000 2.447 145 S HA -0.087 4.383 4.470 0.000 0.000 0.233 145 S C 1.712 176.236 174.600 -0.127 0.000 1.006 145 S CA 1.697 59.800 58.200 -0.162 0.000 0.957 145 S CB -0.560 62.542 63.200 -0.163 0.000 0.773 145 S HN 0.752 nan 8.310 nan 0.000 0.507 146 E N 1.581 121.726 120.200 -0.091 0.000 2.047 146 E HA -0.099 4.252 4.350 0.000 0.000 0.191 146 E C 2.217 178.782 176.600 -0.057 0.000 0.987 146 E CA 1.934 58.295 56.400 -0.064 0.000 0.799 146 E CB -0.965 28.707 29.700 -0.045 0.000 0.752 146 E HN 0.644 nan 8.360 nan 0.000 0.449 147 T N -1.304 113.213 114.554 -0.063 0.000 2.867 147 T HA -0.069 4.281 4.350 0.000 0.000 0.268 147 T C 1.802 176.464 174.700 -0.063 0.000 1.057 147 T CA 1.314 63.390 62.100 -0.040 0.000 1.136 147 T CB -0.408 68.444 68.868 -0.026 0.000 0.874 147 T HN 0.033 nan 8.240 nan 0.000 0.466 148 V N 1.260 121.071 119.914 -0.172 0.000 3.026 148 V HA 0.049 4.169 4.120 0.000 0.000 0.265 148 V C 2.125 178.200 176.094 -0.031 0.000 1.121 148 V CA 1.225 63.387 62.300 -0.231 0.000 1.142 148 V CB -0.931 30.735 31.823 -0.262 0.000 0.730 148 V HN 0.446 nan 8.190 nan 0.000 0.503 149 R N 0.273 120.754 120.500 -0.031 0.000 4.609 149 R HA 0.325 4.665 4.340 0.000 0.000 0.235 149 R C 1.129 177.442 176.300 0.021 0.000 1.836 149 R CA 0.379 56.472 56.100 -0.011 0.000 1.564 149 R CB -0.023 30.258 30.300 -0.031 0.000 1.382 149 R HN 0.440 nan 8.270 nan 0.000 0.776 150 A N -0.086 122.774 122.820 0.067 0.000 2.387 150 A HA 0.089 4.409 4.320 0.000 0.000 0.234 150 A C 1.568 179.198 177.584 0.078 0.000 1.253 150 A CA -0.114 51.974 52.037 0.084 0.000 0.894 150 A CB 0.490 19.577 19.000 0.145 0.000 0.963 150 A HN 0.241 nan 8.150 nan 0.000 0.508 151 V N 0.319 120.269 119.914 0.060 0.000 2.667 151 V HA -0.088 4.032 4.120 0.000 0.000 0.252 151 V C 1.054 177.163 176.094 0.025 0.000 1.065 151 V CA 0.829 63.153 62.300 0.040 0.000 1.083 151 V CB -0.789 31.023 31.823 -0.020 0.000 0.692 151 V HN 0.579 nan 8.190 nan 0.000 0.468 152 L N 2.112 123.345 121.223 0.017 0.000 2.617 152 L HA 0.161 4.501 4.340 0.000 0.000 0.282 152 L C -0.174 176.707 176.870 0.018 0.000 1.174 152 L CA 0.404 55.251 54.840 0.011 0.000 1.016 152 L CB -0.722 41.340 42.059 0.006 0.000 1.337 152 L HN 0.246 nan 8.230 nan 0.000 0.460 153 D N 0.000 120.412 120.400 0.020 0.000 6.856 153 D HA 0.000 4.640 4.640 0.000 0.000 0.175 153 D CA 0.000 54.012 54.000 0.021 0.000 0.868 153 D CB 0.000 40.816 40.800 0.027 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683