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 3h5j_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAFHTHSGIG VPLRRSNVDT DQIIPAVFLK RVTRTGFEDG LFAGWRSDPA DATA SEQUENCE FVLNLSPFDR GSVLVAGPDF GTGSSREHAV WALMDYGFRV VISSRFGDIF DATA SEQUENCE RGNAGKAGLL AAEVAQDDVE LLWKLIEQSP GLEITANLQD RIITAATVVL DATA SEQUENCE PFKIDDHSAW RLLEGLD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.615 176.600 0.025 0.000 1.382 2 E CA 0.000 56.403 56.400 0.005 0.000 0.976 2 E CB 0.000 29.704 29.700 0.007 0.000 0.812 3 A N 3.613 126.449 122.820 0.027 0.000 2.511 3 A HA 0.379 8.019 4.320 5.533 0.000 0.242 3 A C -0.343 177.315 177.584 0.124 0.000 1.069 3 A CA 0.011 52.086 52.037 0.063 0.000 0.763 3 A CB -0.074 18.954 19.000 0.046 0.000 1.001 3 A HN 0.544 nan 8.150 nan 0.000 0.498 4 F N 3.214 123.187 119.950 0.039 0.000 2.424 4 F HA 0.307 8.152 4.527 5.530 0.000 0.356 4 F C 1.225 177.114 175.800 0.149 0.000 1.110 4 F CA 0.288 58.335 58.000 0.078 0.000 1.161 4 F CB 0.626 39.656 39.000 0.051 0.000 1.115 4 F HN 0.889 nan 8.300 nan 0.000 0.507 5 H N 2.725 121.811 119.070 0.027 0.000 2.274 5 H HA 0.225 8.100 4.556 5.531 0.000 0.271 5 H C -0.429 174.977 175.328 0.129 0.000 0.945 5 H CA 0.613 56.741 56.048 0.133 0.000 1.200 5 H CB 0.866 30.656 29.762 0.047 0.000 1.456 5 H HN 0.533 nan 8.280 nan 0.000 0.536 6 T N -1.144 113.176 114.554 -0.391 0.000 2.916 6 T HA 0.376 8.047 4.350 5.533 0.000 0.305 6 T C -1.461 173.005 174.700 -0.390 0.000 1.119 6 T CA -0.873 61.014 62.100 -0.355 0.000 1.008 6 T CB 2.633 71.248 68.868 -0.422 0.000 1.129 6 T HN 0.456 nan 8.240 nan 0.000 0.480 7 H N 0.192 119.089 119.070 -0.290 0.000 2.667 7 H HA 0.691 8.567 4.556 5.533 0.000 0.353 7 H C -1.266 174.037 175.328 -0.041 0.000 1.072 7 H CA -0.310 55.617 56.048 -0.201 0.000 1.214 7 H CB 1.797 31.483 29.762 -0.127 0.000 1.600 7 H HN 0.690 nan 8.280 nan 0.000 0.527 8 S N 2.980 118.322 115.700 -0.596 0.000 2.502 8 S HA 0.791 8.581 4.470 5.533 0.000 0.304 8 S C -0.373 173.934 174.600 -0.489 0.000 1.097 8 S CA -0.106 57.887 58.200 -0.345 0.000 1.045 8 S CB 1.588 64.671 63.200 -0.196 0.000 1.019 8 S HN 0.976 nan 8.310 nan 0.000 0.481 9 G N 1.196 109.909 108.800 -0.144 0.000 2.550 9 G HA2 0.511 7.791 3.960 5.533 0.000 0.293 9 G HA3 0.511 7.791 3.960 5.533 0.000 0.293 9 G C -1.313 173.644 174.900 0.095 0.000 1.402 9 G CA -0.923 44.169 45.100 -0.015 0.000 0.784 9 G HN 0.651 nan 8.290 nan 0.000 0.482 10 I N 1.517 122.153 120.570 0.111 0.000 2.668 10 I HA 0.267 7.757 4.170 5.533 0.000 0.285 10 I C 1.435 177.691 176.117 0.231 0.000 1.168 10 I CA 0.495 61.888 61.300 0.155 0.000 1.424 10 I CB 0.524 38.613 38.000 0.148 0.000 1.377 10 I HN 0.498 nan 8.210 nan 0.000 0.560 11 G N 5.771 114.715 108.800 0.240 0.000 2.415 11 G HA2 0.490 7.770 3.960 5.533 0.000 0.269 11 G HA3 0.490 7.770 3.960 5.533 0.000 0.269 11 G C -0.643 174.415 174.900 0.263 0.000 1.209 11 G CA -0.326 44.919 45.100 0.241 0.000 0.835 11 G HN 0.403 nan 8.290 nan 0.000 0.534 12 V N 4.534 124.543 119.914 0.159 0.000 2.407 12 V HA 0.378 7.818 4.120 5.533 0.000 0.291 12 V C -2.122 173.867 176.094 -0.175 0.000 1.018 12 V CA -1.553 60.688 62.300 -0.099 0.000 0.842 12 V CB 2.248 34.141 31.823 0.117 0.000 0.996 12 V HN 0.700 nan 8.190 nan 0.000 0.426 13 P HA 0.330 nan 4.420 nan 0.000 0.292 13 P C -0.932 176.156 177.300 -0.354 0.000 1.326 13 P CA -0.395 62.597 63.100 -0.180 0.000 0.787 13 P CB 1.706 33.274 31.700 -0.220 0.000 0.903 14 L N 5.295 126.401 121.223 -0.195 0.000 2.337 14 L HA 0.392 8.052 4.340 5.533 0.000 0.269 14 L C 0.422 177.119 176.870 -0.289 0.000 1.018 14 L CA -0.430 54.246 54.840 -0.273 0.000 0.876 14 L CB 0.712 42.670 42.059 -0.168 0.000 1.236 14 L HN 0.163 nan 8.230 nan 0.000 0.436 15 R N 4.699 124.820 120.500 -0.632 0.000 4.164 15 R HA 0.342 8.002 4.340 5.533 0.000 0.195 15 R C -0.652 175.433 176.300 -0.359 0.000 1.712 15 R CA -0.228 55.390 56.100 -0.803 0.000 1.457 15 R CB -0.164 29.535 30.300 -1.002 0.000 1.387 15 R HN 0.387 nan 8.270 nan 0.000 0.785 16 R N 0.030 120.450 120.500 -0.133 0.000 2.621 16 R HA 0.364 8.025 4.340 5.533 0.000 0.284 16 R C -0.674 175.679 176.300 0.088 0.000 0.998 16 R CA -0.657 55.407 56.100 -0.060 0.000 0.895 16 R CB 2.238 32.476 30.300 -0.103 0.000 1.195 16 R HN 0.131 nan 8.270 nan 0.000 0.450 17 S N 0.947 116.685 115.700 0.065 0.000 2.651 17 S HA 0.251 8.041 4.470 5.533 0.000 0.291 17 S C 0.008 174.647 174.600 0.064 0.000 1.141 17 S CA -0.784 57.464 58.200 0.080 0.000 1.027 17 S CB 0.860 64.091 63.200 0.051 0.000 1.043 17 S HN 0.673 nan 8.310 nan 0.000 0.530 18 N N -0.592 118.130 118.700 0.037 0.000 2.716 18 N HA -0.143 7.917 4.740 5.533 0.000 0.250 18 N C -0.747 174.754 175.510 -0.014 0.000 1.033 18 N CA 0.157 53.206 53.050 -0.003 0.000 0.727 18 N CB -1.503 36.984 38.487 0.001 0.000 0.950 18 N HN 0.266 nan 8.380 nan 0.000 0.541 19 V N 0.958 120.856 119.914 -0.025 0.000 2.446 19 V HA 0.042 7.482 4.120 5.533 0.000 0.276 19 V C 0.894 176.824 176.094 -0.274 0.000 1.030 19 V CA 0.055 62.327 62.300 -0.046 0.000 1.033 19 V CB 0.341 32.198 31.823 0.057 0.000 0.993 19 V HN 0.368 nan 8.190 nan 0.000 0.477 20 D N 3.518 123.813 120.400 -0.173 0.000 2.487 20 D HA 0.185 8.145 4.640 5.533 0.000 0.262 20 D C 1.134 177.286 176.300 -0.247 0.000 1.130 20 D CA 0.123 53.997 54.000 -0.211 0.000 1.038 20 D CB 1.587 42.317 40.800 -0.117 0.000 1.142 20 D HN 0.403 nan 8.370 nan 0.000 0.575 21 T N -0.543 113.886 114.554 -0.208 0.000 2.699 21 T HA -0.192 7.478 4.350 5.533 0.000 0.268 21 T C 1.131 175.721 174.700 -0.183 0.000 1.036 21 T CA 1.524 63.510 62.100 -0.190 0.000 1.147 21 T CB -0.342 68.446 68.868 -0.133 0.000 0.862 21 T HN 0.413 nan 8.240 nan 0.000 0.446 22 D N 1.269 121.577 120.400 -0.152 0.000 2.264 22 D HA -0.042 7.918 4.640 5.533 0.000 0.208 22 D C 2.324 178.503 176.300 -0.202 0.000 0.966 22 D CA 0.814 54.731 54.000 -0.139 0.000 0.864 22 D CB -0.190 40.550 40.800 -0.099 0.000 0.933 22 D HN 0.569 nan 8.370 nan 0.000 0.499 23 Q N -0.214 119.425 119.800 -0.268 0.000 2.123 23 Q HA 0.081 7.741 4.340 5.533 0.000 0.196 23 Q C 2.374 178.101 176.000 -0.456 0.000 0.958 23 Q CA 0.436 55.946 55.803 -0.488 0.000 0.841 23 Q CB 0.279 28.709 28.738 -0.512 0.000 0.915 23 Q HN 0.282 nan 8.270 nan 0.000 0.455 24 I N 0.114 120.482 120.570 -0.336 0.000 2.226 24 I HA -0.138 7.352 4.170 5.533 0.000 0.245 24 I C 0.896 176.755 176.117 -0.430 0.000 1.100 24 I CA 0.871 61.901 61.300 -0.450 0.000 1.374 24 I CB 0.355 38.128 38.000 -0.378 0.000 1.057 24 I HN 0.137 nan 8.210 nan 0.000 0.413 25 I N 0.554 120.958 120.570 -0.275 0.000 2.586 25 I HA 0.335 7.825 4.170 5.533 0.000 0.281 25 I C -2.749 173.326 176.117 -0.069 0.000 1.145 25 I CA -1.941 59.247 61.300 -0.186 0.000 1.073 25 I CB 1.609 39.528 38.000 -0.136 0.000 1.238 25 I HN -0.250 nan 8.210 nan 0.000 0.461 26 P HA 0.097 nan 4.420 nan 0.000 0.266 26 P C 0.514 177.893 177.300 0.132 0.000 1.195 26 P CA 0.196 63.350 63.100 0.090 0.000 0.768 26 P CB 0.938 32.765 31.700 0.212 0.000 0.838 27 A N 3.723 126.554 122.820 0.020 0.000 1.958 27 A HA -0.225 7.415 4.320 5.533 0.000 0.221 27 A C 1.847 179.424 177.584 -0.011 0.000 1.178 27 A CA 2.549 54.576 52.037 -0.016 0.000 0.642 27 A CB -1.845 17.131 19.000 -0.041 0.000 0.816 27 A HN 0.538 nan 8.150 nan 0.000 0.453 28 V N -4.777 115.111 119.914 -0.043 0.000 2.913 28 V HA -0.062 7.378 4.120 5.533 0.000 0.260 28 V C 1.773 177.710 176.094 -0.262 0.000 1.098 28 V CA 1.519 63.715 62.300 -0.174 0.000 1.121 28 V CB -1.202 30.459 31.823 -0.269 0.000 0.714 28 V HN 0.378 nan 8.190 nan 0.000 0.487 29 F N -0.176 119.790 119.950 0.027 0.000 2.693 29 F HA 0.480 8.327 4.527 5.534 0.000 0.303 29 F C 1.482 177.374 175.800 0.153 0.000 1.097 29 F CA 0.346 58.404 58.000 0.097 0.000 1.330 29 F CB 0.306 39.391 39.000 0.141 0.000 1.067 29 F HN 0.070 nan 8.300 nan 0.000 0.565 30 L N -0.449 120.871 121.223 0.162 0.000 3.184 30 L HA 0.170 7.830 4.340 5.533 0.000 0.283 30 L C 1.478 178.338 176.870 -0.017 0.000 1.218 30 L CA 0.023 54.877 54.840 0.024 0.000 1.028 30 L CB 0.155 42.103 42.059 -0.185 0.000 1.400 30 L HN -0.095 nan 8.230 nan 0.000 0.591 31 K N 1.416 121.835 120.400 0.032 0.000 2.155 31 K HA -0.030 7.610 4.320 5.533 0.000 0.203 31 K C 1.031 177.673 176.600 0.069 0.000 1.052 31 K CA 0.570 56.871 56.287 0.024 0.000 0.948 31 K CB -0.138 32.362 32.500 0.001 0.000 0.728 31 K HN 0.460 nan 8.250 nan 0.000 0.448 32 R N 0.712 121.290 120.500 0.129 0.000 2.582 32 R HA 0.188 7.848 4.340 5.533 0.000 0.271 32 R C 0.839 177.275 176.300 0.228 0.000 1.078 32 R CA -0.088 56.104 56.100 0.152 0.000 1.127 32 R CB 0.579 30.964 30.300 0.142 0.000 1.038 32 R HN -0.133 nan 8.270 nan 0.000 0.500 33 V N -2.342 117.686 119.914 0.189 0.000 3.376 33 V HA 0.128 7.568 4.120 5.533 0.000 0.313 33 V C 0.460 176.696 176.094 0.238 0.000 1.393 33 V CA -0.017 62.414 62.300 0.219 0.000 1.125 33 V CB -0.663 31.245 31.823 0.141 0.000 1.037 33 V HN 0.887 nan 8.190 nan 0.000 0.440 34 T N -1.390 113.304 114.554 0.233 0.000 2.849 34 T HA 0.527 8.197 4.350 5.533 0.000 0.276 34 T C 0.631 175.484 174.700 0.254 0.000 0.971 34 T CA -0.556 61.639 62.100 0.159 0.000 0.949 34 T CB 1.906 70.811 68.868 0.060 0.000 1.093 34 T HN 0.275 nan 8.240 nan 0.000 0.545 35 R N -0.408 120.153 120.500 0.101 0.000 2.476 35 R HA 0.198 7.858 4.340 5.533 0.000 0.276 35 R C 0.654 176.928 176.300 -0.043 0.000 0.941 35 R CA -0.091 56.018 56.100 0.016 0.000 1.088 35 R CB 0.437 30.637 30.300 -0.168 0.000 1.216 35 R HN 0.896 nan 8.270 nan 0.000 0.533 36 T N -1.188 113.311 114.554 -0.091 0.000 2.856 36 T HA 0.191 7.861 4.350 5.533 0.000 0.306 36 T C 0.998 175.549 174.700 -0.247 0.000 1.062 36 T CA -0.311 61.699 62.100 -0.149 0.000 1.083 36 T CB 1.172 69.955 68.868 -0.142 0.000 0.984 36 T HN 0.194 nan 8.240 nan 0.000 0.542 37 G N 0.551 109.260 108.800 -0.153 0.000 2.138 37 G HA2 0.159 7.439 3.960 5.533 0.000 0.244 37 G HA3 0.159 7.439 3.960 5.533 0.000 0.244 37 G C -0.179 174.604 174.900 -0.195 0.000 1.166 37 G CA -0.498 44.552 45.100 -0.083 0.000 0.902 37 G HN 0.717 nan 8.290 nan 0.000 0.460 38 F N 0.592 120.602 119.950 0.100 0.000 2.639 38 F HA 0.127 7.974 4.527 5.534 0.000 0.302 38 F C 2.346 178.185 175.800 0.065 0.000 1.097 38 F CA 0.003 58.068 58.000 0.109 0.000 1.294 38 F CB 0.532 39.648 39.000 0.192 0.000 1.027 38 F HN 0.634 nan 8.300 nan 0.000 0.550 39 E N -0.032 120.289 120.200 0.203 0.000 2.160 39 E HA -0.240 7.431 4.350 5.533 0.000 0.195 39 E C 0.721 177.436 176.600 0.192 0.000 0.991 39 E CA 1.753 58.296 56.400 0.238 0.000 0.810 39 E CB -0.385 29.421 29.700 0.177 0.000 0.742 39 E HN 0.301 nan 8.360 nan 0.000 0.466 40 D N 0.937 121.381 120.400 0.073 0.000 2.269 40 D HA -0.010 7.950 4.640 5.533 0.000 0.208 40 D C 1.936 178.080 176.300 -0.261 0.000 0.963 40 D CA 1.403 55.406 54.000 0.006 0.000 0.864 40 D CB -0.429 40.392 40.800 0.035 0.000 0.936 40 D HN 0.448 nan 8.370 nan 0.000 0.505 41 G N 0.241 108.775 108.800 -0.443 0.000 2.572 41 G HA2 -0.072 7.208 3.960 5.533 0.000 0.216 41 G HA3 -0.072 7.208 3.960 5.533 0.000 0.216 41 G C 0.677 175.276 174.900 -0.502 0.000 1.133 41 G CA -0.265 44.232 45.100 -1.005 0.000 0.791 41 G HN 0.198 nan 8.290 nan 0.000 0.538 42 L N 0.929 122.012 121.223 -0.233 0.000 2.584 42 L HA 0.295 7.955 4.340 5.533 0.000 0.272 42 L C 0.033 176.761 176.870 -0.236 0.000 1.195 42 L CA -0.246 54.416 54.840 -0.296 0.000 0.920 42 L CB -0.792 41.158 42.059 -0.183 0.000 1.173 42 L HN 0.320 nan 8.230 nan 0.000 0.489 43 F N 2.547 122.380 119.950 -0.195 0.000 3.100 43 F HA -0.320 7.527 4.527 5.534 0.000 0.283 43 F C 1.614 177.244 175.800 -0.282 0.000 0.900 43 F CA 0.843 58.671 58.000 -0.287 0.000 1.010 43 F CB -2.279 36.709 39.000 -0.019 0.000 1.029 43 F HN 0.638 nan 8.300 nan 0.000 0.637 44 A N 0.100 122.836 122.820 -0.140 0.000 1.969 44 A HA 0.131 7.771 4.320 5.533 0.000 0.218 44 A C 2.484 180.071 177.584 0.004 0.000 1.169 44 A CA 1.752 53.751 52.037 -0.064 0.000 0.635 44 A CB -0.947 17.969 19.000 -0.140 0.000 0.810 44 A HN 0.631 nan 8.150 nan 0.000 0.445 45 G N -1.145 107.613 108.800 -0.069 0.000 2.433 45 G HA2 -0.215 7.065 3.960 5.533 0.000 0.216 45 G HA3 -0.215 7.065 3.960 5.533 0.000 0.216 45 G C 1.289 176.202 174.900 0.021 0.000 1.186 45 G CA 0.949 46.033 45.100 -0.027 0.000 0.779 45 G HN 0.573 nan 8.290 nan 0.000 0.543 46 W N 1.050 122.183 121.300 -0.279 0.000 2.392 46 W HA 0.106 8.086 4.660 5.533 0.000 0.279 46 W C 2.572 178.668 176.519 -0.704 0.000 1.225 46 W CA 0.289 57.257 57.345 -0.628 0.000 1.233 46 W CB -0.538 28.222 29.460 -1.166 0.000 1.122 46 W HN 0.205 nan 8.180 nan 0.000 0.561 47 R N 0.104 120.483 120.500 -0.201 0.000 2.316 47 R HA -0.032 7.628 4.340 5.533 0.000 0.202 47 R C 2.028 178.397 176.300 0.116 0.000 1.029 47 R CA 0.917 57.057 56.100 0.067 0.000 1.018 47 R CB -0.298 30.111 30.300 0.181 0.000 0.888 47 R HN -0.060 nan 8.270 nan 0.000 0.471 48 S N 0.481 116.226 115.700 0.074 0.000 2.419 48 S HA -0.110 7.680 4.470 5.533 0.000 0.233 48 S C 0.680 175.337 174.600 0.095 0.000 1.016 48 S CA 0.691 58.944 58.200 0.088 0.000 0.974 48 S CB -0.097 63.147 63.200 0.074 0.000 0.786 48 S HN 0.281 nan 8.310 nan 0.000 0.492 49 D N 1.665 122.128 120.400 0.105 0.000 2.295 49 D HA 0.145 8.105 4.640 5.533 0.000 0.248 49 D C -1.629 174.764 176.300 0.156 0.000 1.154 49 D CA -2.256 51.813 54.000 0.114 0.000 0.857 49 D CB 1.473 42.335 40.800 0.104 0.000 1.117 49 D HN 0.026 nan 8.370 nan 0.000 0.468 50 P HA -0.083 nan 4.420 nan 0.000 0.222 50 P C 0.649 178.024 177.300 0.125 0.000 1.147 50 P CA 0.579 63.752 63.100 0.122 0.000 0.790 50 P CB 0.269 32.021 31.700 0.086 0.000 0.780 51 A N -1.252 121.637 122.820 0.114 0.000 2.275 51 A HA 0.106 7.746 4.320 5.533 0.000 0.212 51 A C 0.696 178.348 177.584 0.114 0.000 1.201 51 A CA -0.492 51.598 52.037 0.088 0.000 0.843 51 A CB -1.149 17.881 19.000 0.051 0.000 0.873 51 A HN 0.096 nan 8.150 nan 0.000 0.492 52 F N -0.199 119.759 119.950 0.013 0.000 2.602 52 F HA 0.124 7.971 4.527 5.533 0.000 0.367 52 F C 1.506 177.321 175.800 0.025 0.000 1.126 52 F CA 0.393 58.389 58.000 -0.007 0.000 1.321 52 F CB 0.797 39.822 39.000 0.041 0.000 1.094 52 F HN -0.080 nan 8.300 nan 0.000 0.594 53 V N 6.777 126.179 119.914 -0.853 0.000 2.380 53 V HA -0.274 7.167 4.120 5.533 0.000 0.251 53 V C 1.921 177.826 176.094 -0.315 0.000 1.063 53 V CA 2.282 64.247 62.300 -0.560 0.000 1.055 53 V CB -0.543 30.829 31.823 -0.752 0.000 0.657 53 V HN 0.786 nan 8.190 nan 0.000 0.455 54 L N 0.666 121.588 121.223 -0.502 0.000 2.465 54 L HA 0.033 7.693 4.340 5.533 0.000 0.224 54 L C 1.814 178.809 176.870 0.209 0.000 1.145 54 L CA 1.485 56.336 54.840 0.018 0.000 0.834 54 L CB -0.750 41.415 42.059 0.176 0.000 0.944 54 L HN 0.391 nan 8.230 nan 0.000 0.451 55 N N -0.971 117.846 118.700 0.195 0.000 2.336 55 N HA 0.141 8.201 4.740 5.533 0.000 0.189 55 N C 0.009 175.615 175.510 0.160 0.000 1.113 55 N CA 0.211 53.389 53.050 0.212 0.000 0.858 55 N CB 0.253 38.875 38.487 0.225 0.000 0.970 55 N HN 0.273 nan 8.380 nan 0.000 0.471 56 L N 0.537 121.858 121.223 0.164 0.000 2.312 56 L HA 0.254 7.914 4.340 5.533 0.000 0.281 56 L C 0.820 177.736 176.870 0.077 0.000 1.070 56 L CA -0.468 54.447 54.840 0.125 0.000 0.805 56 L CB 1.421 43.590 42.059 0.184 0.000 1.174 56 L HN -0.124 nan 8.230 nan 0.000 0.434 57 S N 3.714 119.415 115.700 0.002 0.000 2.533 57 S HA 0.243 8.033 4.470 5.533 0.000 0.282 57 S C -1.318 173.151 174.600 -0.217 0.000 1.304 57 S CA -0.933 57.233 58.200 -0.057 0.000 1.063 57 S CB 0.602 63.780 63.200 -0.037 0.000 0.881 57 S HN 0.542 nan 8.310 nan 0.000 0.493 58 P HA 0.236 nan 4.420 nan 0.000 0.272 58 P C 0.589 177.881 177.300 -0.013 0.000 1.408 58 P CA -0.116 62.907 63.100 -0.128 0.000 0.996 58 P CB 0.021 31.646 31.700 -0.126 0.000 1.481 59 F N 2.639 122.620 119.950 0.052 0.000 2.307 59 F HA -0.156 7.691 4.527 5.533 0.000 0.301 59 F C 1.999 177.876 175.800 0.129 0.000 1.076 59 F CA 1.166 59.212 58.000 0.077 0.000 1.383 59 F CB -1.297 37.724 39.000 0.035 0.000 1.055 59 F HN 0.081 nan 8.300 nan 0.000 0.526 60 D N 0.417 120.993 120.400 0.293 0.000 2.263 60 D HA -0.202 7.758 4.640 5.533 0.000 0.208 60 D C 1.369 177.828 176.300 0.265 0.000 0.971 60 D CA 0.949 55.134 54.000 0.308 0.000 0.867 60 D CB -0.587 40.349 40.800 0.227 0.000 0.929 60 D HN 0.301 nan 8.370 nan 0.000 0.492 61 R N 0.321 120.914 120.500 0.154 0.000 2.552 61 R HA 0.332 7.992 4.340 5.533 0.000 0.314 61 R C 0.898 177.225 176.300 0.043 0.000 1.041 61 R CA -0.054 56.078 56.100 0.055 0.000 1.076 61 R CB 0.962 31.272 30.300 0.017 0.000 1.290 61 R HN 0.068 nan 8.270 nan 0.000 0.563 62 G N 0.379 109.244 108.800 0.108 0.000 2.491 62 G HA2 0.083 7.363 3.960 5.533 0.000 0.242 62 G HA3 0.083 7.363 3.960 5.533 0.000 0.242 62 G C 0.642 175.360 174.900 -0.303 0.000 1.266 62 G CA -0.212 44.925 45.100 0.061 0.000 0.844 62 G HN 0.270 nan 8.290 nan 0.000 0.571 63 S N -0.933 114.734 115.700 -0.054 0.000 2.787 63 S HA 0.260 8.050 4.470 5.533 0.000 0.255 63 S C -0.047 174.761 174.600 0.346 0.000 1.051 63 S CA -0.206 57.969 58.200 -0.042 0.000 1.124 63 S CB 0.648 63.954 63.200 0.177 0.000 1.104 63 S HN 0.427 nan 8.310 nan 0.000 0.623 64 V N 3.002 123.188 119.914 0.454 0.000 2.376 64 V HA 0.553 7.993 4.120 5.533 0.000 0.287 64 V C -0.931 175.391 176.094 0.381 0.000 1.015 64 V CA -0.666 61.870 62.300 0.394 0.000 0.834 64 V CB 1.347 33.332 31.823 0.269 0.000 1.001 64 V HN 0.477 nan 8.190 nan 0.000 0.428 65 L N 6.937 128.283 121.223 0.204 0.000 2.275 65 L HA 0.611 8.271 4.340 5.533 0.000 0.288 65 L C -0.275 176.540 176.870 -0.092 0.000 1.046 65 L CA 0.212 54.999 54.840 -0.088 0.000 0.805 65 L CB 1.573 43.279 42.059 -0.587 0.000 1.193 65 L HN 0.448 nan 8.230 nan 0.000 0.426 66 V N 6.053 125.953 119.914 -0.023 0.000 2.311 66 V HA 0.793 8.233 4.120 5.533 0.000 0.275 66 V C 0.390 176.574 176.094 0.151 0.000 1.022 66 V CA -0.217 62.077 62.300 -0.009 0.000 0.830 66 V CB 0.456 32.285 31.823 0.011 0.000 1.012 66 V HN 0.958 nan 8.190 nan 0.000 0.452 67 A N 3.823 126.643 122.820 0.001 0.000 2.313 67 A HA 0.958 8.598 4.320 5.533 0.000 0.323 67 A C 0.573 178.286 177.584 0.214 0.000 1.133 67 A CA -0.097 52.021 52.037 0.135 0.000 0.847 67 A CB 1.258 20.206 19.000 -0.087 0.000 1.308 67 A HN 0.902 nan 8.150 nan 0.000 0.475 68 G N -0.264 108.768 108.800 0.387 0.000 2.653 68 G HA2 0.505 7.785 3.960 5.533 0.000 0.265 68 G HA3 0.505 7.785 3.960 5.533 0.000 0.265 68 G C -2.477 172.471 174.900 0.080 0.000 1.237 68 G CA -1.153 44.127 45.100 0.300 0.000 0.946 68 G HN 0.561 nan 8.290 nan 0.000 0.522 69 P HA 0.102 nan 4.420 nan 0.000 0.269 69 P C -0.197 177.085 177.300 -0.029 0.000 1.209 69 P CA 0.462 63.531 63.100 -0.052 0.000 0.776 69 P CB 0.710 32.391 31.700 -0.032 0.000 0.876 70 D N -0.129 120.224 120.400 -0.078 0.000 2.775 70 D HA -0.225 7.735 4.640 5.533 0.000 0.235 70 D C -0.941 175.336 176.300 -0.039 0.000 1.120 70 D CA 0.305 54.278 54.000 -0.045 0.000 0.708 70 D CB -1.980 38.806 40.800 -0.024 0.000 1.084 70 D HN 0.250 nan 8.370 nan 0.000 0.434 71 F N 0.573 120.407 119.950 -0.193 0.000 2.578 71 F HA 0.405 8.251 4.527 5.531 0.000 0.376 71 F C 1.773 177.416 175.800 -0.262 0.000 1.085 71 F CA 1.669 59.557 58.000 -0.186 0.000 1.260 71 F CB 0.499 39.387 39.000 -0.186 0.000 1.095 71 F HN 0.299 nan 8.300 nan 0.000 0.573 72 G N 3.167 111.334 108.800 -1.056 0.000 2.143 72 G HA2 -0.282 6.998 3.960 5.533 0.000 0.248 72 G HA3 -0.282 6.998 3.960 5.533 0.000 0.248 72 G C 0.411 175.127 174.900 -0.306 0.000 0.991 72 G CA 0.235 44.788 45.100 -0.912 0.000 0.689 72 G HN 0.982 nan 8.290 nan 0.000 0.522 73 T N -0.192 114.231 114.554 -0.218 0.000 2.855 73 T HA 0.529 8.199 4.350 5.533 0.000 0.322 73 T C 1.992 176.649 174.700 -0.072 0.000 1.088 73 T CA 2.006 64.054 62.100 -0.087 0.000 1.104 73 T CB 0.144 68.968 68.868 -0.073 0.000 0.996 73 T HN 2.228 nan 8.240 nan 0.000 0.549 74 G N 2.782 111.563 108.800 -0.031 0.000 2.660 74 G HA2 -0.326 6.954 3.960 5.533 0.000 0.321 74 G HA3 -0.326 6.954 3.960 5.533 0.000 0.321 74 G C 0.579 175.471 174.900 -0.015 0.000 1.246 74 G CA 0.703 45.792 45.100 -0.019 0.000 1.000 74 G HN 1.979 nan 8.290 nan 0.000 0.550 75 S N 0.340 116.024 115.700 -0.026 0.000 3.900 75 S HA 0.525 8.315 4.470 5.533 0.000 0.248 75 S C 0.449 175.025 174.600 -0.040 0.000 1.310 75 S CA 0.838 59.021 58.200 -0.029 0.000 0.915 75 S CB 0.562 63.742 63.200 -0.033 0.000 1.588 75 S HN 1.421 nan 8.310 nan 0.000 0.472 76 S N 2.082 117.767 115.700 -0.024 0.000 2.572 76 S HA 0.353 8.143 4.470 5.533 0.000 0.279 76 S C 0.166 174.733 174.600 -0.054 0.000 1.341 76 S CA -0.513 57.676 58.200 -0.019 0.000 1.043 76 S CB 0.401 63.633 63.200 0.055 0.000 0.887 76 S HN 0.819 nan 8.310 nan 0.000 0.516 77 R N 1.095 121.544 120.500 -0.084 0.000 2.740 77 R HA 0.236 7.896 4.340 5.533 0.000 0.282 77 R C 1.364 177.518 176.300 -0.243 0.000 0.969 77 R CA -0.630 55.398 56.100 -0.122 0.000 0.918 77 R CB 1.031 31.285 30.300 -0.077 0.000 1.175 77 R HN 0.898 nan 8.270 nan 0.000 0.464 78 E N 1.910 121.852 120.200 -0.431 0.000 2.267 78 E HA -0.265 7.405 4.350 5.533 0.000 0.197 78 E C 0.423 176.271 176.600 -1.252 0.000 0.998 78 E CA 1.740 57.659 56.400 -0.802 0.000 0.830 78 E CB -0.094 29.032 29.700 -0.957 0.000 0.751 78 E HN 0.678 nan 8.360 nan 0.000 0.491 79 H N 1.433 119.830 119.070 -1.123 0.000 2.421 79 H HA 0.043 7.920 4.556 5.536 0.000 0.298 79 H C 2.221 177.265 175.328 -0.473 0.000 1.087 79 H CA 1.661 57.147 56.048 -0.936 0.000 1.330 79 H CB -0.260 29.062 29.762 -0.733 0.000 1.388 79 H HN 0.413 nan 8.280 nan 0.000 0.526 80 A N 0.412 123.108 122.820 -0.207 0.000 1.877 80 A HA -0.152 7.488 4.320 5.533 0.000 0.216 80 A C 2.568 180.177 177.584 0.042 0.000 1.186 80 A CA 1.771 53.769 52.037 -0.066 0.000 0.620 80 A CB -0.871 18.138 19.000 0.014 0.000 0.822 80 A HN 0.261 nan 8.150 nan 0.000 0.443 81 V N -1.570 118.329 119.914 -0.024 0.000 2.343 81 V HA -0.264 7.176 4.120 5.533 0.000 0.247 81 V C 2.429 178.619 176.094 0.159 0.000 1.051 81 V CA 1.744 64.057 62.300 0.021 0.000 1.036 81 V CB -1.027 30.697 31.823 -0.165 0.000 0.654 81 V HN 0.770 nan 8.190 nan 0.000 0.451 82 W N 0.323 121.586 121.300 -0.061 0.000 2.338 82 W HA -0.127 7.849 4.660 5.527 0.000 0.304 82 W C 2.756 179.315 176.519 0.066 0.000 1.212 82 W CA 1.330 58.656 57.345 -0.032 0.000 1.264 82 W CB -1.610 27.767 29.460 -0.139 0.000 1.142 82 W HN 0.296 nan 8.180 nan 0.000 0.512 83 A N 0.237 123.217 122.820 0.266 0.000 1.883 83 A HA -0.181 7.459 4.320 5.533 0.000 0.217 83 A C 2.198 179.923 177.584 0.235 0.000 1.186 83 A CA 1.890 54.066 52.037 0.231 0.000 0.624 83 A CB -1.100 17.938 19.000 0.064 0.000 0.822 83 A HN 0.237 nan 8.150 nan 0.000 0.444 84 L N -1.088 120.259 121.223 0.207 0.000 1.989 84 L HA -0.257 7.403 4.340 5.533 0.000 0.211 84 L C 2.992 180.101 176.870 0.398 0.000 1.071 84 L CA 1.900 56.928 54.840 0.313 0.000 0.749 84 L CB -0.484 41.729 42.059 0.257 0.000 0.890 84 L HN 0.428 nan 8.230 nan 0.000 0.431 85 M N -0.778 118.995 119.600 0.289 0.000 2.117 85 M HA -0.226 7.574 4.480 5.533 0.000 0.262 85 M C 1.840 178.258 176.300 0.196 0.000 1.065 85 M CA 1.592 57.027 55.300 0.224 0.000 1.114 85 M CB -0.711 31.997 32.600 0.180 0.000 1.361 85 M HN 0.227 nan 8.290 nan 0.000 0.408 86 D N -0.395 120.137 120.400 0.219 0.000 2.178 86 D HA -0.174 7.786 4.640 5.533 0.000 0.201 86 D C 1.687 178.076 176.300 0.148 0.000 0.980 86 D CA 1.225 55.326 54.000 0.168 0.000 0.842 86 D CB -0.406 40.520 40.800 0.210 0.000 0.948 86 D HN 0.398 nan 8.370 nan 0.000 0.472 87 Y N 0.129 120.507 120.300 0.131 0.000 2.352 87 Y HA -0.000 7.869 4.550 5.532 0.000 0.292 87 Y C 1.631 177.525 175.900 -0.011 0.000 1.136 87 Y CA 1.746 59.907 58.100 0.100 0.000 1.227 87 Y CB 0.325 38.916 38.460 0.218 0.000 0.991 87 Y HN 0.096 nan 8.280 nan 0.000 0.545 88 G N -2.101 106.746 108.800 0.078 0.000 2.227 88 G HA2 -0.213 7.067 3.960 5.533 0.000 0.168 88 G HA3 -0.213 7.067 3.960 5.533 0.000 0.168 88 G C -0.096 174.761 174.900 -0.071 0.000 1.006 88 G CA -0.354 44.716 45.100 -0.051 0.000 0.684 88 G HN 0.116 nan 8.290 nan 0.000 0.489 89 F N 1.304 121.373 119.950 0.199 0.000 2.529 89 F HA 0.548 8.394 4.527 5.532 0.000 0.365 89 F C 1.730 177.542 175.800 0.021 0.000 1.102 89 F CA -0.072 58.003 58.000 0.126 0.000 1.271 89 F CB 0.896 39.987 39.000 0.151 0.000 1.120 89 F HN -0.115 nan 8.300 nan 0.000 0.579 90 R N 1.437 121.965 120.500 0.047 0.000 2.394 90 R HA 0.301 7.961 4.340 5.533 0.000 0.220 90 R C -0.909 175.392 176.300 0.001 0.000 0.887 90 R CA 0.288 56.334 56.100 -0.091 0.000 1.034 90 R CB 0.543 30.520 30.300 -0.538 0.000 1.179 90 R HN 0.360 nan 8.270 nan 0.000 0.561 91 V N 1.254 121.202 119.914 0.057 0.000 2.760 91 V HA 0.434 7.874 4.120 5.533 0.000 0.309 91 V C -0.529 175.598 176.094 0.056 0.000 1.077 91 V CA -0.954 61.367 62.300 0.035 0.000 0.910 91 V CB 2.932 34.797 31.823 0.070 0.000 1.008 91 V HN -0.278 nan 8.190 nan 0.000 0.424 92 V N 5.319 125.228 119.914 -0.009 0.000 2.540 92 V HA 0.586 8.026 4.120 5.533 0.000 0.302 92 V C -0.426 175.729 176.094 0.101 0.000 1.035 92 V CA -0.487 61.800 62.300 -0.023 0.000 0.873 92 V CB 1.992 33.784 31.823 -0.051 0.000 0.992 92 V HN 0.705 nan 8.190 nan 0.000 0.428 93 I N 3.298 123.881 120.570 0.022 0.000 2.404 93 I HA 0.698 8.188 4.170 5.533 0.000 0.293 93 I C -0.013 176.026 176.117 -0.129 0.000 0.992 93 I CA 0.074 61.383 61.300 0.015 0.000 1.149 93 I CB 1.989 39.941 38.000 -0.079 0.000 1.315 93 I HN 0.707 nan 8.210 nan 0.000 0.446 94 S N 2.170 117.707 115.700 -0.271 0.000 2.588 94 S HA 0.285 8.075 4.470 5.533 0.000 0.269 94 S C 0.506 174.851 174.600 -0.425 0.000 1.157 94 S CA -0.192 57.708 58.200 -0.501 0.000 0.824 94 S CB 1.648 64.312 63.200 -0.893 0.000 1.126 94 S HN 0.681 nan 8.310 nan 0.000 0.464 95 S N 1.587 117.091 115.700 -0.327 0.000 2.562 95 S HA 0.298 8.088 4.470 5.533 0.000 0.221 95 S C 0.590 175.079 174.600 -0.185 0.000 0.975 95 S CA -0.066 58.010 58.200 -0.208 0.000 0.918 95 S CB -0.227 62.877 63.200 -0.159 0.000 0.772 95 S HN 0.681 nan 8.310 nan 0.000 0.531 96 R N -0.499 119.832 120.500 -0.281 0.000 2.536 96 R HA 0.491 8.151 4.340 5.533 0.000 0.269 96 R C -2.157 173.962 176.300 -0.302 0.000 1.113 96 R CA -0.632 55.355 56.100 -0.188 0.000 0.948 96 R CB 0.853 31.108 30.300 -0.074 0.000 1.237 96 R HN 0.199 nan 8.270 nan 0.000 0.441 97 F N 1.152 121.165 119.950 0.104 0.000 2.425 97 F HA 0.469 8.319 4.527 5.539 0.000 0.331 97 F C 1.321 177.197 175.800 0.126 0.000 1.085 97 F CA -0.224 57.869 58.000 0.155 0.000 1.028 97 F CB 1.828 40.989 39.000 0.267 0.000 1.177 97 F HN 0.655 nan 8.300 nan 0.000 0.487 98 G N 1.736 110.710 108.800 0.290 0.000 2.265 98 G HA2 -0.090 7.190 3.960 5.533 0.000 0.240 98 G HA3 -0.090 7.190 3.960 5.533 0.000 0.240 98 G C 0.784 175.835 174.900 0.252 0.000 1.270 98 G CA -0.212 45.005 45.100 0.194 0.000 0.901 98 G HN 0.822 nan 8.290 nan 0.000 0.507 99 D N 1.743 122.236 120.400 0.155 0.000 2.117 99 D HA -0.143 7.817 4.640 5.533 0.000 0.197 99 D C 2.377 178.730 176.300 0.088 0.000 0.987 99 D CA 0.917 54.986 54.000 0.115 0.000 0.829 99 D CB 0.206 41.047 40.800 0.067 0.000 0.961 99 D HN 0.514 nan 8.370 nan 0.000 0.460 100 I N 0.068 120.687 120.570 0.082 0.000 2.286 100 I HA -0.221 7.269 4.170 5.533 0.000 0.245 100 I C 2.330 178.472 176.117 0.042 0.000 1.104 100 I CA 0.382 61.708 61.300 0.043 0.000 1.397 100 I CB -0.326 37.690 38.000 0.027 0.000 1.072 100 I HN -0.039 nan 8.210 nan 0.000 0.417 101 F N 1.996 121.935 119.950 -0.018 0.000 2.091 101 F HA -0.294 7.557 4.527 5.541 0.000 0.299 101 F C 2.726 178.495 175.800 -0.052 0.000 1.103 101 F CA 1.856 59.842 58.000 -0.023 0.000 1.228 101 F CB -0.329 38.694 39.000 0.040 0.000 0.984 101 F HN -0.156 nan 8.300 nan 0.000 0.477 102 R N 0.036 120.547 120.500 0.019 0.000 2.096 102 R HA -0.146 7.514 4.340 5.533 0.000 0.240 102 R C 2.530 178.698 176.300 -0.220 0.000 1.139 102 R CA 1.791 57.806 56.100 -0.141 0.000 0.952 102 R CB -1.186 29.148 30.300 0.056 0.000 0.854 102 R HN 0.484 nan 8.270 nan 0.000 0.436 103 G N 0.255 108.981 108.800 -0.123 0.000 2.404 103 G HA2 -0.261 7.019 3.960 5.533 0.000 0.215 103 G HA3 -0.261 7.019 3.960 5.533 0.000 0.215 103 G C 1.142 175.952 174.900 -0.150 0.000 1.174 103 G CA 0.738 45.777 45.100 -0.102 0.000 0.780 103 G HN 0.318 nan 8.290 nan 0.000 0.537 104 N N 1.303 119.879 118.700 -0.208 0.000 2.166 104 N HA -0.066 7.994 4.740 5.533 0.000 0.186 104 N C 2.456 177.783 175.510 -0.306 0.000 1.019 104 N CA 1.227 54.135 53.050 -0.236 0.000 0.856 104 N CB -0.529 37.797 38.487 -0.268 0.000 0.993 104 N HN 0.318 nan 8.380 nan 0.000 0.426 105 A N 0.582 123.102 122.820 -0.500 0.000 1.865 105 A HA -0.058 7.582 4.320 5.533 0.000 0.217 105 A C 2.393 179.816 177.584 -0.270 0.000 1.191 105 A CA 2.053 53.801 52.037 -0.482 0.000 0.623 105 A CB -1.342 17.231 19.000 -0.712 0.000 0.826 105 A HN 0.352 nan 8.150 nan 0.000 0.444 106 G N -0.729 107.931 108.800 -0.233 0.000 2.448 106 G HA2 -0.202 7.078 3.960 5.533 0.000 0.219 106 G HA3 -0.202 7.078 3.960 5.533 0.000 0.219 106 G C 1.554 176.394 174.900 -0.101 0.000 1.127 106 G CA 1.054 46.065 45.100 -0.148 0.000 0.766 106 G HN 0.596 nan 8.290 nan 0.000 0.552 107 K N 0.156 120.503 120.400 -0.089 0.000 2.459 107 K HA 0.291 7.931 4.320 5.533 0.000 0.193 107 K C 1.858 178.435 176.600 -0.038 0.000 1.030 107 K CA 0.526 56.781 56.287 -0.054 0.000 1.026 107 K CB 0.310 32.789 32.500 -0.034 0.000 0.809 107 K HN 0.276 nan 8.250 nan 0.000 0.504 108 A N -0.141 122.654 122.820 -0.042 0.000 2.508 108 A HA 0.393 8.033 4.320 5.533 0.000 0.257 108 A C 1.040 178.628 177.584 0.007 0.000 1.226 108 A CA 0.331 52.377 52.037 0.014 0.000 0.947 108 A CB 0.377 19.427 19.000 0.084 0.000 1.079 108 A HN 0.267 nan 8.150 nan 0.000 0.531 109 G N -1.143 107.641 108.800 -0.026 0.000 2.176 109 G HA2 -0.126 7.154 3.960 5.533 0.000 0.232 109 G HA3 -0.126 7.154 3.960 5.533 0.000 0.232 109 G C -0.119 174.784 174.900 0.005 0.000 0.986 109 G CA 0.210 45.313 45.100 0.006 0.000 0.643 109 G HN 0.971 nan 8.290 nan 0.000 0.522 110 L N 1.223 122.408 121.223 -0.063 0.000 2.282 110 L HA 0.842 8.502 4.340 5.533 0.000 0.288 110 L C 0.120 176.861 176.870 -0.214 0.000 1.033 110 L CA -1.341 53.447 54.840 -0.087 0.000 0.807 110 L CB 1.335 43.348 42.059 -0.078 0.000 1.209 110 L HN 0.224 nan 8.230 nan 0.000 0.423 111 L N 5.896 126.953 121.223 -0.277 0.000 2.315 111 L HA 0.617 8.277 4.340 5.533 0.000 0.283 111 L C -0.057 176.612 176.870 -0.335 0.000 1.089 111 L CA 0.076 54.662 54.840 -0.424 0.000 0.833 111 L CB 0.700 42.341 42.059 -0.696 0.000 1.170 111 L HN 0.774 nan 8.230 nan 0.000 0.442 112 A N 5.571 128.150 122.820 -0.400 0.000 2.444 112 A HA 0.766 8.406 4.320 5.533 0.000 0.332 112 A C 0.059 177.429 177.584 -0.356 0.000 1.430 112 A CA -0.116 51.556 52.037 -0.608 0.000 0.975 112 A CB -0.069 18.269 19.000 -1.103 0.000 1.147 112 A HN 0.974 nan 8.150 nan 0.000 0.524 113 A N 2.557 125.293 122.820 -0.139 0.000 2.252 113 A HA 0.524 8.164 4.320 5.533 0.000 0.309 113 A C 0.142 177.889 177.584 0.272 0.000 1.285 113 A CA -0.422 51.514 52.037 -0.169 0.000 0.900 113 A CB 0.132 18.657 19.000 -0.793 0.000 1.157 113 A HN 0.792 nan 8.150 nan 0.000 0.536 114 E N 2.803 123.234 120.200 0.384 0.000 2.194 114 E HA 0.462 8.132 4.350 5.533 0.000 0.284 114 E C -1.261 175.449 176.600 0.183 0.000 1.035 114 E CA -0.179 56.398 56.400 0.296 0.000 0.836 114 E CB 0.788 30.661 29.700 0.287 0.000 1.070 114 E HN 0.387 nan 8.360 nan 0.000 0.401 115 V N 3.384 123.333 119.914 0.058 0.000 2.656 115 V HA 0.448 7.888 4.120 5.533 0.000 0.307 115 V C 0.080 176.148 176.094 -0.043 0.000 1.051 115 V CA -0.874 61.442 62.300 0.025 0.000 0.893 115 V CB 1.614 33.427 31.823 -0.017 0.000 0.999 115 V HN 0.903 nan 8.190 nan 0.000 0.426 116 A N 2.616 125.420 122.820 -0.028 0.000 2.561 116 A HA 0.143 7.783 4.320 5.533 0.000 0.234 116 A C 1.215 178.738 177.584 -0.101 0.000 1.055 116 A CA 0.346 52.353 52.037 -0.050 0.000 0.756 116 A CB 0.129 19.112 19.000 -0.028 0.000 0.986 116 A HN 0.964 nan 8.150 nan 0.000 0.505 117 Q N 0.876 120.612 119.800 -0.106 0.000 2.124 117 Q HA -0.168 7.492 4.340 5.533 0.000 0.202 117 Q C 1.003 176.915 176.000 -0.147 0.000 0.977 117 Q CA 2.551 58.263 55.803 -0.151 0.000 0.850 117 Q CB -0.138 28.537 28.738 -0.105 0.000 0.901 117 Q HN 0.837 nan 8.270 nan 0.000 0.429 118 D N 0.123 120.471 120.400 -0.087 0.000 2.178 118 D HA -0.133 7.827 4.640 5.533 0.000 0.201 118 D C 1.055 177.304 176.300 -0.085 0.000 0.980 118 D CA 1.220 55.181 54.000 -0.066 0.000 0.842 118 D CB -0.148 40.632 40.800 -0.034 0.000 0.948 118 D HN 0.365 nan 8.370 nan 0.000 0.472 119 D N -0.257 120.085 120.400 -0.097 0.000 2.194 119 D HA -0.055 7.905 4.640 5.533 0.000 0.204 119 D C 2.282 178.473 176.300 -0.182 0.000 0.964 119 D CA 0.195 54.136 54.000 -0.097 0.000 0.846 119 D CB -0.062 40.702 40.800 -0.059 0.000 0.962 119 D HN 0.052 nan 8.370 nan 0.000 0.490 120 V N 1.746 121.483 119.914 -0.295 0.000 2.332 120 V HA -0.209 7.231 4.120 5.533 0.000 0.248 120 V C 2.396 178.086 176.094 -0.674 0.000 1.055 120 V CA 1.519 63.475 62.300 -0.573 0.000 1.038 120 V CB -0.305 31.072 31.823 -0.744 0.000 0.651 120 V HN 0.150 nan 8.190 nan 0.000 0.450 121 E N -0.219 119.739 120.200 -0.403 0.000 2.077 121 E HA -0.225 7.445 4.350 5.533 0.000 0.193 121 E C 2.140 178.755 176.600 0.025 0.000 0.989 121 E CA 1.247 57.594 56.400 -0.088 0.000 0.800 121 E CB -0.477 29.234 29.700 0.019 0.000 0.746 121 E HN 0.468 nan 8.360 nan 0.000 0.452 122 L N 0.999 122.200 121.223 -0.037 0.000 2.017 122 L HA -0.146 7.514 4.340 5.533 0.000 0.208 122 L C 2.296 179.177 176.870 0.019 0.000 1.073 122 L CA 1.445 56.288 54.840 0.005 0.000 0.745 122 L CB -0.674 41.379 42.059 -0.010 0.000 0.894 122 L HN 0.061 nan 8.230 nan 0.000 0.432 123 L N -2.080 119.116 121.223 -0.045 0.000 2.042 123 L HA -0.249 7.411 4.340 5.533 0.000 0.210 123 L C 2.514 179.443 176.870 0.099 0.000 1.076 123 L CA 1.286 56.118 54.840 -0.013 0.000 0.749 123 L CB -0.823 41.181 42.059 -0.091 0.000 0.893 123 L HN 0.410 nan 8.230 nan 0.000 0.432 124 W N 1.066 122.352 121.300 -0.024 0.000 2.333 124 W HA -0.207 7.774 4.660 5.534 0.000 0.316 124 W C 2.621 179.128 176.519 -0.019 0.000 1.215 124 W CA 1.214 58.535 57.345 -0.040 0.000 1.278 124 W CB -0.818 28.608 29.460 -0.057 0.000 1.154 124 W HN 0.112 nan 8.180 nan 0.000 0.486 125 K N -0.215 120.328 120.400 0.238 0.000 2.057 125 K HA -0.157 7.483 4.320 5.533 0.000 0.207 125 K C 2.129 178.795 176.600 0.111 0.000 1.049 125 K CA 1.461 57.831 56.287 0.139 0.000 0.931 125 K CB -0.774 31.790 32.500 0.107 0.000 0.714 125 K HN 0.085 nan 8.250 nan 0.000 0.440 126 L N 0.612 121.898 121.223 0.104 0.000 2.017 126 L HA -0.197 7.463 4.340 5.533 0.000 0.208 126 L C 2.170 179.106 176.870 0.110 0.000 1.073 126 L CA 0.877 55.770 54.840 0.089 0.000 0.745 126 L CB -0.425 41.678 42.059 0.072 0.000 0.894 126 L HN 0.202 nan 8.230 nan 0.000 0.432 127 I N -0.346 120.310 120.570 0.143 0.000 2.617 127 I HA -0.161 7.330 4.170 5.533 0.000 0.256 127 I C 2.300 178.563 176.117 0.242 0.000 1.167 127 I CA 1.180 62.598 61.300 0.195 0.000 1.469 127 I CB -0.884 37.236 38.000 0.201 0.000 1.098 127 I HN 0.331 nan 8.210 nan 0.000 0.436 128 E N 0.619 120.921 120.200 0.171 0.000 2.150 128 E HA -0.226 7.444 4.350 5.533 0.000 0.193 128 E C 1.936 178.616 176.600 0.132 0.000 0.985 128 E CA 0.998 57.490 56.400 0.153 0.000 0.814 128 E CB -0.007 29.728 29.700 0.058 0.000 0.752 128 E HN 0.501 nan 8.360 nan 0.000 0.466 129 Q N -0.482 119.377 119.800 0.099 0.000 2.398 129 Q HA 0.143 7.803 4.340 5.533 0.000 0.204 129 Q C 0.041 176.075 176.000 0.056 0.000 0.932 129 Q CA 0.335 56.178 55.803 0.066 0.000 0.916 129 Q CB 0.934 29.703 28.738 0.051 0.000 1.024 129 Q HN -0.105 nan 8.270 nan 0.000 0.504 130 S N 1.413 117.157 115.700 0.074 0.000 2.112 130 S HA 0.323 8.113 4.470 5.533 0.000 0.151 130 S C -2.629 172.000 174.600 0.047 0.000 1.723 130 S CA -1.059 57.169 58.200 0.046 0.000 1.263 130 S CB 0.850 64.075 63.200 0.042 0.000 1.194 130 S HN -0.010 nan 8.310 nan 0.000 0.419 131 P HA 0.252 nan 4.420 nan 0.000 0.264 131 P C 1.054 178.237 177.300 -0.194 0.000 1.193 131 P CA 1.102 64.095 63.100 -0.179 0.000 0.763 131 P CB 0.464 31.864 31.700 -0.501 0.000 0.810 132 G N 1.956 110.684 108.800 -0.121 0.000 2.232 132 G HA2 -0.235 7.045 3.960 5.533 0.000 0.226 132 G HA3 -0.235 7.045 3.960 5.533 0.000 0.226 132 G C -0.080 174.837 174.900 0.028 0.000 0.996 132 G CA -0.321 44.747 45.100 -0.053 0.000 0.626 132 G HN 0.609 nan 8.290 nan 0.000 0.509 133 L N 2.545 123.805 121.223 0.061 0.000 2.578 133 L HA 0.386 8.046 4.340 5.533 0.000 0.279 133 L C 0.697 177.618 176.870 0.086 0.000 1.227 133 L CA 0.337 55.219 54.840 0.069 0.000 0.900 133 L CB 0.173 42.283 42.059 0.086 0.000 1.144 133 L HN 0.375 nan 8.230 nan 0.000 0.496 134 E N 5.271 125.506 120.200 0.057 0.000 2.343 134 E HA 0.315 7.985 4.350 5.533 0.000 0.269 134 E C -0.676 175.962 176.600 0.065 0.000 1.047 134 E CA -0.601 55.833 56.400 0.056 0.000 0.874 134 E CB 1.257 30.967 29.700 0.016 0.000 1.033 134 E HN 0.428 nan 8.360 nan 0.000 0.409 135 I N 1.978 122.596 120.570 0.081 0.000 2.474 135 I HA 0.215 7.705 4.170 5.533 0.000 0.294 135 I C -0.027 176.137 176.117 0.078 0.000 1.005 135 I CA -0.443 60.907 61.300 0.083 0.000 1.113 135 I CB 1.718 39.780 38.000 0.104 0.000 1.289 135 I HN 0.387 nan 8.210 nan 0.000 0.436 136 T N 5.150 119.745 114.554 0.068 0.000 2.797 136 T HA 0.665 8.335 4.350 5.533 0.000 0.279 136 T C -0.052 174.719 174.700 0.118 0.000 0.991 136 T CA -0.504 61.635 62.100 0.066 0.000 0.979 136 T CB 1.671 70.557 68.868 0.030 0.000 0.943 136 T HN 0.696 nan 8.240 nan 0.000 0.444 137 A N 3.691 126.614 122.820 0.171 0.000 2.273 137 A HA 0.637 8.277 4.320 5.533 0.000 0.315 137 A C -0.119 177.654 177.584 0.315 0.000 1.256 137 A CA -0.782 51.395 52.037 0.234 0.000 0.851 137 A CB 0.430 19.526 19.000 0.160 0.000 1.172 137 A HN 0.654 nan 8.150 nan 0.000 0.508 138 N N 3.128 122.031 118.700 0.338 0.000 2.469 138 N HA 0.173 8.233 4.740 5.533 0.000 0.253 138 N C 0.296 176.031 175.510 0.374 0.000 0.970 138 N CA -0.537 52.656 53.050 0.238 0.000 0.940 138 N CB 1.358 39.904 38.487 0.099 0.000 1.128 138 N HN 0.515 nan 8.380 nan 0.000 0.503 139 L N 4.070 125.553 121.223 0.432 0.000 2.179 139 L HA 0.060 7.720 4.340 5.533 0.000 0.208 139 L C 2.035 179.033 176.870 0.214 0.000 1.096 139 L CA 1.681 56.756 54.840 0.393 0.000 0.779 139 L CB -0.448 41.842 42.059 0.385 0.000 0.922 139 L HN 0.589 nan 8.230 nan 0.000 0.443 140 Q N -0.194 119.753 119.800 0.246 0.000 2.124 140 Q HA -0.174 7.486 4.340 5.533 0.000 0.202 140 Q C 1.460 177.511 176.000 0.084 0.000 0.977 140 Q CA 2.031 57.946 55.803 0.186 0.000 0.850 140 Q CB -0.152 28.747 28.738 0.269 0.000 0.901 140 Q HN 0.536 nan 8.270 nan 0.000 0.429 141 D N -0.771 119.667 120.400 0.063 0.000 2.360 141 D HA 0.101 8.061 4.640 5.533 0.000 0.210 141 D C -0.328 175.901 176.300 -0.119 0.000 1.047 141 D CA 0.052 54.051 54.000 -0.002 0.000 0.854 141 D CB 0.210 41.029 40.800 0.032 0.000 0.936 141 D HN 0.183 nan 8.370 nan 0.000 0.514 142 R N 0.610 120.956 120.500 -0.258 0.000 3.205 142 R HA -0.174 7.486 4.340 5.533 0.000 0.249 142 R C -0.196 175.733 176.300 -0.617 0.000 0.937 142 R CA 0.404 55.987 56.100 -0.861 0.000 0.641 142 R CB -2.224 27.605 30.300 -0.785 0.000 1.114 142 R HN 0.399 nan 8.270 nan 0.000 0.451 143 I N -3.089 117.433 120.570 -0.081 0.000 2.865 143 I HA 0.619 8.110 4.170 5.533 0.000 0.302 143 I C -0.189 176.154 176.117 0.377 0.000 1.140 143 I CA -1.448 59.949 61.300 0.161 0.000 1.021 143 I CB 2.078 40.121 38.000 0.072 0.000 1.233 143 I HN -0.210 nan 8.210 nan 0.000 0.427 144 I N 3.113 123.863 120.570 0.300 0.000 2.378 144 I HA 0.432 7.922 4.170 5.533 0.000 0.291 144 I C -0.206 175.982 176.117 0.118 0.000 0.992 144 I CA -0.204 61.214 61.300 0.196 0.000 1.154 144 I CB 1.563 39.651 38.000 0.145 0.000 1.315 144 I HN 0.699 nan 8.210 nan 0.000 0.448 145 T N 5.442 120.052 114.554 0.093 0.000 2.807 145 T HA 0.742 8.412 4.350 5.533 0.000 0.279 145 T C -0.218 174.515 174.700 0.055 0.000 0.993 145 T CA -0.590 61.548 62.100 0.064 0.000 0.970 145 T CB 1.883 70.783 68.868 0.054 0.000 0.950 145 T HN 0.698 nan 8.240 nan 0.000 0.441 146 A N 2.396 125.244 122.820 0.047 0.000 2.375 146 A HA 0.852 8.492 4.320 5.533 0.000 0.291 146 A C 0.631 178.238 177.584 0.038 0.000 1.160 146 A CA 0.007 52.071 52.037 0.045 0.000 0.747 146 A CB 0.220 19.249 19.000 0.047 0.000 1.170 146 A HN 1.690 nan 8.150 nan 0.000 0.458 147 A N 1.816 124.656 122.820 0.034 0.000 5.295 147 A HA -0.257 7.383 4.320 5.533 0.000 0.313 147 A C 1.651 179.250 177.584 0.025 0.000 1.912 147 A CA 2.605 54.658 52.037 0.028 0.000 0.714 147 A CB -2.018 16.999 19.000 0.028 0.000 1.319 147 A HN 2.260 nan 8.150 nan 0.000 0.375 148 T N -2.247 112.321 114.554 0.023 0.000 3.145 148 T HA 0.523 8.193 4.350 5.533 0.000 0.255 148 T C 0.113 174.827 174.700 0.023 0.000 1.039 148 T CA 0.614 62.727 62.100 0.021 0.000 0.928 148 T CB -0.303 68.575 68.868 0.018 0.000 1.029 148 T HN 1.232 nan 8.240 nan 0.000 0.554 149 V N 2.356 122.285 119.914 0.026 0.000 2.406 149 V HA 0.464 7.904 4.120 5.533 0.000 0.272 149 V C -0.117 175.996 176.094 0.032 0.000 1.043 149 V CA -0.653 61.662 62.300 0.026 0.000 0.915 149 V CB 1.285 33.122 31.823 0.025 0.000 0.988 149 V HN 0.342 nan 8.190 nan 0.000 0.466 150 V N 7.061 126.994 119.914 0.031 0.000 2.448 150 V HA 0.552 7.992 4.120 5.533 0.000 0.295 150 V C -0.308 175.810 176.094 0.040 0.000 1.025 150 V CA -0.534 61.790 62.300 0.040 0.000 0.859 150 V CB 1.714 33.559 31.823 0.036 0.000 0.988 150 V HN 0.627 nan 8.190 nan 0.000 0.431 151 L N 6.889 128.146 121.223 0.057 0.000 2.385 151 L HA 0.580 8.240 4.340 5.533 0.000 0.273 151 L C -2.527 174.394 176.870 0.084 0.000 0.990 151 L CA -1.764 53.111 54.840 0.058 0.000 0.821 151 L CB 3.054 45.145 42.059 0.055 0.000 1.279 151 L HN 0.415 nan 8.230 nan 0.000 0.412 152 P HA 0.300 nan 4.420 nan 0.000 0.277 152 P C -1.221 176.164 177.300 0.141 0.000 1.240 152 P CA -0.191 62.935 63.100 0.043 0.000 0.798 152 P CB 0.862 32.560 31.700 -0.002 0.000 0.979 153 F N -1.001 118.965 119.950 0.026 0.000 2.620 153 F HA 0.743 8.587 4.527 5.528 0.000 0.320 153 F C -0.665 175.158 175.800 0.039 0.000 1.069 153 F CA -1.364 56.656 58.000 0.034 0.000 0.953 153 F CB 1.682 40.709 39.000 0.045 0.000 1.322 153 F HN 0.041 nan 8.300 nan 0.000 0.479 154 K N 2.337 122.914 120.400 0.294 0.000 2.203 154 K HA 0.768 8.408 4.320 5.533 0.000 0.251 154 K C -1.565 175.223 176.600 0.314 0.000 0.944 154 K CA -0.932 55.458 56.287 0.172 0.000 0.829 154 K CB 2.749 35.321 32.500 0.121 0.000 1.125 154 K HN 0.841 nan 8.250 nan 0.000 0.430 155 I N 1.590 122.276 120.570 0.193 0.000 2.841 155 I HA 0.125 7.615 4.170 5.533 0.000 0.298 155 I C -1.271 174.912 176.117 0.111 0.000 1.304 155 I CA -0.767 60.645 61.300 0.186 0.000 1.019 155 I CB 1.955 40.110 38.000 0.258 0.000 1.282 155 I HN 0.762 nan 8.210 nan 0.000 0.432 156 D N 5.046 125.502 120.400 0.094 0.000 2.362 156 D HA 0.012 7.972 4.640 5.533 0.000 0.242 156 D C -0.122 176.250 176.300 0.119 0.000 1.132 156 D CA -0.204 53.847 54.000 0.085 0.000 0.907 156 D CB 1.473 42.308 40.800 0.058 0.000 1.195 156 D HN 0.442 nan 8.370 nan 0.000 0.429 157 D N 0.183 120.662 120.400 0.132 0.000 2.178 157 D HA -0.146 7.814 4.640 5.533 0.000 0.202 157 D C 1.733 178.179 176.300 0.244 0.000 0.974 157 D CA 0.985 55.077 54.000 0.153 0.000 0.841 157 D CB -0.170 40.695 40.800 0.109 0.000 0.953 157 D HN 0.564 nan 8.370 nan 0.000 0.478 158 H N 0.171 119.307 119.070 0.109 0.000 2.321 158 H HA -0.027 7.888 4.556 5.600 0.000 0.300 158 H C 2.195 177.679 175.328 0.259 0.000 1.087 158 H CA 1.129 57.302 56.048 0.207 0.000 1.319 158 H CB 0.319 30.168 29.762 0.145 0.000 1.379 158 H HN 0.039 nan 8.280 nan 0.000 0.501 159 S N 0.521 116.376 115.700 0.258 0.000 2.368 159 S HA -0.164 7.626 4.470 5.533 0.000 0.225 159 S C 2.458 177.117 174.600 0.098 0.000 1.030 159 S CA 0.862 59.134 58.200 0.120 0.000 0.999 159 S CB -0.258 62.962 63.200 0.034 0.000 0.844 159 S HN 0.495 nan 8.310 nan 0.000 0.459 160 A N 0.753 123.656 122.820 0.138 0.000 1.877 160 A HA -0.175 7.465 4.320 5.533 0.000 0.216 160 A C 1.840 179.524 177.584 0.167 0.000 1.186 160 A CA 1.674 53.786 52.037 0.126 0.000 0.620 160 A CB -1.172 17.909 19.000 0.134 0.000 0.822 160 A HN 0.725 nan 8.150 nan 0.000 0.443 161 W N 1.017 122.325 121.300 0.014 0.000 2.333 161 W HA -0.217 4.407 4.660 -0.060 0.000 0.316 161 W C 2.325 178.845 176.519 0.001 0.000 1.215 161 W CA 2.132 59.475 57.345 -0.004 0.000 1.278 161 W CB -0.337 29.093 29.460 -0.050 0.000 1.154 161 W HN 0.267 nan 8.180 nan 0.000 0.486 162 R N -0.052 120.327 120.500 -0.202 0.000 2.081 162 R HA -0.166 7.495 4.340 5.533 0.000 0.235 162 R C 2.337 178.483 176.300 -0.257 0.000 1.131 162 R CA 1.956 57.784 56.100 -0.453 0.000 0.960 162 R CB -1.058 29.103 30.300 -0.232 0.000 0.856 162 R HN 0.324 nan 8.270 nan 0.000 0.436 163 L N 0.593 121.750 121.223 -0.109 0.000 2.027 163 L HA -0.172 7.488 4.340 5.533 0.000 0.206 163 L C 2.443 179.339 176.870 0.042 0.000 1.074 163 L CA 1.174 55.994 54.840 -0.033 0.000 0.745 163 L CB -0.411 41.597 42.059 -0.086 0.000 0.898 163 L HN 0.173 nan 8.230 nan 0.000 0.433 164 L N -0.663 120.585 121.223 0.042 0.000 2.083 164 L HA -0.177 7.483 4.340 5.533 0.000 0.209 164 L C 2.359 179.230 176.870 0.002 0.000 1.083 164 L CA 0.995 55.884 54.840 0.081 0.000 0.752 164 L CB -0.359 41.765 42.059 0.108 0.000 0.899 164 L HN 0.266 nan 8.230 nan 0.000 0.433 165 E N -0.028 120.097 120.200 -0.124 0.000 2.478 165 E HA 0.048 7.718 4.350 5.533 0.000 0.194 165 E C 1.278 177.789 176.600 -0.149 0.000 1.045 165 E CA 0.692 56.990 56.400 -0.170 0.000 0.868 165 E CB 0.280 29.754 29.700 -0.377 0.000 0.885 165 E HN 0.440 nan 8.360 nan 0.000 0.505 166 G N 2.042 110.774 108.800 -0.114 0.000 2.273 166 G HA2 -0.283 6.997 3.960 5.533 0.000 0.280 166 G HA3 -0.283 6.997 3.960 5.533 0.000 0.280 166 G C 0.832 175.659 174.900 -0.122 0.000 1.047 166 G CA 0.563 45.616 45.100 -0.079 0.000 0.869 166 G HN 0.314 nan 8.290 nan 0.000 0.502 167 L N -0.938 120.163 121.223 -0.204 0.000 2.179 167 L HA 0.174 7.834 4.340 5.533 0.000 0.208 167 L C 1.195 177.986 176.870 -0.132 0.000 1.096 167 L CA 0.769 55.483 54.840 -0.210 0.000 0.779 167 L CB -0.528 41.310 42.059 -0.370 0.000 0.922 167 L HN 0.448 nan 8.230 nan 0.000 0.443 168 D N 0.000 120.336 120.400 -0.106 0.000 6.856 168 D HA 0.000 7.960 4.640 5.533 0.000 0.175 168 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 168 D CB 0.000 40.773 40.800 -0.044 0.000 0.688 168 D HN 0.000 nan 8.370 nan 0.000 0.683