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 3al4_1_L DATA FIRST_RESID 2 DATA SEQUENCE LFGAIAGFIE GGWTGMVDGW YGYHHQNEQG SGYAADLKST QNAIDEITNK DATA SEQUENCE VNSVIEKMNT QFTAVGKEFN HLEKRIENLN KKVDDGFLDI WTYNAELLVL DATA SEQUENCE LENERTLDYH DSNVKNLYEK VRSQLKNNAK EIGNGCFEFY HKcDNTcMES DATA SEQUENCE VKNGTYDYPK Y 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.681 176.870 -0.315 0.000 1.165 2 L CA 0.000 54.739 54.840 -0.168 0.000 0.813 2 L CB 0.000 41.926 42.059 -0.222 0.000 0.961 3 F N 0.153 120.071 119.950 -0.054 0.000 2.678 3 F HA 0.552 5.083 4.527 0.006 0.000 0.305 3 F C 1.843 177.614 175.800 -0.049 0.000 1.090 3 F CA 0.625 58.600 58.000 -0.042 0.000 1.272 3 F CB 0.634 39.602 39.000 -0.053 0.000 1.060 3 F HN 0.099 nan 8.300 nan 0.000 0.576 4 G N 0.426 109.243 108.800 0.028 0.000 2.189 4 G HA2 -0.369 3.594 3.960 0.006 0.000 0.267 4 G HA3 -0.369 3.594 3.960 0.006 0.000 0.267 4 G C 1.225 175.912 174.900 -0.356 0.000 0.975 4 G CA 0.563 45.630 45.100 -0.055 0.000 0.644 4 G HN 0.551 nan 8.290 nan 0.000 0.537 5 A N 0.003 122.579 122.820 -0.408 0.000 1.849 5 A HA 0.594 4.918 4.320 0.006 0.000 0.214 5 A C 1.294 178.506 177.584 -0.620 0.000 1.269 5 A CA 0.968 52.496 52.037 -0.847 0.000 0.605 5 A CB -0.120 18.617 19.000 -0.437 0.000 0.937 5 A HN 0.761 nan 8.150 nan 0.000 0.461 6 I N 0.057 120.428 120.570 -0.331 0.000 2.598 6 I HA 0.248 4.422 4.170 0.006 0.000 0.284 6 I C 1.229 177.221 176.117 -0.208 0.000 1.140 6 I CA 0.654 61.807 61.300 -0.245 0.000 1.420 6 I CB 0.579 38.486 38.000 -0.154 0.000 1.387 6 I HN 0.658 nan 8.210 nan 0.000 0.553 7 A N 4.395 127.097 122.820 -0.197 0.000 2.860 7 A HA -0.162 4.162 4.320 0.006 0.000 0.267 7 A C 0.891 178.382 177.584 -0.156 0.000 1.421 7 A CA 1.050 52.999 52.037 -0.146 0.000 0.831 7 A CB -2.104 16.833 19.000 -0.105 0.000 1.041 7 A HN 1.001 nan 8.150 nan 0.000 0.623 8 G N -1.080 107.572 108.800 -0.248 0.000 3.267 8 G HA2 0.512 4.476 3.960 0.006 0.000 0.200 8 G HA3 0.512 4.476 3.960 0.006 0.000 0.200 8 G C 0.697 175.477 174.900 -0.200 0.000 1.603 8 G CA 0.288 45.243 45.100 -0.242 0.000 0.753 8 G HN 1.034 nan 8.290 nan 0.000 0.755 9 F N 0.383 120.269 119.950 -0.107 0.000 2.502 9 F HA 0.434 4.966 4.527 0.007 0.000 0.298 9 F C 0.872 176.600 175.800 -0.119 0.000 1.111 9 F CA -0.357 57.570 58.000 -0.121 0.000 1.445 9 F CB -0.361 38.535 39.000 -0.172 0.000 1.081 9 F HN -0.129 nan 8.300 nan 0.000 0.558 10 I N 1.934 122.294 120.570 -0.351 0.000 2.313 10 I HA 0.159 4.333 4.170 0.006 0.000 0.286 10 I C 0.621 176.628 176.117 -0.183 0.000 1.091 10 I CA -0.198 60.989 61.300 -0.189 0.000 1.216 10 I CB 0.899 38.732 38.000 -0.278 0.000 1.434 10 I HN 0.161 nan 8.210 nan 0.000 0.487 11 E N 3.885 124.036 120.200 -0.080 0.000 2.106 11 E HA -0.028 4.326 4.350 0.006 0.000 0.192 11 E C 1.139 177.694 176.600 -0.074 0.000 0.984 11 E CA 0.537 56.897 56.400 -0.068 0.000 0.806 11 E CB 0.202 29.892 29.700 -0.017 0.000 0.750 11 E HN 0.763 nan 8.360 nan 0.000 0.458 12 G N -0.292 108.469 108.800 -0.064 0.000 2.658 12 G HA2 0.558 4.522 3.960 0.006 0.000 0.292 12 G HA3 0.558 4.522 3.960 0.006 0.000 0.292 12 G C -0.619 174.194 174.900 -0.145 0.000 1.320 12 G CA -0.325 44.740 45.100 -0.058 0.000 0.933 12 G HN 0.159 nan 8.290 nan 0.000 0.476 13 G N -1.605 107.126 108.800 -0.116 0.000 2.521 13 G HA2 0.525 4.489 3.960 0.006 0.000 0.323 13 G HA3 0.525 4.489 3.960 0.006 0.000 0.323 13 G C -1.330 173.578 174.900 0.014 0.000 1.211 13 G CA -0.640 44.343 45.100 -0.195 0.000 0.979 13 G HN 0.398 nan 8.290 nan 0.000 0.490 14 W N 1.288 122.534 121.300 -0.091 0.000 2.338 14 W HA 0.336 5.000 4.660 0.007 0.000 0.315 14 W C 1.330 177.709 176.519 -0.234 0.000 1.005 14 W CA -1.133 56.099 57.345 -0.189 0.000 1.380 14 W CB 0.419 29.718 29.460 -0.269 0.000 1.235 14 W HN 0.727 nan 8.180 nan 0.000 0.409 15 T N -1.334 113.229 114.554 0.015 0.000 2.849 15 T HA -0.135 4.219 4.350 0.006 0.000 0.270 15 T C 1.937 176.563 174.700 -0.123 0.000 1.066 15 T CA 1.733 63.808 62.100 -0.041 0.000 1.130 15 T CB -0.065 68.787 68.868 -0.026 0.000 0.864 15 T HN 0.396 nan 8.240 nan 0.000 0.481 16 G N 0.836 109.451 108.800 -0.307 0.000 2.403 16 G HA2 0.055 4.019 3.960 0.006 0.000 0.216 16 G HA3 0.055 4.019 3.960 0.006 0.000 0.216 16 G C 0.712 175.363 174.900 -0.414 0.000 1.154 16 G CA 0.125 44.943 45.100 -0.470 0.000 0.784 16 G HN 0.596 nan 8.290 nan 0.000 0.538 17 M N 2.255 121.602 119.600 -0.423 0.000 2.193 17 M HA 0.333 4.817 4.480 0.006 0.000 0.342 17 M C 0.632 176.934 176.300 0.002 0.000 1.413 17 M CA -0.262 55.001 55.300 -0.061 0.000 1.191 17 M CB 1.090 33.791 32.600 0.168 0.000 1.633 17 M HN 0.020 nan 8.290 nan 0.000 0.458 18 V N 0.878 120.803 119.914 0.019 0.000 3.159 18 V HA 0.302 4.426 4.120 0.006 0.000 0.333 18 V C 0.275 176.371 176.094 0.003 0.000 1.424 18 V CA -0.132 62.172 62.300 0.007 0.000 1.125 18 V CB -0.101 31.722 31.823 0.001 0.000 1.075 18 V HN 0.726 nan 8.190 nan 0.000 0.482 19 D N 1.862 122.277 120.400 0.025 0.000 2.277 19 D HA 0.379 5.023 4.640 0.006 0.000 0.209 19 D C 1.151 177.424 176.300 -0.046 0.000 0.970 19 D CA 1.672 55.679 54.000 0.011 0.000 0.874 19 D CB 1.175 42.013 40.800 0.062 0.000 0.982 19 D HN 0.665 nan 8.370 nan 0.000 0.504 20 G N -1.353 107.418 108.800 -0.049 0.000 2.706 20 G HA2 0.224 4.188 3.960 0.006 0.000 0.307 20 G HA3 0.224 4.188 3.960 0.006 0.000 0.307 20 G C -0.731 174.096 174.900 -0.121 0.000 1.307 20 G CA -0.580 44.430 45.100 -0.151 0.000 0.790 20 G HN -0.107 nan 8.290 nan 0.000 0.503 21 W N -0.392 120.706 121.300 -0.336 0.000 2.539 21 W HA 0.305 4.970 4.660 0.008 0.000 0.281 21 W C 0.105 176.215 176.519 -0.682 0.000 1.220 21 W CA 0.373 57.337 57.345 -0.634 0.000 1.332 21 W CB -0.350 28.503 29.460 -1.011 0.000 1.095 21 W HN 0.334 nan 8.180 nan 0.000 0.571 22 Y N -0.656 119.751 120.300 0.179 0.000 2.499 22 Y HA 0.749 5.303 4.550 0.006 0.000 0.347 22 Y C 0.678 176.567 175.900 -0.018 0.000 0.987 22 Y CA -0.853 57.260 58.100 0.023 0.000 1.044 22 Y CB 1.395 39.847 38.460 -0.012 0.000 1.245 22 Y HN -0.123 nan 8.280 nan 0.000 0.461 23 G N 0.271 109.098 108.800 0.045 0.000 2.490 23 G HA2 0.515 4.479 3.960 0.006 0.000 0.308 23 G HA3 0.515 4.479 3.960 0.006 0.000 0.308 23 G C -2.304 172.559 174.900 -0.062 0.000 1.286 23 G CA -0.892 44.187 45.100 -0.036 0.000 0.825 23 G HN 0.428 nan 8.290 nan 0.000 0.479 24 Y N -0.861 119.742 120.300 0.505 0.000 2.659 24 Y HA 0.763 5.317 4.550 0.007 0.000 0.333 24 Y C 0.036 176.290 175.900 0.590 0.000 1.064 24 Y CA -0.975 57.462 58.100 0.561 0.000 1.141 24 Y CB 2.086 40.762 38.460 0.360 0.000 1.316 24 Y HN 0.612 nan 8.280 nan 0.000 0.509 25 H N 1.953 121.305 119.070 0.469 0.000 3.108 25 H HA 0.161 4.721 4.556 0.007 0.000 0.301 25 H C -0.979 174.362 175.328 0.021 0.000 1.139 25 H CA -0.585 55.454 56.048 -0.015 0.000 1.552 25 H CB 0.416 29.804 29.762 -0.622 0.000 1.663 25 H HN 0.985 nan 8.280 nan 0.000 0.517 26 H N 3.076 121.963 119.070 -0.306 0.000 2.597 26 H HA 0.265 4.825 4.556 0.006 0.000 0.370 26 H C -0.760 174.289 175.328 -0.466 0.000 1.281 26 H CA -0.489 55.415 56.048 -0.240 0.000 1.422 26 H CB 1.826 31.506 29.762 -0.137 0.000 1.524 26 H HN 0.542 nan 8.280 nan 0.000 0.607 27 Q N 1.671 121.299 119.800 -0.286 0.000 4.056 27 Q HA 0.183 4.526 4.340 0.006 0.000 0.163 27 Q C -1.695 174.260 176.000 -0.074 0.000 0.865 27 Q CA -0.329 55.289 55.803 -0.307 0.000 0.779 27 Q CB -0.180 28.408 28.738 -0.250 0.000 1.500 27 Q HN 0.980 nan 8.270 nan 0.000 0.462 28 N N -0.812 117.882 118.700 -0.010 0.000 3.061 28 N HA 0.387 5.131 4.740 0.006 0.000 0.346 28 N C 0.130 175.626 175.510 -0.024 0.000 1.392 28 N CA -0.737 52.304 53.050 -0.015 0.000 0.762 28 N CB 0.813 39.277 38.487 -0.039 0.000 1.367 28 N HN 0.191 nan 8.380 nan 0.000 0.607 29 E N -0.736 119.442 120.200 -0.037 0.000 2.481 29 E HA -0.062 4.292 4.350 0.006 0.000 0.195 29 E C 0.639 177.224 176.600 -0.025 0.000 1.047 29 E CA 0.645 57.024 56.400 -0.035 0.000 0.867 29 E CB 0.053 29.726 29.700 -0.045 0.000 0.858 29 E HN 0.496 nan 8.360 nan 0.000 0.513 30 Q N -0.148 119.644 119.800 -0.012 0.000 2.247 30 Q HA 0.243 4.587 4.340 0.006 0.000 0.204 30 Q C 0.260 176.276 176.000 0.026 0.000 0.872 30 Q CA 0.149 55.950 55.803 -0.003 0.000 0.951 30 Q CB 1.608 30.334 28.738 -0.019 0.000 1.099 30 Q HN 0.228 nan 8.270 nan 0.000 0.501 31 G N -1.122 107.691 108.800 0.023 0.000 2.331 31 G HA2 0.009 3.973 3.960 0.006 0.000 0.402 31 G HA3 0.009 3.973 3.960 0.006 0.000 0.402 31 G C -0.730 174.103 174.900 -0.112 0.000 1.275 31 G CA -0.540 44.559 45.100 -0.003 0.000 1.003 31 G HN 0.048 nan 8.290 nan 0.000 0.500 32 S N -1.503 114.048 115.700 -0.249 0.000 2.921 32 S HA 1.049 5.523 4.470 0.006 0.000 0.315 32 S C 0.463 174.714 174.600 -0.581 0.000 1.087 32 S CA 0.680 58.477 58.200 -0.672 0.000 0.877 32 S CB 1.327 64.280 63.200 -0.411 0.000 1.340 32 S HN 2.719 nan 8.310 nan 0.000 0.622 33 G N -0.420 108.023 108.800 -0.595 0.000 2.357 33 G HA2 0.217 4.181 3.960 0.006 0.000 0.643 33 G HA3 0.217 4.181 3.960 0.006 0.000 0.643 33 G C -2.206 172.556 174.900 -0.229 0.000 1.358 33 G CA -1.057 43.893 45.100 -0.250 0.000 0.986 33 G HN 0.456 nan 8.290 nan 0.000 0.620 34 Y N -0.279 120.122 120.300 0.169 0.000 2.420 34 Y HA 0.734 5.288 4.550 0.007 0.000 0.334 34 Y C 0.733 176.778 175.900 0.241 0.000 1.094 34 Y CA 0.023 58.252 58.100 0.214 0.000 1.126 34 Y CB 2.450 41.003 38.460 0.155 0.000 1.217 34 Y HN 1.195 nan 8.280 nan 0.000 0.462 35 A N 1.669 124.767 122.820 0.463 0.000 2.446 35 A HA 0.766 5.090 4.320 0.006 0.000 0.282 35 A C -0.814 177.011 177.584 0.401 0.000 1.102 35 A CA -0.673 51.586 52.037 0.369 0.000 0.737 35 A CB 0.197 19.383 19.000 0.309 0.000 1.212 35 A HN 0.882 nan 8.150 nan 0.000 0.434 36 A N 2.181 125.172 122.820 0.286 0.000 2.440 36 A HA 0.482 4.806 4.320 0.006 0.000 0.251 36 A C 0.154 177.880 177.584 0.235 0.000 1.089 36 A CA -0.115 52.057 52.037 0.225 0.000 0.779 36 A CB 0.035 19.115 19.000 0.133 0.000 1.022 36 A HN 0.805 nan 8.150 nan 0.000 0.492 37 D N 2.044 122.571 120.400 0.211 0.000 2.401 37 D HA 0.067 4.711 4.640 0.006 0.000 0.254 37 D C 1.006 177.421 176.300 0.192 0.000 1.192 37 D CA -0.320 53.834 54.000 0.257 0.000 0.885 37 D CB 0.549 41.462 40.800 0.189 0.000 1.147 37 D HN 0.304 nan 8.370 nan 0.000 0.478 38 L N 5.566 126.892 121.223 0.172 0.000 1.961 38 L HA -0.095 4.249 4.340 0.006 0.000 0.210 38 L C 2.092 179.025 176.870 0.105 0.000 1.072 38 L CA 1.936 56.844 54.840 0.114 0.000 0.749 38 L CB -0.897 41.219 42.059 0.095 0.000 0.889 38 L HN 0.566 nan 8.230 nan 0.000 0.432 39 K N -1.494 118.974 120.400 0.114 0.000 2.097 39 K HA -0.154 4.170 4.320 0.006 0.000 0.206 39 K C 2.328 179.002 176.600 0.122 0.000 1.049 39 K CA 1.440 57.787 56.287 0.100 0.000 0.933 39 K CB -0.141 32.411 32.500 0.088 0.000 0.717 39 K HN 0.375 nan 8.250 nan 0.000 0.442 40 S N -0.380 115.414 115.700 0.157 0.000 2.345 40 S HA -0.108 4.366 4.470 0.006 0.000 0.220 40 S C 1.790 176.592 174.600 0.337 0.000 1.031 40 S CA 1.904 60.224 58.200 0.201 0.000 0.996 40 S CB -0.418 62.890 63.200 0.181 0.000 0.882 40 S HN 0.447 nan 8.310 nan 0.000 0.445 41 T N 1.532 116.277 114.554 0.318 0.000 2.759 41 T HA -0.123 4.231 4.350 0.006 0.000 0.269 41 T C 1.912 176.664 174.700 0.087 0.000 1.042 41 T CA 1.703 63.922 62.100 0.198 0.000 1.140 41 T CB -0.431 68.435 68.868 -0.004 0.000 0.864 41 T HN 0.387 nan 8.240 nan 0.000 0.455 42 Q N 1.541 121.385 119.800 0.073 0.000 2.050 42 Q HA -0.069 4.275 4.340 0.006 0.000 0.202 42 Q C 2.042 178.094 176.000 0.086 0.000 0.980 42 Q CA 1.768 57.592 55.803 0.036 0.000 0.840 42 Q CB -0.573 28.187 28.738 0.037 0.000 0.898 42 Q HN 0.449 nan 8.270 nan 0.000 0.424 43 N N -0.298 118.485 118.700 0.138 0.000 2.084 43 N HA -0.119 4.625 4.740 0.006 0.000 0.190 43 N C 1.443 177.104 175.510 0.252 0.000 1.030 43 N CA 1.676 54.824 53.050 0.163 0.000 0.849 43 N CB -0.485 38.093 38.487 0.153 0.000 1.012 43 N HN 0.400 nan 8.380 nan 0.000 0.423 44 A N 0.833 123.888 122.820 0.392 0.000 1.883 44 A HA -0.151 4.172 4.320 0.006 0.000 0.217 44 A C 2.217 180.114 177.584 0.522 0.000 1.186 44 A CA 1.211 53.626 52.037 0.631 0.000 0.624 44 A CB -0.867 18.723 19.000 0.982 0.000 0.822 44 A HN 0.272 nan 8.150 nan 0.000 0.444 45 I N -0.189 120.559 120.570 0.297 0.000 2.163 45 I HA -0.286 3.888 4.170 0.006 0.000 0.243 45 I C 2.042 178.226 176.117 0.112 0.000 1.085 45 I CA 1.751 63.108 61.300 0.097 0.000 1.347 45 I CB -0.585 37.306 38.000 -0.181 0.000 1.044 45 I HN 0.297 nan 8.210 nan 0.000 0.408 46 D N 0.727 121.179 120.400 0.086 0.000 2.104 46 D HA -0.192 4.452 4.640 0.006 0.000 0.194 46 D C 2.137 178.471 176.300 0.056 0.000 0.994 46 D CA 1.398 55.434 54.000 0.060 0.000 0.830 46 D CB -0.248 40.586 40.800 0.055 0.000 0.959 46 D HN 0.440 nan 8.370 nan 0.000 0.452 47 E N -0.096 120.145 120.200 0.069 0.000 2.107 47 E HA -0.084 4.270 4.350 0.006 0.000 0.191 47 E C 2.163 178.716 176.600 -0.079 0.000 0.982 47 E CA 0.228 56.621 56.400 -0.012 0.000 0.809 47 E CB 0.168 29.852 29.700 -0.027 0.000 0.756 47 E HN 0.208 nan 8.360 nan 0.000 0.459 48 I N 1.302 121.858 120.570 -0.023 0.000 2.315 48 I HA -0.190 3.983 4.170 0.006 0.000 0.248 48 I C 2.282 178.420 176.117 0.035 0.000 1.117 48 I CA 1.335 62.628 61.300 -0.011 0.000 1.404 48 I CB -1.285 36.823 38.000 0.179 0.000 1.071 48 I HN 0.093 nan 8.210 nan 0.000 0.419 49 T N 0.764 115.357 114.554 0.066 0.000 2.652 49 T HA -0.225 4.129 4.350 0.006 0.000 0.267 49 T C 1.758 176.467 174.700 0.016 0.000 1.039 49 T CA 2.074 64.201 62.100 0.045 0.000 1.153 49 T CB -0.456 68.436 68.868 0.040 0.000 0.863 49 T HN 0.307 nan 8.240 nan 0.000 0.428 50 N N 0.683 119.386 118.700 0.004 0.000 2.149 50 N HA -0.129 4.615 4.740 0.006 0.000 0.188 50 N C 1.786 177.285 175.510 -0.018 0.000 1.019 50 N CA 1.342 54.388 53.050 -0.006 0.000 0.857 50 N CB -0.097 38.385 38.487 -0.009 0.000 0.997 50 N HN 0.356 nan 8.380 nan 0.000 0.426 51 K N -0.154 120.224 120.400 -0.038 0.000 2.009 51 K HA -0.113 4.211 4.320 0.006 0.000 0.210 51 K C 1.668 178.254 176.600 -0.023 0.000 1.049 51 K CA 1.536 57.795 56.287 -0.048 0.000 0.929 51 K CB -0.155 32.291 32.500 -0.090 0.000 0.714 51 K HN 0.036 nan 8.250 nan 0.000 0.440 52 V N 2.019 121.927 119.914 -0.009 0.000 2.343 52 V HA -0.242 3.882 4.120 0.006 0.000 0.247 52 V C 1.965 178.060 176.094 0.001 0.000 1.051 52 V CA 1.928 64.229 62.300 0.002 0.000 1.036 52 V CB -0.737 31.096 31.823 0.016 0.000 0.654 52 V HN 0.399 nan 8.190 nan 0.000 0.451 53 N N 0.299 119.001 118.700 0.002 0.000 2.166 53 N HA -0.119 4.625 4.740 0.006 0.000 0.186 53 N C 2.118 177.628 175.510 -0.000 0.000 1.019 53 N CA 1.690 54.740 53.050 0.001 0.000 0.856 53 N CB -0.380 38.109 38.487 0.003 0.000 0.993 53 N HN 0.425 nan 8.380 nan 0.000 0.426 54 S N 0.197 115.895 115.700 -0.002 0.000 2.348 54 S HA -0.055 4.419 4.470 0.006 0.000 0.221 54 S C 2.203 176.806 174.600 0.005 0.000 1.033 54 S CA 0.866 59.066 58.200 0.001 0.000 1.010 54 S CB -0.403 62.795 63.200 -0.003 0.000 0.891 54 S HN 0.084 nan 8.310 nan 0.000 0.442 55 V N 1.885 121.802 119.914 0.004 0.000 2.453 55 V HA -0.193 3.931 4.120 0.006 0.000 0.252 55 V C 1.901 177.999 176.094 0.008 0.000 1.068 55 V CA 1.565 63.871 62.300 0.011 0.000 1.070 55 V CB -0.714 31.113 31.823 0.007 0.000 0.664 55 V HN 0.437 nan 8.190 nan 0.000 0.461 56 I N -0.994 119.576 120.570 -0.000 0.000 2.385 56 I HA -0.063 4.111 4.170 0.006 0.000 0.244 56 I C 2.581 178.693 176.117 -0.010 0.000 1.089 56 I CA 0.868 62.163 61.300 -0.009 0.000 1.410 56 I CB -0.378 37.617 38.000 -0.009 0.000 1.117 56 I HN 0.223 nan 8.210 nan 0.000 0.429 57 E N 1.543 121.741 120.200 -0.004 0.000 2.204 57 E HA -0.202 4.152 4.350 0.006 0.000 0.195 57 E C 1.496 178.097 176.600 0.001 0.000 0.990 57 E CA 0.947 57.346 56.400 -0.002 0.000 0.821 57 E CB 0.200 29.901 29.700 0.001 0.000 0.750 57 E HN 0.214 nan 8.360 nan 0.000 0.477 58 K N 0.190 120.594 120.400 0.008 0.000 2.525 58 K HA -0.033 4.291 4.320 0.006 0.000 0.192 58 K C 0.762 177.374 176.600 0.019 0.000 1.029 58 K CA 0.062 56.360 56.287 0.018 0.000 1.029 58 K CB -0.229 32.288 32.500 0.029 0.000 0.814 58 K HN 0.084 nan 8.250 nan 0.000 0.503 59 M N 2.296 121.894 119.600 -0.004 0.000 3.117 59 M HA 0.065 4.549 4.480 0.006 0.000 0.292 59 M C -0.895 175.380 176.300 -0.040 0.000 1.357 59 M CA -0.995 54.286 55.300 -0.033 0.000 1.463 59 M CB -0.651 31.903 32.600 -0.077 0.000 1.105 59 M HN 0.062 nan 8.290 nan 0.000 0.553 60 N N 1.100 119.789 118.700 -0.018 0.000 2.589 60 N HA 0.399 5.143 4.740 0.006 0.000 0.232 60 N C -0.557 174.941 175.510 -0.020 0.000 1.015 60 N CA -0.555 52.486 53.050 -0.015 0.000 0.931 60 N CB 0.663 39.151 38.487 0.002 0.000 1.150 60 N HN 0.480 nan 8.380 nan 0.000 0.512 61 T N -0.262 114.265 114.554 -0.045 0.000 2.882 61 T HA 0.213 4.567 4.350 0.006 0.000 0.287 61 T C 0.249 174.940 174.700 -0.014 0.000 1.014 61 T CA -0.833 61.233 62.100 -0.057 0.000 1.049 61 T CB 0.992 69.792 68.868 -0.115 0.000 1.001 61 T HN 0.367 nan 8.240 nan 0.000 0.525 62 Q N 0.601 120.397 119.800 -0.007 0.000 2.312 62 Q HA 0.287 4.631 4.340 0.006 0.000 0.236 62 Q C -0.757 175.280 176.000 0.062 0.000 0.965 62 Q CA -0.494 55.336 55.803 0.044 0.000 0.894 62 Q CB 0.908 29.673 28.738 0.044 0.000 1.225 62 Q HN 0.788 nan 8.270 nan 0.000 0.478 63 F N 2.429 122.371 119.950 -0.013 0.000 2.462 63 F HA 0.122 4.653 4.527 0.007 0.000 0.360 63 F C -0.219 175.580 175.800 -0.002 0.000 1.134 63 F CA -0.014 57.980 58.000 -0.010 0.000 1.148 63 F CB 0.253 39.248 39.000 -0.008 0.000 1.147 63 F HN 0.305 nan 8.300 nan 0.000 0.550 64 T N 2.780 117.191 114.554 -0.239 0.000 2.909 64 T HA 0.728 5.081 4.350 0.006 0.000 0.299 64 T C -0.620 173.940 174.700 -0.233 0.000 1.073 64 T CA -0.938 61.095 62.100 -0.112 0.000 0.999 64 T CB 1.748 70.599 68.868 -0.027 0.000 1.098 64 T HN 0.662 nan 8.240 nan 0.000 0.477 65 A N 2.545 125.307 122.820 -0.097 0.000 2.838 65 A HA 0.642 4.965 4.320 0.006 0.000 0.337 65 A C 0.558 178.125 177.584 -0.029 0.000 1.383 65 A CA -0.761 51.223 52.037 -0.087 0.000 0.985 65 A CB -0.479 18.503 19.000 -0.030 0.000 1.157 65 A HN 1.251 nan 8.150 nan 0.000 0.497 66 V N 2.460 122.358 119.914 -0.026 0.000 3.178 66 V HA 0.529 4.653 4.120 0.006 0.000 0.306 66 V C 0.636 176.735 176.094 0.010 0.000 1.107 66 V CA 1.402 63.713 62.300 0.019 0.000 1.195 66 V CB 0.772 32.617 31.823 0.036 0.000 0.993 66 V HN 2.486 nan 8.190 nan 0.000 0.493 67 G N 4.708 113.526 108.800 0.030 0.000 3.409 67 G HA2 -0.019 3.945 3.960 0.006 0.000 0.686 67 G HA3 -0.019 3.945 3.960 0.006 0.000 0.686 67 G C -0.929 173.959 174.900 -0.020 0.000 1.017 67 G CA -0.212 44.897 45.100 0.016 0.000 0.854 67 G HN 0.967 nan 8.290 nan 0.000 0.508 68 K N 1.228 121.602 120.400 -0.044 0.000 2.433 68 K HA 0.645 4.969 4.320 0.006 0.000 0.252 68 K C -0.132 176.224 176.600 -0.405 0.000 1.015 68 K CA -0.802 55.339 56.287 -0.243 0.000 0.860 68 K CB 2.257 34.583 32.500 -0.290 0.000 1.359 68 K HN 0.664 nan 8.250 nan 0.000 0.452 69 E N 1.002 120.818 120.200 -0.639 0.000 2.176 69 E HA 0.472 4.826 4.350 0.006 0.000 0.267 69 E C -1.157 175.001 176.600 -0.738 0.000 0.893 69 E CA -0.527 55.584 56.400 -0.482 0.000 0.761 69 E CB 1.177 30.737 29.700 -0.233 0.000 1.133 69 E HN 0.221 nan 8.360 nan 0.000 0.409 70 F N 1.687 121.638 119.950 0.002 0.000 2.565 70 F HA 0.271 4.802 4.527 0.006 0.000 0.313 70 F C 0.426 176.222 175.800 -0.007 0.000 1.091 70 F CA -1.288 56.707 58.000 -0.008 0.000 0.915 70 F CB 1.244 40.237 39.000 -0.011 0.000 1.208 70 F HN 0.382 nan 8.300 nan 0.000 0.453 71 N N 0.569 119.353 118.700 0.141 0.000 2.364 71 N HA 0.053 4.797 4.740 0.006 0.000 0.264 71 N C 1.107 176.628 175.510 0.018 0.000 1.263 71 N CA -0.271 52.811 53.050 0.054 0.000 0.959 71 N CB 0.046 38.503 38.487 -0.051 0.000 1.204 71 N HN 0.724 nan 8.380 nan 0.000 0.550 72 H N -0.925 118.179 119.070 0.057 0.000 2.489 72 H HA -0.050 4.509 4.556 0.006 0.000 0.295 72 H C 0.720 176.067 175.328 0.030 0.000 1.082 72 H CA 1.005 57.077 56.048 0.040 0.000 1.295 72 H CB -0.254 29.524 29.762 0.027 0.000 1.380 72 H HN 0.433 nan 8.280 nan 0.000 0.548 73 L N 1.016 122.010 121.223 -0.381 0.000 2.728 73 L HA 0.189 4.533 4.340 0.006 0.000 0.235 73 L C 0.229 177.037 176.870 -0.105 0.000 1.197 73 L CA 0.232 54.950 54.840 -0.204 0.000 0.992 73 L CB 0.273 42.172 42.059 -0.267 0.000 1.263 73 L HN 0.183 nan 8.230 nan 0.000 0.484 74 E N -0.687 119.475 120.200 -0.063 0.000 3.191 74 E HA 0.004 4.358 4.350 0.006 0.000 0.192 74 E C 0.929 177.455 176.600 -0.123 0.000 0.972 74 E CA -0.129 56.238 56.400 -0.055 0.000 1.266 74 E CB 0.760 30.497 29.700 0.061 0.000 1.076 74 E HN 0.005 nan 8.360 nan 0.000 0.462 75 K N 1.429 121.781 120.400 -0.081 0.000 2.209 75 K HA -0.065 4.259 4.320 0.006 0.000 0.204 75 K C 1.712 178.220 176.600 -0.152 0.000 1.048 75 K CA 1.362 57.596 56.287 -0.089 0.000 0.940 75 K CB 0.132 32.611 32.500 -0.034 0.000 0.729 75 K HN 0.055 nan 8.250 nan 0.000 0.451 76 R N 0.260 120.670 120.500 -0.151 0.000 2.062 76 R HA -0.015 4.329 4.340 0.006 0.000 0.231 76 R C 2.361 178.518 176.300 -0.237 0.000 1.136 76 R CA 1.917 57.925 56.100 -0.154 0.000 0.948 76 R CB -0.602 29.632 30.300 -0.109 0.000 0.845 76 R HN 0.400 nan 8.270 nan 0.000 0.430 77 I N -1.131 119.236 120.570 -0.339 0.000 2.493 77 I HA -0.128 4.046 4.170 0.006 0.000 0.254 77 I C 2.206 177.819 176.117 -0.840 0.000 1.160 77 I CA 1.402 62.407 61.300 -0.492 0.000 1.445 77 I CB -0.521 37.199 38.000 -0.467 0.000 1.086 77 I HN 0.194 nan 8.210 nan 0.000 0.433 78 E N 2.035 121.655 120.200 -0.966 0.000 2.110 78 E HA -0.234 4.120 4.350 0.006 0.000 0.193 78 E C 1.808 178.238 176.600 -0.283 0.000 0.988 78 E CA 1.432 57.393 56.400 -0.732 0.000 0.804 78 E CB 0.040 29.564 29.700 -0.293 0.000 0.745 78 E HN 0.527 nan 8.360 nan 0.000 0.458 79 N N 0.772 119.337 118.700 -0.225 0.000 2.300 79 N HA -0.099 4.644 4.740 0.006 0.000 0.179 79 N C 1.921 177.357 175.510 -0.125 0.000 1.016 79 N CA 0.392 53.365 53.050 -0.129 0.000 0.876 79 N CB -0.244 38.182 38.487 -0.101 0.000 0.979 79 N HN 0.246 nan 8.380 nan 0.000 0.432 80 L N 1.104 122.230 121.223 -0.160 0.000 2.012 80 L HA -0.226 4.118 4.340 0.006 0.000 0.210 80 L C 2.054 178.861 176.870 -0.106 0.000 1.073 80 L CA 1.565 56.328 54.840 -0.128 0.000 0.748 80 L CB -0.340 41.640 42.059 -0.133 0.000 0.891 80 L HN 0.143 nan 8.230 nan 0.000 0.431 81 N N 0.429 119.065 118.700 -0.107 0.000 2.104 81 N HA -0.303 4.441 4.740 0.006 0.000 0.190 81 N C 1.880 177.382 175.510 -0.013 0.000 1.024 81 N CA 1.923 54.967 53.050 -0.010 0.000 0.853 81 N CB -0.182 38.380 38.487 0.124 0.000 1.008 81 N HN 0.234 nan 8.380 nan 0.000 0.424 82 K N 0.579 120.963 120.400 -0.026 0.000 2.097 82 K HA -0.183 4.141 4.320 0.006 0.000 0.206 82 K C 2.005 178.575 176.600 -0.050 0.000 1.049 82 K CA 1.194 57.470 56.287 -0.019 0.000 0.933 82 K CB -0.144 32.346 32.500 -0.017 0.000 0.717 82 K HN 0.161 nan 8.250 nan 0.000 0.442 83 K N 0.447 120.801 120.400 -0.077 0.000 2.057 83 K HA -0.099 4.225 4.320 0.006 0.000 0.206 83 K C 1.914 178.416 176.600 -0.163 0.000 1.050 83 K CA 1.212 57.439 56.287 -0.101 0.000 0.935 83 K CB -0.085 32.356 32.500 -0.098 0.000 0.715 83 K HN 0.087 nan 8.250 nan 0.000 0.439 84 V N 1.359 121.151 119.914 -0.203 0.000 2.626 84 V HA -0.183 3.941 4.120 0.006 0.000 0.252 84 V C 1.120 176.934 176.094 -0.466 0.000 1.067 84 V CA 2.060 64.117 62.300 -0.406 0.000 1.081 84 V CB -0.254 31.372 31.823 -0.329 0.000 0.686 84 V HN 0.376 nan 8.190 nan 0.000 0.468 85 D N -0.037 120.262 120.400 -0.168 0.000 2.123 85 D HA -0.103 4.541 4.640 0.006 0.000 0.200 85 D C 1.844 178.147 176.300 0.005 0.000 0.976 85 D CA 1.401 55.389 54.000 -0.022 0.000 0.831 85 D CB -0.259 40.562 40.800 0.035 0.000 0.974 85 D HN 0.450 nan 8.370 nan 0.000 0.469 86 D N -0.129 120.251 120.400 -0.033 0.000 2.224 86 D HA -0.034 4.610 4.640 0.006 0.000 0.205 86 D C 2.031 178.325 176.300 -0.010 0.000 0.965 86 D CA 0.815 54.813 54.000 -0.005 0.000 0.852 86 D CB -0.330 40.459 40.800 -0.019 0.000 0.947 86 D HN 0.232 nan 8.370 nan 0.000 0.494 87 G N -0.077 108.666 108.800 -0.095 0.000 2.404 87 G HA2 -0.196 3.768 3.960 0.006 0.000 0.214 87 G HA3 -0.196 3.768 3.960 0.006 0.000 0.214 87 G C 1.572 176.509 174.900 0.061 0.000 1.189 87 G CA -0.004 45.039 45.100 -0.095 0.000 0.789 87 G HN 0.267 nan 8.290 nan 0.000 0.533 88 F N 0.017 120.013 119.950 0.077 0.000 2.161 88 F HA -0.079 4.451 4.527 0.005 0.000 0.300 88 F C 2.497 178.445 175.800 0.247 0.000 1.089 88 F CA 0.288 58.387 58.000 0.165 0.000 1.282 88 F CB -0.112 39.037 39.000 0.249 0.000 1.010 88 F HN 0.137 nan 8.300 nan 0.000 0.485 89 L N 0.555 121.986 121.223 0.346 0.000 2.046 89 L HA -0.214 4.129 4.340 0.006 0.000 0.208 89 L C 1.717 178.715 176.870 0.214 0.000 1.077 89 L CA 1.939 56.934 54.840 0.259 0.000 0.747 89 L CB -0.906 41.247 42.059 0.157 0.000 0.896 89 L HN -0.070 nan 8.230 nan 0.000 0.432 90 D N -0.537 119.951 120.400 0.147 0.000 2.149 90 D HA -0.102 4.542 4.640 0.006 0.000 0.201 90 D C 2.352 178.718 176.300 0.110 0.000 0.972 90 D CA 1.518 55.580 54.000 0.103 0.000 0.835 90 D CB -0.001 40.819 40.800 0.034 0.000 0.966 90 D HN 0.423 nan 8.370 nan 0.000 0.476 91 I N -0.508 120.107 120.570 0.076 0.000 2.142 91 I HA -0.229 3.944 4.170 0.006 0.000 0.240 91 I C 2.241 178.345 176.117 -0.023 0.000 1.078 91 I CA 1.040 62.320 61.300 -0.033 0.000 1.343 91 I CB -0.295 37.596 38.000 -0.181 0.000 1.046 91 I HN 0.076 nan 8.210 nan 0.000 0.405 92 W N 0.901 122.271 121.300 0.117 0.000 2.381 92 W HA -0.174 4.489 4.660 0.004 0.000 0.301 92 W C 2.800 179.364 176.519 0.075 0.000 1.205 92 W CA 1.214 58.605 57.345 0.077 0.000 1.285 92 W CB -0.696 28.796 29.460 0.053 0.000 1.133 92 W HN 0.006 nan 8.180 nan 0.000 0.521 93 T N -0.459 114.283 114.554 0.314 0.000 2.674 93 T HA -0.320 4.034 4.350 0.006 0.000 0.265 93 T C 1.350 176.160 174.700 0.184 0.000 1.039 93 T CA 1.731 63.958 62.100 0.212 0.000 1.150 93 T CB -0.865 68.107 68.868 0.174 0.000 0.864 93 T HN 0.150 nan 8.240 nan 0.000 0.427 94 Y N 2.539 122.878 120.300 0.066 0.000 2.145 94 Y HA -0.179 4.370 4.550 -0.001 0.000 0.286 94 Y C 2.259 178.176 175.900 0.028 0.000 1.145 94 Y CA 1.427 59.546 58.100 0.032 0.000 1.148 94 Y CB -0.466 37.998 38.460 0.006 0.000 0.981 94 Y HN 0.126 nan 8.280 nan 0.000 0.507 95 N N 0.254 119.012 118.700 0.097 0.000 2.120 95 N HA -0.164 4.580 4.740 0.006 0.000 0.188 95 N C 1.967 177.485 175.510 0.013 0.000 1.024 95 N CA 1.593 54.649 53.050 0.010 0.000 0.852 95 N CB -0.873 37.612 38.487 -0.003 0.000 1.003 95 N HN 0.494 nan 8.380 nan 0.000 0.424 96 A N 1.422 124.303 122.820 0.102 0.000 1.902 96 A HA -0.130 4.194 4.320 0.006 0.000 0.217 96 A C 2.048 179.638 177.584 0.009 0.000 1.181 96 A CA 1.251 53.342 52.037 0.091 0.000 0.623 96 A CB -0.359 18.723 19.000 0.136 0.000 0.818 96 A HN 0.157 nan 8.150 nan 0.000 0.443 97 E N -0.093 120.090 120.200 -0.027 0.000 2.051 97 E HA -0.145 4.209 4.350 0.006 0.000 0.192 97 E C 2.059 178.586 176.600 -0.123 0.000 0.991 97 E CA 0.826 57.184 56.400 -0.069 0.000 0.799 97 E CB -0.396 29.256 29.700 -0.080 0.000 0.748 97 E HN 0.464 nan 8.360 nan 0.000 0.449 98 L N 0.588 121.679 121.223 -0.220 0.000 2.093 98 L HA -0.144 4.200 4.340 0.006 0.000 0.208 98 L C 2.592 179.395 176.870 -0.113 0.000 1.085 98 L CA 0.836 55.542 54.840 -0.222 0.000 0.755 98 L CB -0.902 40.942 42.059 -0.359 0.000 0.904 98 L HN 0.182 nan 8.230 nan 0.000 0.435 99 L N -0.413 120.765 121.223 -0.075 0.000 2.012 99 L HA -0.188 4.156 4.340 0.006 0.000 0.210 99 L C 2.477 179.331 176.870 -0.026 0.000 1.073 99 L CA 1.632 56.453 54.840 -0.032 0.000 0.748 99 L CB -0.571 41.491 42.059 0.004 0.000 0.891 99 L HN -0.063 nan 8.230 nan 0.000 0.431 100 V N -0.359 119.539 119.914 -0.026 0.000 2.261 100 V HA -0.315 3.808 4.120 0.006 0.000 0.246 100 V C 2.572 178.650 176.094 -0.027 0.000 1.047 100 V CA 2.038 64.326 62.300 -0.020 0.000 1.015 100 V CB -0.568 31.246 31.823 -0.016 0.000 0.642 100 V HN 0.440 nan 8.190 nan 0.000 0.446 101 L N -0.984 120.215 121.223 -0.039 0.000 1.990 101 L HA -0.237 4.107 4.340 0.006 0.000 0.213 101 L C 2.517 179.368 176.870 -0.032 0.000 1.072 101 L CA 1.400 56.217 54.840 -0.038 0.000 0.755 101 L CB -0.771 41.256 42.059 -0.054 0.000 0.889 101 L HN 0.293 nan 8.230 nan 0.000 0.432 102 L N -0.301 120.900 121.223 -0.037 0.000 2.012 102 L HA -0.214 4.130 4.340 0.006 0.000 0.210 102 L C 2.725 179.585 176.870 -0.017 0.000 1.073 102 L CA 1.718 56.542 54.840 -0.026 0.000 0.748 102 L CB -0.919 41.122 42.059 -0.029 0.000 0.891 102 L HN 0.234 nan 8.230 nan 0.000 0.431 103 E N -0.639 119.550 120.200 -0.018 0.000 2.106 103 E HA -0.143 4.211 4.350 0.006 0.000 0.192 103 E C 2.014 178.607 176.600 -0.012 0.000 0.984 103 E CA 0.669 57.060 56.400 -0.016 0.000 0.806 103 E CB -0.398 29.291 29.700 -0.018 0.000 0.750 103 E HN 0.470 nan 8.360 nan 0.000 0.458 104 N N 1.163 119.857 118.700 -0.011 0.000 2.120 104 N HA -0.181 4.563 4.740 0.006 0.000 0.188 104 N C 1.777 177.290 175.510 0.005 0.000 1.024 104 N CA 1.152 54.199 53.050 -0.005 0.000 0.852 104 N CB -0.287 38.194 38.487 -0.010 0.000 1.003 104 N HN 0.162 nan 8.380 nan 0.000 0.424 105 E N 1.349 121.550 120.200 0.001 0.000 2.077 105 E HA -0.069 4.285 4.350 0.006 0.000 0.193 105 E C 1.792 178.409 176.600 0.029 0.000 0.989 105 E CA 1.246 57.651 56.400 0.009 0.000 0.800 105 E CB 0.002 29.701 29.700 -0.001 0.000 0.746 105 E HN 0.282 nan 8.360 nan 0.000 0.452 106 R N -0.704 119.811 120.500 0.025 0.000 2.090 106 R HA -0.021 4.323 4.340 0.006 0.000 0.228 106 R C 2.365 178.701 176.300 0.060 0.000 1.110 106 R CA 1.612 57.738 56.100 0.044 0.000 0.973 106 R CB -0.403 29.909 30.300 0.020 0.000 0.869 106 R HN 0.197 nan 8.270 nan 0.000 0.440 107 T N 1.791 116.361 114.554 0.027 0.000 2.777 107 T HA -0.054 4.300 4.350 0.006 0.000 0.266 107 T C 1.916 176.688 174.700 0.120 0.000 1.040 107 T CA 0.962 63.074 62.100 0.020 0.000 1.141 107 T CB -0.092 68.780 68.868 0.007 0.000 0.868 107 T HN 0.122 nan 8.240 nan 0.000 0.444 108 L N 0.851 122.141 121.223 0.113 0.000 2.056 108 L HA -0.095 4.249 4.340 0.006 0.000 0.207 108 L C 2.423 179.372 176.870 0.132 0.000 1.078 108 L CA 1.158 56.073 54.840 0.124 0.000 0.749 108 L CB -0.613 41.476 42.059 0.051 0.000 0.901 108 L HN 0.153 nan 8.230 nan 0.000 0.433 109 D N -0.840 119.642 120.400 0.136 0.000 2.178 109 D HA -0.218 4.426 4.640 0.006 0.000 0.201 109 D C 1.857 178.275 176.300 0.196 0.000 0.980 109 D CA 1.072 55.201 54.000 0.214 0.000 0.842 109 D CB -0.120 40.808 40.800 0.213 0.000 0.948 109 D HN 0.329 nan 8.370 nan 0.000 0.472 110 Y N 1.195 121.485 120.300 -0.017 0.000 2.163 110 Y HA -0.236 4.317 4.550 0.006 0.000 0.288 110 Y C 2.409 178.179 175.900 -0.218 0.000 1.136 110 Y CA 1.744 59.754 58.100 -0.150 0.000 1.147 110 Y CB -0.216 38.110 38.460 -0.222 0.000 0.987 110 Y HN 0.086 nan 8.280 nan 0.000 0.509 111 H N -0.667 118.394 119.070 -0.015 0.000 2.326 111 H HA -0.149 4.410 4.556 0.006 0.000 0.301 111 H C 1.884 177.102 175.328 -0.184 0.000 1.081 111 H CA 1.716 57.723 56.048 -0.069 0.000 1.334 111 H CB -0.607 29.149 29.762 -0.009 0.000 1.385 111 H HN 0.418 nan 8.280 nan 0.000 0.504 112 D N 0.353 120.750 120.400 -0.005 0.000 2.133 112 D HA -0.152 4.492 4.640 0.006 0.000 0.195 112 D C 2.441 178.574 176.300 -0.278 0.000 0.997 112 D CA 1.504 55.465 54.000 -0.065 0.000 0.840 112 D CB -0.128 40.725 40.800 0.088 0.000 0.947 112 D HN 0.184 nan 8.370 nan 0.000 0.452 113 S N -0.548 114.806 115.700 -0.576 0.000 2.356 113 S HA -0.160 4.313 4.470 0.006 0.000 0.223 113 S C 1.805 175.967 174.600 -0.730 0.000 1.032 113 S CA 1.370 58.875 58.200 -1.158 0.000 1.005 113 S CB -0.351 62.036 63.200 -1.356 0.000 0.867 113 S HN 0.251 nan 8.310 nan 0.000 0.449 114 N N 1.181 119.454 118.700 -0.711 0.000 2.149 114 N HA -0.065 4.679 4.740 0.006 0.000 0.188 114 N C 1.796 176.931 175.510 -0.625 0.000 1.019 114 N CA 1.364 53.967 53.050 -0.745 0.000 0.857 114 N CB -0.926 36.901 38.487 -1.100 0.000 0.997 114 N HN 0.311 nan 8.380 nan 0.000 0.426 115 V N 1.504 121.110 119.914 -0.512 0.000 2.237 115 V HA -0.248 3.876 4.120 0.006 0.000 0.245 115 V C 2.445 178.470 176.094 -0.114 0.000 1.046 115 V CA 1.734 63.873 62.300 -0.268 0.000 1.007 115 V CB -0.550 31.169 31.823 -0.174 0.000 0.638 115 V HN 0.273 nan 8.190 nan 0.000 0.445 116 K N 0.889 121.216 120.400 -0.120 0.000 2.089 116 K HA -0.244 4.080 4.320 0.006 0.000 0.210 116 K C 1.830 178.472 176.600 0.069 0.000 1.048 116 K CA 2.215 58.526 56.287 0.040 0.000 0.926 116 K CB -0.413 32.092 32.500 0.009 0.000 0.714 116 K HN 0.451 nan 8.250 nan 0.000 0.448 117 N N 0.203 118.847 118.700 -0.093 0.000 2.188 117 N HA -0.126 4.618 4.740 0.006 0.000 0.184 117 N C 1.523 177.030 175.510 -0.006 0.000 1.018 117 N CA 1.032 54.041 53.050 -0.068 0.000 0.858 117 N CB -0.324 38.061 38.487 -0.171 0.000 0.989 117 N HN 0.128 nan 8.380 nan 0.000 0.426 118 L N 0.094 121.299 121.223 -0.030 0.000 2.046 118 L HA -0.122 4.222 4.340 0.006 0.000 0.208 118 L C 2.098 179.057 176.870 0.148 0.000 1.077 118 L CA 1.415 56.272 54.840 0.030 0.000 0.747 118 L CB -0.941 41.090 42.059 -0.046 0.000 0.896 118 L HN 0.192 nan 8.230 nan 0.000 0.432 119 Y N 0.100 120.457 120.300 0.094 0.000 2.114 119 Y HA -0.249 4.306 4.550 0.007 0.000 0.284 119 Y C 2.515 178.525 175.900 0.184 0.000 1.143 119 Y CA 1.990 60.216 58.100 0.210 0.000 1.135 119 Y CB -0.015 38.594 38.460 0.248 0.000 0.980 119 Y HN 0.206 nan 8.280 nan 0.000 0.499 120 E N 0.632 120.986 120.200 0.255 0.000 2.077 120 E HA -0.249 4.104 4.350 0.006 0.000 0.193 120 E C 2.154 178.749 176.600 -0.008 0.000 0.989 120 E CA 1.382 57.855 56.400 0.121 0.000 0.800 120 E CB -0.321 29.464 29.700 0.141 0.000 0.746 120 E HN 0.502 nan 8.360 nan 0.000 0.452 121 K N 0.729 121.130 120.400 0.001 0.000 2.147 121 K HA -0.108 4.216 4.320 0.006 0.000 0.205 121 K C 2.066 178.608 176.600 -0.097 0.000 1.049 121 K CA 0.948 57.218 56.287 -0.028 0.000 0.936 121 K CB 0.145 32.650 32.500 0.009 0.000 0.722 121 K HN -0.071 nan 8.250 nan 0.000 0.446 122 V N 1.025 120.854 119.914 -0.141 0.000 2.379 122 V HA -0.149 3.975 4.120 0.006 0.000 0.245 122 V C 2.524 178.294 176.094 -0.539 0.000 1.044 122 V CA 1.583 63.691 62.300 -0.320 0.000 1.036 122 V CB -0.465 31.160 31.823 -0.330 0.000 0.664 122 V HN 0.370 nan 8.190 nan 0.000 0.453 123 R N 0.899 121.111 120.500 -0.480 0.000 2.075 123 R HA -0.118 4.226 4.340 0.006 0.000 0.232 123 R C 2.132 178.299 176.300 -0.221 0.000 1.126 123 R CA 1.788 57.661 56.100 -0.379 0.000 0.963 123 R CB -0.301 29.925 30.300 -0.123 0.000 0.858 123 R HN 0.631 nan 8.270 nan 0.000 0.435 124 S N -0.469 115.139 115.700 -0.154 0.000 2.803 124 S HA -0.011 4.463 4.470 0.006 0.000 0.228 124 S C 1.269 175.783 174.600 -0.145 0.000 0.953 124 S CA 0.098 58.234 58.200 -0.107 0.000 0.983 124 S CB 0.576 63.741 63.200 -0.057 0.000 0.784 124 S HN 0.441 nan 8.310 nan 0.000 0.498 125 Q N 0.238 119.898 119.800 -0.232 0.000 2.577 125 Q HA 0.352 4.695 4.340 0.006 0.000 0.242 125 Q C -0.354 175.396 176.000 -0.416 0.000 0.818 125 Q CA -0.062 55.576 55.803 -0.275 0.000 0.962 125 Q CB 0.310 28.884 28.738 -0.273 0.000 1.272 125 Q HN 0.624 nan 8.270 nan 0.000 0.593 126 L N 2.201 123.115 121.223 -0.515 0.000 2.281 126 L HA 0.346 4.690 4.340 0.006 0.000 0.285 126 L C 0.094 176.855 176.870 -0.183 0.000 1.074 126 L CA -0.310 54.297 54.840 -0.388 0.000 0.817 126 L CB 1.064 42.827 42.059 -0.494 0.000 1.168 126 L HN 0.067 nan 8.230 nan 0.000 0.434 127 K N 1.404 121.801 120.400 -0.006 0.000 2.344 127 K HA 0.207 4.531 4.320 0.006 0.000 0.229 127 K C 1.275 177.950 176.600 0.126 0.000 1.112 127 K CA -0.072 56.240 56.287 0.042 0.000 0.850 127 K CB 0.110 32.634 32.500 0.040 0.000 1.311 127 K HN 0.382 nan 8.250 nan 0.000 0.448 128 N N 1.205 120.036 118.700 0.217 0.000 2.395 128 N HA 0.012 4.755 4.740 0.006 0.000 0.175 128 N C 0.737 176.454 175.510 0.345 0.000 1.029 128 N CA 0.646 53.847 53.050 0.251 0.000 0.897 128 N CB -0.084 38.532 38.487 0.216 0.000 0.991 128 N HN 0.247 nan 8.380 nan 0.000 0.441 129 N N 0.499 119.389 118.700 0.318 0.000 2.609 129 N HA 0.064 4.808 4.740 0.006 0.000 0.190 129 N C 0.210 175.888 175.510 0.280 0.000 1.157 129 N CA 0.030 53.288 53.050 0.347 0.000 0.918 129 N CB 0.304 38.984 38.487 0.321 0.000 0.978 129 N HN 0.148 nan 8.380 nan 0.000 0.448 130 A N 0.885 123.750 122.820 0.075 0.000 2.566 130 A HA 0.477 4.801 4.320 0.006 0.000 0.290 130 A C -1.548 175.905 177.584 -0.218 0.000 1.071 130 A CA -0.962 50.885 52.037 -0.317 0.000 0.658 130 A CB 1.229 19.982 19.000 -0.411 0.000 1.285 130 A HN 0.162 nan 8.150 nan 0.000 0.427 131 K N 0.628 120.845 120.400 -0.304 0.000 2.375 131 K HA 0.705 5.029 4.320 0.006 0.000 0.249 131 K C -0.912 175.663 176.600 -0.042 0.000 0.942 131 K CA -0.613 55.631 56.287 -0.071 0.000 0.806 131 K CB 2.116 34.601 32.500 -0.025 0.000 1.227 131 K HN 0.608 nan 8.250 nan 0.000 0.430 132 E N 2.127 122.295 120.200 -0.052 0.000 2.338 132 E HA 0.072 4.426 4.350 0.006 0.000 0.272 132 E C 0.479 176.981 176.600 -0.164 0.000 1.029 132 E CA -0.496 55.760 56.400 -0.240 0.000 0.872 132 E CB 0.801 30.385 29.700 -0.195 0.000 1.015 132 E HN 0.476 nan 8.360 nan 0.000 0.417 133 I N 1.250 121.701 120.570 -0.197 0.000 2.867 133 I HA 0.046 4.220 4.170 0.006 0.000 0.265 133 I C 1.556 177.623 176.117 -0.084 0.000 1.162 133 I CA 1.131 62.373 61.300 -0.095 0.000 1.471 133 I CB -0.611 37.355 38.000 -0.056 0.000 1.123 133 I HN 0.886 nan 8.210 nan 0.000 0.440 134 G N 2.019 110.741 108.800 -0.131 0.000 2.231 134 G HA2 -0.263 3.701 3.960 0.006 0.000 0.206 134 G HA3 -0.263 3.701 3.960 0.006 0.000 0.206 134 G C 0.608 175.475 174.900 -0.056 0.000 0.996 134 G CA 0.414 45.439 45.100 -0.125 0.000 0.645 134 G HN 0.463 nan 8.290 nan 0.000 0.498 135 N N 0.814 119.511 118.700 -0.004 0.000 2.322 135 N HA 0.427 5.171 4.740 0.006 0.000 0.194 135 N C 1.571 177.172 175.510 0.152 0.000 1.126 135 N CA 0.988 54.090 53.050 0.085 0.000 0.845 135 N CB 0.139 38.678 38.487 0.087 0.000 0.976 135 N HN 1.660 nan 8.380 nan 0.000 0.475 136 G N -1.150 107.713 108.800 0.105 0.000 2.132 136 G HA2 -0.233 3.731 3.960 0.006 0.000 0.234 136 G HA3 -0.233 3.731 3.960 0.006 0.000 0.234 136 G C -0.350 174.712 174.900 0.270 0.000 0.989 136 G CA 0.123 45.364 45.100 0.234 0.000 0.676 136 G HN 0.501 nan 8.290 nan 0.000 0.522 137 C N -0.528 118.801 119.300 0.049 0.000 2.712 137 C HA 0.841 5.305 4.460 0.006 0.000 0.308 137 C C -0.089 174.779 174.990 -0.203 0.000 1.201 137 C CA -1.243 57.819 59.018 0.073 0.000 1.554 137 C CB 1.148 29.000 27.740 0.186 0.000 2.117 137 C HN 0.292 nan 8.230 nan 0.000 0.480 138 F N 1.050 120.982 119.950 -0.031 0.000 2.483 138 F HA 0.602 5.133 4.527 0.007 0.000 0.329 138 F C 0.362 176.002 175.800 -0.267 0.000 1.064 138 F CA -0.643 57.233 58.000 -0.208 0.000 0.986 138 F CB 0.970 39.736 39.000 -0.391 0.000 1.218 138 F HN 0.564 nan 8.300 nan 0.000 0.484 139 E N 1.513 121.623 120.200 -0.150 0.000 2.191 139 E HA 0.385 4.739 4.350 0.006 0.000 0.263 139 E C -1.582 174.804 176.600 -0.358 0.000 0.881 139 E CA -0.577 55.713 56.400 -0.184 0.000 0.757 139 E CB 0.852 30.488 29.700 -0.105 0.000 1.147 139 E HN 0.400 nan 8.360 nan 0.000 0.414 140 F N 3.269 123.160 119.950 -0.098 0.000 2.443 140 F HA 0.138 4.668 4.527 0.007 0.000 0.353 140 F C 0.709 176.450 175.800 -0.100 0.000 1.101 140 F CA 0.065 58.008 58.000 -0.095 0.000 1.226 140 F CB 0.531 39.513 39.000 -0.030 0.000 1.140 140 F HN 0.647 nan 8.300 nan 0.000 0.557 141 Y N -0.324 120.152 120.300 0.293 0.000 2.517 141 Y HA -0.021 4.533 4.550 0.007 0.000 0.281 141 Y C 0.631 176.611 175.900 0.133 0.000 1.125 141 Y CA -0.214 57.996 58.100 0.183 0.000 1.283 141 Y CB 0.042 38.628 38.460 0.211 0.000 1.042 141 Y HN 0.546 nan 8.280 nan 0.000 0.547 142 H N -0.528 118.684 119.070 0.237 0.000 2.539 142 H HA 0.315 4.875 4.556 0.006 0.000 0.332 142 H C -0.536 174.803 175.328 0.019 0.000 1.031 142 H CA -1.225 54.874 56.048 0.086 0.000 1.206 142 H CB 0.718 30.529 29.762 0.081 0.000 1.446 142 H HN -0.284 nan 8.280 nan 0.000 0.496 143 K N 4.171 124.383 120.400 -0.314 0.000 2.404 143 K HA -0.072 4.252 4.320 0.006 0.000 0.271 143 K C -0.640 175.544 176.600 -0.694 0.000 1.130 143 K CA 0.224 56.285 56.287 -0.375 0.000 1.181 143 K CB -0.353 32.026 32.500 -0.202 0.000 0.840 143 K HN 0.622 nan 8.250 nan 0.000 0.483 144 c N 6.484 124.662 118.600 -0.703 0.000 2.301 144 c HA 0.157 4.730 4.570 0.006 0.000 0.313 144 c C 0.302 174.125 174.090 -0.445 0.000 1.121 144 c CA -0.974 54.897 56.329 -0.763 0.000 1.507 144 c CB -0.989 40.708 42.510 -1.354 0.000 1.975 144 c HN 0.823 nan 8.230 nan 0.000 0.425 145 D N 3.193 123.415 120.400 -0.297 0.000 2.376 145 D HA 0.016 4.660 4.640 0.006 0.000 0.268 145 D C 1.001 177.188 176.300 -0.189 0.000 1.252 145 D CA -0.351 53.531 54.000 -0.196 0.000 1.041 145 D CB 0.208 40.922 40.800 -0.144 0.000 1.109 145 D HN 0.620 nan 8.370 nan 0.000 0.552 146 N N -1.221 117.383 118.700 -0.159 0.000 2.120 146 N HA -0.151 4.593 4.740 0.006 0.000 0.188 146 N C 1.615 177.028 175.510 -0.162 0.000 1.024 146 N CA 1.760 54.698 53.050 -0.187 0.000 0.852 146 N CB -0.175 38.212 38.487 -0.167 0.000 1.003 146 N HN 0.646 nan 8.380 nan 0.000 0.424 147 T N -2.369 112.109 114.554 -0.126 0.000 3.113 147 T HA 0.005 4.359 4.350 0.006 0.000 0.256 147 T C 2.094 176.735 174.700 -0.098 0.000 1.131 147 T CA 0.126 62.165 62.100 -0.101 0.000 1.074 147 T CB -0.435 68.385 68.868 -0.081 0.000 0.944 147 T HN 0.314 nan 8.240 nan 0.000 0.516 148 c N 1.268 119.795 118.600 -0.121 0.000 2.522 148 c HA 0.220 4.793 4.570 0.006 0.000 0.280 148 c C 2.608 176.650 174.090 -0.079 0.000 1.303 148 c CA 0.117 56.382 56.329 -0.108 0.000 1.709 148 c CB -1.122 41.278 42.510 -0.184 0.000 2.071 148 c HN 0.481 nan 8.230 nan 0.000 0.492 149 M N 0.797 120.311 119.600 -0.144 0.000 2.260 149 M HA -0.126 4.357 4.480 0.006 0.000 0.261 149 M C 1.774 178.010 176.300 -0.107 0.000 1.066 149 M CA 1.623 56.851 55.300 -0.120 0.000 1.082 149 M CB -1.412 31.084 32.600 -0.173 0.000 1.388 149 M HN 0.491 nan 8.290 nan 0.000 0.419 150 E N 0.239 120.381 120.200 -0.098 0.000 2.076 150 E HA -0.074 4.280 4.350 0.006 0.000 0.190 150 E C 2.025 178.604 176.600 -0.035 0.000 0.979 150 E CA 1.486 57.836 56.400 -0.083 0.000 0.807 150 E CB -0.081 29.575 29.700 -0.074 0.000 0.761 150 E HN 0.559 nan 8.360 nan 0.000 0.454 151 S N -0.467 115.233 115.700 0.001 0.000 2.420 151 S HA -0.171 4.303 4.470 0.006 0.000 0.237 151 S C 1.981 176.668 174.600 0.144 0.000 1.023 151 S CA 1.326 59.556 58.200 0.051 0.000 0.991 151 S CB -0.534 62.667 63.200 0.001 0.000 0.792 151 S HN 0.086 nan 8.310 nan 0.000 0.488 152 V N 1.775 121.770 119.914 0.136 0.000 2.346 152 V HA -0.051 4.073 4.120 0.006 0.000 0.244 152 V C 2.674 178.739 176.094 -0.048 0.000 1.037 152 V CA 1.643 63.981 62.300 0.064 0.000 1.029 152 V CB -0.680 31.150 31.823 0.012 0.000 0.663 152 V HN 0.431 nan 8.190 nan 0.000 0.454 153 K N 0.828 121.139 120.400 -0.149 0.000 1.985 153 K HA -0.133 4.190 4.320 0.006 0.000 0.210 153 K C 1.662 178.264 176.600 0.005 0.000 1.047 153 K CA 1.744 57.933 56.287 -0.162 0.000 0.932 153 K CB -0.377 31.981 32.500 -0.236 0.000 0.716 153 K HN 0.362 nan 8.250 nan 0.000 0.439 154 N N 0.159 118.861 118.700 0.003 0.000 2.627 154 N HA -0.015 4.729 4.740 0.006 0.000 0.196 154 N C 0.777 176.309 175.510 0.037 0.000 1.268 154 N CA 0.933 54.000 53.050 0.027 0.000 0.904 154 N CB 0.053 38.549 38.487 0.015 0.000 1.016 154 N HN 0.465 nan 8.380 nan 0.000 0.448 155 G N 0.025 108.851 108.800 0.043 0.000 2.205 155 G HA2 -0.333 3.631 3.960 0.006 0.000 0.269 155 G HA3 -0.333 3.631 3.960 0.006 0.000 0.269 155 G C 0.372 175.308 174.900 0.060 0.000 0.977 155 G CA 1.195 46.323 45.100 0.048 0.000 0.652 155 G HN 0.506 nan 8.290 nan 0.000 0.539 156 T N -1.719 112.872 114.554 0.061 0.000 3.400 156 T HA 0.560 4.914 4.350 0.006 0.000 0.364 156 T C -0.282 174.466 174.700 0.081 0.000 1.636 156 T CA -0.714 61.418 62.100 0.054 0.000 1.211 156 T CB 0.766 69.647 68.868 0.021 0.000 1.180 156 T HN 0.455 nan 8.240 nan 0.000 0.730 157 Y N 2.512 122.803 120.300 -0.015 0.000 2.419 157 Y HA 0.533 5.087 4.550 0.007 0.000 0.328 157 Y C -0.768 175.137 175.900 0.008 0.000 1.162 157 Y CA -0.664 57.435 58.100 -0.000 0.000 1.174 157 Y CB 1.328 39.788 38.460 -0.000 0.000 1.228 157 Y HN 0.652 nan 8.280 nan 0.000 0.473 158 D N 1.719 121.769 120.400 -0.582 0.000 2.645 158 D HA 0.178 4.822 4.640 0.006 0.000 0.228 158 D C -1.784 174.377 176.300 -0.232 0.000 1.148 158 D CA -0.444 53.394 54.000 -0.270 0.000 0.860 158 D CB 0.920 41.559 40.800 -0.268 0.000 1.548 158 D HN 0.577 nan 8.370 nan 0.000 0.460 159 Y N 0.419 120.608 120.300 -0.185 0.000 2.921 159 Y HA 0.330 4.883 4.550 0.006 0.000 0.346 159 Y C -1.958 173.864 175.900 -0.130 0.000 1.182 159 Y CA -2.058 55.963 58.100 -0.131 0.000 1.319 159 Y CB 0.822 39.274 38.460 -0.013 0.000 1.403 159 Y HN 0.134 nan 8.280 nan 0.000 0.554 160 P HA 0.094 nan 4.420 nan 0.000 0.273 160 P C -0.863 176.191 177.300 -0.410 0.000 1.428 160 P CA -0.130 62.827 63.100 -0.239 0.000 0.995 160 P CB 0.326 31.926 31.700 -0.165 0.000 1.286 161 K N 1.823 121.975 120.400 -0.414 0.000 2.354 161 K HA 0.366 4.690 4.320 0.006 0.000 0.238 161 K C 0.021 176.563 176.600 -0.097 0.000 1.068 161 K CA -0.918 55.145 56.287 -0.374 0.000 0.925 161 K CB 0.188 32.302 32.500 -0.643 0.000 1.286 161 K HN 0.023 nan 8.250 nan 0.000 0.500 162 Y N 0.000 120.247 120.300 -0.089 0.000 2.660 162 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 162 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 162 Y CB 0.000 38.438 38.460 -0.037 0.000 1.050 162 Y HN 0.000 nan 8.280 nan 0.000 0.758