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 2wmc_1_F DATA FIRST_RESID 52 DATA SEQUENCE PHLLENSWTF WFDTXXXXXX XXAWGSSMRP IYTFSTVEEF WSIYNNIHHP DATA SEQUENCE GKLAVGADFY CFKHKIEPKW EDPICANGGK WTANYPKGKS DTSWLYTLLA DATA SEQUENCE MIGEQFDHGD EICGAVVNVR GRAEKISIWT KNASNEAAQV SIGKQWKEFL DATA SEQUENCE DYNETMGFIF HDDXXXXXXX AKNKYVV 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 52 P HA 0.000 nan 4.420 nan 0.000 0.216 52 P C 0.000 177.364 177.300 0.107 0.000 1.155 52 P CA 0.000 63.160 63.100 0.101 0.000 0.800 52 P CB 0.000 31.780 31.700 0.133 0.000 0.726 53 H N 0.415 119.529 119.070 0.073 0.000 2.690 53 H HA 0.573 5.129 4.556 0.000 0.000 0.289 53 H C -0.458 174.915 175.328 0.074 0.000 1.089 53 H CA -0.367 55.721 56.048 0.068 0.000 1.299 53 H CB -0.133 29.675 29.762 0.078 0.000 1.405 53 H HN 0.046 nan 8.280 nan 0.000 0.463 54 L N 6.515 127.862 121.223 0.206 0.000 2.292 54 L HA 0.252 4.592 4.340 -0.000 0.000 0.284 54 L C -0.336 176.663 176.870 0.215 0.000 1.065 54 L CA -0.612 54.334 54.840 0.176 0.000 0.806 54 L CB 1.117 43.229 42.059 0.088 0.000 1.175 54 L HN 0.489 nan 8.230 nan 0.000 0.431 55 L N 2.598 123.935 121.223 0.191 0.000 2.375 55 L HA 0.222 4.562 4.340 -0.000 0.000 0.271 55 L C 1.406 178.359 176.870 0.138 0.000 1.107 55 L CA -0.405 54.541 54.840 0.177 0.000 0.806 55 L CB 0.850 43.042 42.059 0.222 0.000 1.146 55 L HN 0.629 nan 8.230 nan 0.000 0.447 56 E N 0.819 121.097 120.200 0.130 0.000 2.118 56 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 56 E C 0.044 176.663 176.600 0.032 0.000 0.992 56 E CA 1.077 57.524 56.400 0.078 0.000 0.804 56 E CB 0.051 29.799 29.700 0.079 0.000 0.741 56 E HN 0.522 nan 8.360 nan 0.000 0.458 57 N N -0.063 118.673 118.700 0.060 0.000 2.335 57 N HA 0.218 4.958 4.740 -0.000 0.000 0.304 57 N C -1.133 174.254 175.510 -0.206 0.000 1.135 57 N CA -0.258 52.681 53.050 -0.185 0.000 0.817 57 N CB 2.183 40.349 38.487 -0.536 0.000 1.294 57 N HN -0.168 nan 8.380 nan 0.000 0.497 58 S N 0.554 116.035 115.700 -0.365 0.000 2.554 58 S HA 0.532 5.002 4.470 -0.000 0.000 0.278 58 S C -0.936 173.291 174.600 -0.622 0.000 1.242 58 S CA -0.503 57.485 58.200 -0.355 0.000 1.051 58 S CB 0.603 63.614 63.200 -0.315 0.000 0.986 58 S HN 0.349 nan 8.310 nan 0.000 0.502 59 W N 0.503 121.391 121.300 -0.688 0.000 2.950 59 W HA 0.537 5.197 4.660 0.000 0.000 0.340 59 W C -0.494 175.588 176.519 -0.728 0.000 1.139 59 W CA -0.633 56.282 57.345 -0.718 0.000 1.188 59 W CB 1.263 30.125 29.460 -0.997 0.000 1.426 59 W HN 0.339 nan 8.180 nan 0.000 0.531 60 T N 2.184 116.722 114.554 -0.027 0.000 2.848 60 T HA 0.482 4.832 4.350 -0.000 0.000 0.285 60 T C -1.131 173.727 174.700 0.263 0.000 0.995 60 T CA -0.627 61.502 62.100 0.049 0.000 0.970 60 T CB 0.732 69.665 68.868 0.110 0.000 0.976 60 T HN -0.040 nan 8.240 nan 0.000 0.441 61 F N 2.124 122.310 119.950 0.393 0.000 2.427 61 F HA 0.549 5.077 4.527 0.000 0.000 0.352 61 F C -0.308 175.695 175.800 0.338 0.000 1.100 61 F CA -1.024 57.239 58.000 0.440 0.000 1.191 61 F CB 0.605 39.963 39.000 0.597 0.000 1.128 61 F HN 0.506 nan 8.300 nan 0.000 0.533 62 W N 2.789 124.411 121.300 0.537 0.000 2.761 62 W HA 0.712 5.372 4.660 -0.000 0.000 0.340 62 W C -0.437 176.414 176.519 0.553 0.000 1.072 62 W CA -1.052 56.527 57.345 0.390 0.000 1.215 62 W CB 0.805 30.338 29.460 0.122 0.000 1.420 62 W HN 0.467 nan 8.180 nan 0.000 0.519 63 F N 1.407 121.704 119.950 0.579 0.000 2.546 63 F HA 0.783 5.309 4.527 -0.000 0.000 0.320 63 F C -1.108 174.860 175.800 0.280 0.000 1.076 63 F CA -0.890 57.368 58.000 0.429 0.000 0.928 63 F CB 1.834 40.980 39.000 0.242 0.000 1.189 63 F HN 0.368 nan 8.300 nan 0.000 0.465 64 D N 0.283 120.811 120.400 0.213 0.000 2.654 64 D HA 0.609 5.249 4.640 -0.000 0.000 0.231 64 D C -0.685 175.632 176.300 0.028 0.000 1.239 64 D CA 0.433 54.480 54.000 0.078 0.000 0.790 64 D CB 2.534 43.360 40.800 0.043 0.000 1.480 64 D HN 0.869 nan 8.370 nan 0.000 0.442 75 W N 0.798 122.074 121.300 -0.040 0.000 2.238 75 W HA 0.451 5.111 4.660 -0.000 0.000 0.321 75 W C 1.155 177.624 176.519 -0.084 0.000 1.293 75 W CA 1.568 58.875 57.345 -0.064 0.000 1.204 75 W CB 0.644 30.044 29.460 -0.099 0.000 1.167 75 W HN 2.294 nan 8.180 nan 0.000 0.553 76 G N 3.377 111.351 108.800 -1.376 0.000 2.305 76 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.287 76 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.287 76 G C 0.771 175.259 174.900 -0.686 0.000 1.036 76 G CA 0.727 44.819 45.100 -1.679 0.000 0.887 76 G HN 1.217 nan 8.290 nan 0.000 0.505 77 S N -0.689 114.773 115.700 -0.398 0.000 2.458 77 S HA 0.345 4.815 4.470 -0.000 0.000 0.223 77 S C 2.101 176.604 174.600 -0.162 0.000 1.019 77 S CA 1.649 59.734 58.200 -0.192 0.000 0.937 77 S CB -0.063 63.074 63.200 -0.105 0.000 0.788 77 S HN 1.447 nan 8.310 nan 0.000 0.511 78 S N 0.042 115.621 115.700 -0.202 0.000 2.634 78 S HA 0.419 4.889 4.470 -0.000 0.000 0.221 78 S C 0.334 174.872 174.600 -0.104 0.000 0.952 78 S CA -0.372 57.752 58.200 -0.126 0.000 0.930 78 S CB -0.465 62.666 63.200 -0.114 0.000 0.780 78 S HN 0.555 nan 8.310 nan 0.000 0.498 79 M N 3.015 122.528 119.600 -0.145 0.000 2.162 79 M HA 0.297 4.777 4.480 -0.000 0.000 0.356 79 M C -0.096 176.252 176.300 0.081 0.000 1.303 79 M CA -0.122 55.140 55.300 -0.063 0.000 1.116 79 M CB 0.616 33.091 32.600 -0.208 0.000 1.632 79 M HN 0.276 nan 8.290 nan 0.000 0.469 80 R N 7.091 127.675 120.500 0.140 0.000 2.686 80 R HA 0.671 5.011 4.340 -0.000 0.000 0.286 80 R C -2.946 173.350 176.300 -0.007 0.000 0.969 80 R CA -1.597 54.546 56.100 0.072 0.000 0.898 80 R CB 2.180 32.492 30.300 0.019 0.000 1.183 80 R HN 0.332 nan 8.270 nan 0.000 0.456 81 P HA 0.222 nan 4.420 nan 0.000 0.286 81 P C -0.299 176.847 177.300 -0.256 0.000 1.261 81 P CA -0.367 62.270 63.100 -0.772 0.000 0.821 81 P CB 1.563 32.353 31.700 -1.518 0.000 1.013 82 I N 1.879 122.428 120.570 -0.034 0.000 3.445 82 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 82 I C 0.099 176.384 176.117 0.279 0.000 1.198 82 I CA 0.642 62.040 61.300 0.165 0.000 1.417 82 I CB 0.087 38.276 38.000 0.316 0.000 1.205 82 I HN 0.350 nan 8.210 nan 0.000 0.448 83 Y N -1.150 119.236 120.300 0.143 0.000 2.583 83 Y HA 0.390 4.940 4.550 0.000 0.000 0.330 83 Y C -1.351 174.658 175.900 0.182 0.000 1.185 83 Y CA -1.050 57.166 58.100 0.193 0.000 1.107 83 Y CB 1.098 39.749 38.460 0.319 0.000 1.344 83 Y HN -0.286 nan 8.280 nan 0.000 0.463 84 T N 6.764 120.938 114.554 -0.633 0.000 2.840 84 T HA 0.599 4.949 4.350 -0.000 0.000 0.287 84 T C -1.391 172.963 174.700 -0.578 0.000 0.991 84 T CA -0.425 61.382 62.100 -0.489 0.000 0.964 84 T CB 0.115 68.727 68.868 -0.426 0.000 0.954 84 T HN 0.435 nan 8.240 nan 0.000 0.438 85 F N 0.418 120.240 119.950 -0.213 0.000 2.508 85 F HA 0.775 5.302 4.527 0.000 0.000 0.325 85 F C 0.515 176.348 175.800 0.056 0.000 1.090 85 F CA -1.099 56.905 58.000 0.006 0.000 0.945 85 F CB 1.514 40.691 39.000 0.295 0.000 1.156 85 F HN 0.375 nan 8.300 nan 0.000 0.463 86 S N -0.117 115.696 115.700 0.189 0.000 2.666 86 S HA 0.172 4.642 4.470 -0.000 0.000 0.239 86 S C 0.248 174.975 174.600 0.211 0.000 1.031 86 S CA 0.291 58.565 58.200 0.122 0.000 1.015 86 S CB 0.168 63.375 63.200 0.012 0.000 0.981 86 S HN 0.976 nan 8.310 nan 0.000 0.547 87 T N -1.726 113.004 114.554 0.292 0.000 2.906 87 T HA 0.576 4.926 4.350 -0.000 0.000 0.295 87 T C 1.020 175.868 174.700 0.246 0.000 1.075 87 T CA -0.612 61.637 62.100 0.248 0.000 1.005 87 T CB 1.437 70.433 68.868 0.214 0.000 1.136 87 T HN -0.220 nan 8.240 nan 0.000 0.498 88 V N 1.639 121.646 119.914 0.155 0.000 2.407 88 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 88 V C 2.540 178.762 176.094 0.213 0.000 1.055 88 V CA 2.169 64.501 62.300 0.052 0.000 1.049 88 V CB -0.959 30.778 31.823 -0.144 0.000 0.662 88 V HN 0.919 nan 8.190 nan 0.000 0.455 89 E N 0.058 120.400 120.200 0.236 0.000 2.106 89 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 89 E C 2.170 178.916 176.600 0.243 0.000 0.984 89 E CA 1.143 57.695 56.400 0.254 0.000 0.806 89 E CB -0.233 29.585 29.700 0.197 0.000 0.750 89 E HN 0.648 nan 8.360 nan 0.000 0.458 90 E N -0.542 119.810 120.200 0.254 0.000 2.208 90 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 90 E C 1.535 178.263 176.600 0.215 0.000 0.988 90 E CA 0.354 56.935 56.400 0.303 0.000 0.828 90 E CB -0.096 29.870 29.700 0.445 0.000 0.763 90 E HN 0.221 nan 8.360 nan 0.000 0.478 91 F N -0.033 119.856 119.950 -0.102 0.000 2.060 91 F HA -0.169 4.358 4.527 0.000 0.000 0.295 91 F C 1.583 177.197 175.800 -0.309 0.000 1.120 91 F CA 1.558 59.206 58.000 -0.587 0.000 1.205 91 F CB -0.581 37.913 39.000 -0.842 0.000 0.986 91 F HN 0.007 nan 8.300 nan 0.000 0.470 92 W N 1.088 122.272 121.300 -0.192 0.000 2.338 92 W HA -0.211 4.449 4.660 -0.000 0.000 0.304 92 W C 2.991 179.426 176.519 -0.140 0.000 1.212 92 W CA 1.675 58.892 57.345 -0.213 0.000 1.264 92 W CB -0.807 28.653 29.460 0.000 0.000 1.142 92 W HN 0.188 nan 8.180 nan 0.000 0.512 93 S N 0.121 115.899 115.700 0.130 0.000 2.368 93 S HA -0.226 4.243 4.470 -0.000 0.000 0.225 93 S C 1.728 176.292 174.600 -0.060 0.000 1.030 93 S CA 1.285 59.512 58.200 0.045 0.000 0.999 93 S CB -0.825 62.392 63.200 0.028 0.000 0.844 93 S HN 0.199 nan 8.310 nan 0.000 0.459 94 I N 0.673 121.155 120.570 -0.147 0.000 2.500 94 I HA 0.078 4.248 4.170 -0.000 0.000 0.252 94 I C 2.041 178.054 176.117 -0.174 0.000 1.142 94 I CA 0.419 61.584 61.300 -0.225 0.000 1.451 94 I CB -0.715 37.088 38.000 -0.328 0.000 1.093 94 I HN 0.363 nan 8.210 nan 0.000 0.430 95 Y N 0.965 121.081 120.300 -0.306 0.000 2.314 95 Y HA -0.090 4.460 4.550 -0.000 0.000 0.293 95 Y C 2.027 177.878 175.900 -0.081 0.000 1.129 95 Y CA 1.551 59.453 58.100 -0.331 0.000 1.201 95 Y CB -0.306 37.686 38.460 -0.780 0.000 0.999 95 Y HN 0.197 nan 8.280 nan 0.000 0.541 96 N N 0.092 118.851 118.700 0.099 0.000 2.422 96 N HA -0.073 4.667 4.740 -0.000 0.000 0.181 96 N C 0.297 175.757 175.510 -0.083 0.000 1.080 96 N CA 0.549 53.662 53.050 0.105 0.000 0.893 96 N CB -0.114 38.473 38.487 0.166 0.000 0.973 96 N HN 0.365 nan 8.380 nan 0.000 0.456 97 N N 0.184 118.796 118.700 -0.147 0.000 2.238 97 N HA 0.265 5.005 4.740 -0.000 0.000 0.222 97 N C -0.536 174.808 175.510 -0.277 0.000 1.133 97 N CA 0.097 53.033 53.050 -0.189 0.000 0.854 97 N CB 1.385 39.778 38.487 -0.156 0.000 1.041 97 N HN 0.195 nan 8.380 nan 0.000 0.510 98 I N -0.342 120.023 120.570 -0.342 0.000 2.802 98 I HA 0.162 4.332 4.170 -0.000 0.000 0.298 98 I C -0.287 175.575 176.117 -0.424 0.000 1.176 98 I CA -0.811 60.230 61.300 -0.432 0.000 1.025 98 I CB 2.275 40.006 38.000 -0.450 0.000 1.243 98 I HN -0.019 nan 8.210 nan 0.000 0.424 99 H N 4.477 123.325 119.070 -0.371 0.000 3.034 99 H HA 0.051 4.606 4.556 -0.000 0.000 0.324 99 H C -0.456 174.756 175.328 -0.193 0.000 1.015 99 H CA 0.063 55.924 56.048 -0.312 0.000 1.429 99 H CB 0.212 29.802 29.762 -0.286 0.000 1.429 99 H HN 0.309 nan 8.280 nan 0.000 0.585 100 H N 5.167 124.199 119.070 -0.063 0.000 2.690 100 H HA -0.018 4.538 4.556 -0.000 0.000 0.365 100 H C -1.306 173.984 175.328 -0.063 0.000 1.142 100 H CA -2.503 53.531 56.048 -0.023 0.000 1.417 100 H CB 0.235 30.021 29.762 0.041 0.000 1.446 100 H HN 0.614 nan 8.280 nan 0.000 0.599 101 P HA -0.140 nan 4.420 nan 0.000 0.220 101 P C 1.393 178.667 177.300 -0.043 0.000 1.144 101 P CA 1.668 64.717 63.100 -0.086 0.000 0.800 101 P CB -0.121 31.481 31.700 -0.164 0.000 0.772 102 G N -0.528 108.287 108.800 0.025 0.000 2.509 102 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.218 102 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.218 102 G C 1.449 176.329 174.900 -0.032 0.000 1.124 102 G CA 1.116 46.225 45.100 0.016 0.000 0.776 102 G HN 0.493 nan 8.290 nan 0.000 0.547 103 K N -0.141 120.213 120.400 -0.076 0.000 2.501 103 K HA 0.641 4.961 4.320 -0.000 0.000 0.204 103 K C 0.425 176.787 176.600 -0.397 0.000 1.067 103 K CA -0.354 55.828 56.287 -0.174 0.000 1.060 103 K CB -0.106 32.334 32.500 -0.099 0.000 0.873 103 K HN 0.268 nan 8.250 nan 0.000 0.540 104 L N 1.088 122.130 121.223 -0.301 0.000 2.421 104 L HA 0.664 5.004 4.340 -0.000 0.000 0.263 104 L C 0.974 177.710 176.870 -0.223 0.000 1.122 104 L CA -1.192 53.447 54.840 -0.334 0.000 0.804 104 L CB 1.717 43.640 42.059 -0.226 0.000 1.150 104 L HN 0.321 nan 8.230 nan 0.000 0.457 105 A N 1.592 124.292 122.820 -0.200 0.000 2.445 105 A HA 0.317 4.637 4.320 -0.000 0.000 0.242 105 A C -0.100 177.434 177.584 -0.082 0.000 1.075 105 A CA -0.394 51.567 52.037 -0.127 0.000 0.777 105 A CB 0.293 19.232 19.000 -0.102 0.000 1.013 105 A HN 0.412 nan 8.150 nan 0.000 0.493 106 V N 2.416 122.296 119.914 -0.057 0.000 2.450 106 V HA 0.419 4.539 4.120 -0.000 0.000 0.281 106 V C 1.469 177.554 176.094 -0.014 0.000 1.019 106 V CA 1.836 64.118 62.300 -0.030 0.000 1.062 106 V CB -0.092 31.721 31.823 -0.017 0.000 0.979 106 V HN 1.866 nan 8.190 nan 0.000 0.477 107 G N 4.058 112.856 108.800 -0.003 0.000 2.179 107 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.220 107 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.220 107 G C 0.312 175.219 174.900 0.012 0.000 0.990 107 G CA 0.004 45.114 45.100 0.016 0.000 0.646 107 G HN 1.367 nan 8.290 nan 0.000 0.517 108 A N 0.094 122.906 122.820 -0.014 0.000 2.340 108 A HA 0.633 4.952 4.320 -0.000 0.000 0.268 108 A C -0.278 177.297 177.584 -0.014 0.000 1.100 108 A CA 0.058 52.086 52.037 -0.015 0.000 0.803 108 A CB 0.565 19.535 19.000 -0.050 0.000 1.043 108 A HN 0.216 nan 8.150 nan 0.000 0.488 109 D N 0.588 120.999 120.400 0.018 0.000 2.649 109 D HA 0.467 5.107 4.640 -0.000 0.000 0.249 109 D C -1.629 174.712 176.300 0.069 0.000 1.112 109 D CA 0.111 54.084 54.000 -0.046 0.000 0.850 109 D CB 1.680 42.453 40.800 -0.046 0.000 1.399 109 D HN 0.271 nan 8.370 nan 0.000 0.503 110 F N 2.679 122.457 119.950 -0.287 0.000 2.427 110 F HA 0.395 4.922 4.527 0.000 0.000 0.348 110 F C -1.395 174.360 175.800 -0.075 0.000 1.125 110 F CA -1.046 56.896 58.000 -0.098 0.000 0.989 110 F CB 0.554 39.464 39.000 -0.150 0.000 1.165 110 F HN 0.172 nan 8.300 nan 0.000 0.442 111 Y N 3.872 124.242 120.300 0.117 0.000 2.420 111 Y HA 0.531 5.081 4.550 -0.000 0.000 0.334 111 Y C -0.158 175.978 175.900 0.393 0.000 1.094 111 Y CA -0.808 57.445 58.100 0.254 0.000 1.126 111 Y CB 1.798 40.333 38.460 0.126 0.000 1.217 111 Y HN 0.636 nan 8.280 nan 0.000 0.462 112 C N 5.152 124.899 119.300 0.744 0.000 2.478 112 C HA 0.713 5.173 4.460 -0.000 0.000 0.334 112 C C -1.505 173.828 174.990 0.571 0.000 1.106 112 C CA -0.853 58.510 59.018 0.576 0.000 1.363 112 C CB -1.685 26.245 27.740 0.317 0.000 1.941 112 C HN 0.665 nan 8.230 nan 0.000 0.436 113 F N 3.517 123.689 119.950 0.370 0.000 2.561 113 F HA 0.545 5.072 4.527 -0.000 0.000 0.321 113 F C 0.567 176.498 175.800 0.219 0.000 1.065 113 F CA -0.751 57.413 58.000 0.273 0.000 0.934 113 F CB 1.502 40.519 39.000 0.028 0.000 1.215 113 F HN 0.406 nan 8.300 nan 0.000 0.471 114 K N 1.298 121.706 120.400 0.014 0.000 2.485 114 K HA -0.037 4.283 4.320 -0.000 0.000 0.277 114 K C 0.247 176.799 176.600 -0.079 0.000 0.990 114 K CA 0.025 56.043 56.287 -0.449 0.000 0.994 114 K CB 0.136 32.263 32.500 -0.621 0.000 0.906 114 K HN 0.672 nan 8.250 nan 0.000 0.488 115 H N 1.640 120.553 119.070 -0.261 0.000 3.115 115 H HA -0.206 4.350 4.556 -0.000 0.000 0.324 115 H C 1.136 176.443 175.328 -0.036 0.000 1.007 115 H CA 1.811 57.793 56.048 -0.110 0.000 1.385 115 H CB 0.409 30.066 29.762 -0.175 0.000 1.351 115 H HN 0.794 nan 8.280 nan 0.000 0.592 116 K N 2.830 123.015 120.400 -0.359 0.000 3.578 116 K HA -0.192 4.128 4.320 -0.000 0.000 0.268 116 K C 0.344 176.898 176.600 -0.077 0.000 0.986 116 K CA 1.270 57.357 56.287 -0.333 0.000 1.133 116 K CB -2.357 29.938 32.500 -0.342 0.000 1.317 116 K HN 0.646 nan 8.250 nan 0.000 0.517 117 I N 2.842 123.412 120.570 -0.000 0.000 2.322 117 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 117 I C 0.572 176.630 176.117 -0.100 0.000 1.060 117 I CA -0.492 60.819 61.300 0.019 0.000 1.309 117 I CB 1.228 39.300 38.000 0.120 0.000 1.415 117 I HN 0.343 nan 8.210 nan 0.000 0.492 118 E N 8.788 128.852 120.200 -0.226 0.000 2.344 118 E HA 0.115 4.465 4.350 -0.000 0.000 0.270 118 E C -1.933 174.202 176.600 -0.775 0.000 1.021 118 E CA -1.580 54.446 56.400 -0.623 0.000 0.887 118 E CB 0.605 30.077 29.700 -0.381 0.000 0.997 118 E HN 0.354 nan 8.360 nan 0.000 0.429 119 P HA 0.062 nan 4.420 nan 0.000 0.225 119 P C -0.997 175.741 177.300 -0.937 0.000 1.768 119 P CA 0.308 62.356 63.100 -1.753 0.000 0.943 119 P CB -0.076 29.991 31.700 -2.722 0.000 1.936 120 K N 0.052 120.227 120.400 -0.376 0.000 2.378 120 K HA 0.232 4.552 4.320 -0.000 0.000 0.252 120 K C 0.447 177.136 176.600 0.148 0.000 0.931 120 K CA -0.764 55.469 56.287 -0.089 0.000 0.794 120 K CB 1.303 33.763 32.500 -0.067 0.000 1.181 120 K HN -0.040 nan 8.250 nan 0.000 0.425 121 W N 2.174 123.464 121.300 -0.018 0.000 2.359 121 W HA -0.160 4.500 4.660 -0.000 0.000 0.275 121 W C 1.097 177.588 176.519 -0.045 0.000 1.217 121 W CA 1.182 58.416 57.345 -0.186 0.000 1.196 121 W CB -0.228 29.032 29.460 -0.334 0.000 1.129 121 W HN 0.662 nan 8.180 nan 0.000 0.566 122 E N -0.306 120.000 120.200 0.177 0.000 2.474 122 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 122 E C -0.195 176.455 176.600 0.082 0.000 1.039 122 E CA -0.008 56.463 56.400 0.119 0.000 0.881 122 E CB -0.413 29.341 29.700 0.091 0.000 0.970 122 E HN 0.123 nan 8.360 nan 0.000 0.486 123 D N 2.300 122.750 120.400 0.083 0.000 2.455 123 D HA 0.003 4.643 4.640 -0.000 0.000 0.241 123 D C -1.553 174.793 176.300 0.076 0.000 1.138 123 D CA -1.644 52.390 54.000 0.056 0.000 0.877 123 D CB 1.377 42.203 40.800 0.042 0.000 1.187 123 D HN -0.269 nan 8.370 nan 0.000 0.451 124 P HA -0.172 nan 4.420 nan 0.000 0.216 124 P C 1.133 178.465 177.300 0.053 0.000 1.154 124 P CA 1.288 64.413 63.100 0.042 0.000 0.865 124 P CB 0.100 31.814 31.700 0.024 0.000 0.789 125 I N -2.286 118.322 120.570 0.065 0.000 2.617 125 I HA -0.154 4.016 4.170 -0.000 0.000 0.256 125 I C 1.860 178.047 176.117 0.117 0.000 1.167 125 I CA 0.982 62.325 61.300 0.072 0.000 1.469 125 I CB -0.295 37.744 38.000 0.066 0.000 1.098 125 I HN 0.006 nan 8.210 nan 0.000 0.436 126 C N 0.258 119.664 119.300 0.177 0.000 2.735 126 C HA 0.279 4.739 4.460 -0.000 0.000 0.271 126 C C 3.027 178.173 174.990 0.260 0.000 1.281 126 C CA 0.188 59.388 59.018 0.302 0.000 1.719 126 C CB -0.708 27.313 27.740 0.469 0.000 2.024 126 C HN 0.540 nan 8.230 nan 0.000 0.566 127 A N 1.773 124.688 122.820 0.158 0.000 1.903 127 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 127 A C 1.598 179.211 177.584 0.049 0.000 1.191 127 A CA 2.145 54.247 52.037 0.109 0.000 0.638 127 A CB -0.430 18.606 19.000 0.061 0.000 0.823 127 A HN 0.622 nan 8.150 nan 0.000 0.451 128 N N -0.479 118.220 118.700 -0.001 0.000 2.238 128 N HA 0.230 4.970 4.740 -0.000 0.000 0.222 128 N C 0.535 175.934 175.510 -0.185 0.000 1.133 128 N CA 0.711 53.714 53.050 -0.078 0.000 0.854 128 N CB 0.475 38.929 38.487 -0.056 0.000 1.041 128 N HN 0.469 nan 8.380 nan 0.000 0.510 129 G N -1.501 107.172 108.800 -0.211 0.000 2.671 129 G HA2 0.704 4.664 3.960 -0.000 0.000 0.275 129 G HA3 0.704 4.664 3.960 -0.000 0.000 0.275 129 G C 0.089 174.460 174.900 -0.882 0.000 1.368 129 G CA -0.179 44.686 45.100 -0.393 0.000 1.044 129 G HN 0.190 nan 8.290 nan 0.000 0.543 130 G N -1.449 106.738 108.800 -1.022 0.000 2.846 130 G HA2 0.666 4.626 3.960 -0.000 0.000 0.299 130 G HA3 0.666 4.626 3.960 -0.000 0.000 0.299 130 G C -1.427 172.737 174.900 -1.226 0.000 1.242 130 G CA -0.392 43.754 45.100 -1.590 0.000 0.800 130 G HN 0.944 nan 8.290 nan 0.000 0.538 131 K N -1.286 118.357 120.400 -1.262 0.000 2.542 131 K HA 0.479 4.799 4.320 -0.000 0.000 0.259 131 K C -2.077 174.353 176.600 -0.283 0.000 0.932 131 K CA -0.930 55.059 56.287 -0.496 0.000 0.820 131 K CB 1.863 34.150 32.500 -0.356 0.000 1.345 131 K HN 0.480 nan 8.250 nan 0.000 0.432 132 W N 1.634 123.075 121.300 0.235 0.000 2.417 132 W HA 0.413 5.073 4.660 -0.000 0.000 0.317 132 W C -0.434 176.350 176.519 0.442 0.000 1.121 132 W CA -0.348 57.228 57.345 0.385 0.000 1.208 132 W CB 2.399 32.138 29.460 0.465 0.000 1.253 132 W HN 0.413 nan 8.180 nan 0.000 0.533 133 T N 2.580 117.564 114.554 0.715 0.000 2.841 133 T HA 0.640 4.990 4.350 -0.000 0.000 0.285 133 T C -0.699 174.199 174.700 0.330 0.000 0.991 133 T CA -0.577 61.849 62.100 0.543 0.000 0.966 133 T CB 1.259 70.336 68.868 0.348 0.000 0.962 133 T HN 0.449 nan 8.240 nan 0.000 0.438 134 A N 3.877 126.829 122.820 0.221 0.000 2.318 134 A HA 0.754 5.074 4.320 -0.000 0.000 0.324 134 A C -0.237 177.385 177.584 0.064 0.000 1.170 134 A CA -0.865 51.005 52.037 -0.277 0.000 0.810 134 A CB 0.607 19.185 19.000 -0.703 0.000 1.198 134 A HN 0.732 nan 8.150 nan 0.000 0.484 135 N N 0.952 119.671 118.700 0.032 0.000 2.399 135 N HA 0.572 5.312 4.740 -0.000 0.000 0.295 135 N C -1.602 173.818 175.510 -0.150 0.000 1.048 135 N CA 0.191 53.294 53.050 0.087 0.000 0.886 135 N CB 1.400 39.961 38.487 0.123 0.000 1.185 135 N HN 0.611 nan 8.380 nan 0.000 0.487 136 Y N 0.203 120.610 120.300 0.178 0.000 2.545 136 Y HA 0.420 4.970 4.550 -0.000 0.000 0.348 136 Y C -2.002 173.954 175.900 0.094 0.000 1.002 136 Y CA -1.872 56.313 58.100 0.141 0.000 1.039 136 Y CB 1.731 40.275 38.460 0.139 0.000 1.271 136 Y HN 0.384 nan 8.280 nan 0.000 0.467 137 P HA 0.051 nan 4.420 nan 0.000 0.272 137 P C -1.036 176.353 177.300 0.147 0.000 1.230 137 P CA -0.568 62.622 63.100 0.151 0.000 0.788 137 P CB 0.599 32.367 31.700 0.113 0.000 0.949 138 K N 1.793 122.251 120.400 0.097 0.000 2.402 138 K HA 0.294 4.614 4.320 -0.000 0.000 0.279 138 K C 0.939 177.575 176.600 0.060 0.000 1.082 138 K CA 1.207 57.537 56.287 0.071 0.000 1.080 138 K CB -1.500 31.028 32.500 0.048 0.000 0.899 138 K HN 0.692 nan 8.250 nan 0.000 0.469 139 G N 3.829 112.662 108.800 0.054 0.000 2.130 139 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 139 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 139 G C 0.238 175.166 174.900 0.046 0.000 0.999 139 G CA 0.248 45.372 45.100 0.039 0.000 0.686 139 G HN 0.614 nan 8.290 nan 0.000 0.515 140 K N -0.025 120.411 120.400 0.059 0.000 2.536 140 K HA 0.251 4.571 4.320 -0.000 0.000 0.203 140 K C 1.653 178.229 176.600 -0.040 0.000 1.063 140 K CA 0.593 56.917 56.287 0.062 0.000 1.063 140 K CB 0.697 33.278 32.500 0.134 0.000 0.843 140 K HN 0.474 nan 8.250 nan 0.000 0.521 141 S N -1.012 114.605 115.700 -0.139 0.000 2.559 141 S HA 0.046 4.516 4.470 -0.000 0.000 0.226 141 S C 0.843 175.328 174.600 -0.192 0.000 1.000 141 S CA 0.012 57.946 58.200 -0.444 0.000 0.948 141 S CB 0.212 63.191 63.200 -0.368 0.000 0.870 141 S HN 0.019 nan 8.310 nan 0.000 0.497 142 D N 2.867 123.237 120.400 -0.050 0.000 2.116 142 D HA -0.080 4.560 4.640 -0.000 0.000 0.193 142 D C 1.780 178.093 176.300 0.021 0.000 0.998 142 D CA 2.045 56.073 54.000 0.048 0.000 0.836 142 D CB -0.668 40.185 40.800 0.087 0.000 0.951 142 D HN 0.419 nan 8.370 nan 0.000 0.449 143 T N -0.630 113.869 114.554 -0.091 0.000 2.904 143 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 143 T C 2.017 176.509 174.700 -0.347 0.000 1.059 143 T CA 1.012 62.966 62.100 -0.243 0.000 1.137 143 T CB -0.129 68.558 68.868 -0.303 0.000 0.879 143 T HN 0.014 nan 8.240 nan 0.000 0.467 144 S N 0.102 115.680 115.700 -0.202 0.000 2.436 144 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 144 S C 1.539 176.249 174.600 0.183 0.000 1.014 144 S CA 0.222 58.384 58.200 -0.063 0.000 0.950 144 S CB -0.246 62.849 63.200 -0.176 0.000 0.784 144 S HN 0.664 nan 8.310 nan 0.000 0.504 145 W N 1.888 123.177 121.300 -0.018 0.000 2.381 145 W HA -0.111 4.549 4.660 0.000 0.000 0.301 145 W C 1.760 178.389 176.519 0.183 0.000 1.205 145 W CA 0.569 57.989 57.345 0.126 0.000 1.285 145 W CB -0.294 29.231 29.460 0.110 0.000 1.133 145 W HN 0.292 nan 8.180 nan 0.000 0.521 146 L N 0.838 122.085 121.223 0.041 0.000 2.017 146 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 146 L C 2.405 179.286 176.870 0.018 0.000 1.073 146 L CA 1.967 56.757 54.840 -0.083 0.000 0.745 146 L CB -1.592 40.464 42.059 -0.005 0.000 0.894 146 L HN -0.036 nan 8.230 nan 0.000 0.432 147 Y N -0.149 120.118 120.300 -0.055 0.000 2.333 147 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 147 Y C 2.652 178.537 175.900 -0.024 0.000 1.144 147 Y CA 1.336 59.410 58.100 -0.044 0.000 1.228 147 Y CB -1.544 36.947 38.460 0.052 0.000 0.985 147 Y HN 0.256 nan 8.280 nan 0.000 0.542 148 T N 0.535 115.231 114.554 0.236 0.000 2.770 148 T HA -0.117 4.233 4.350 -0.000 0.000 0.263 148 T C 2.278 176.914 174.700 -0.106 0.000 1.039 148 T CA 1.071 63.320 62.100 0.248 0.000 1.142 148 T CB -0.559 68.527 68.868 0.364 0.000 0.868 148 T HN 0.173 nan 8.240 nan 0.000 0.435 149 L N 0.686 121.703 121.223 -0.342 0.000 1.971 149 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 149 L C 2.608 179.167 176.870 -0.518 0.000 1.072 149 L CA 1.523 56.070 54.840 -0.488 0.000 0.758 149 L CB -0.850 40.937 42.059 -0.454 0.000 0.889 149 L HN 0.265 nan 8.230 nan 0.000 0.433 150 L N -0.357 120.591 121.223 -0.458 0.000 2.043 150 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 150 L C 2.884 179.475 176.870 -0.466 0.000 1.075 150 L CA 1.347 55.883 54.840 -0.505 0.000 0.752 150 L CB -0.797 41.028 42.059 -0.390 0.000 0.891 150 L HN 0.300 nan 8.230 nan 0.000 0.432 151 A N -0.337 122.237 122.820 -0.411 0.000 1.873 151 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 151 A C 2.320 179.784 177.584 -0.199 0.000 1.186 151 A CA 1.639 53.367 52.037 -0.514 0.000 0.616 151 A CB -0.405 18.313 19.000 -0.470 0.000 0.823 151 A HN 0.301 nan 8.150 nan 0.000 0.442 152 M N -0.294 119.252 119.600 -0.091 0.000 2.059 152 M HA -0.105 4.375 4.480 -0.000 0.000 0.259 152 M C 2.277 178.411 176.300 -0.277 0.000 1.072 152 M CA 2.199 57.441 55.300 -0.097 0.000 1.117 152 M CB -0.643 31.729 32.600 -0.379 0.000 1.320 152 M HN 0.671 nan 8.290 nan 0.000 0.408 153 I N -2.409 117.778 120.570 -0.639 0.000 3.111 153 I HA 0.088 4.258 4.170 -0.000 0.000 0.272 153 I C 1.793 177.764 176.117 -0.244 0.000 1.268 153 I CA 1.152 62.079 61.300 -0.622 0.000 1.467 153 I CB -0.766 36.679 38.000 -0.924 0.000 1.087 153 I HN 0.187 nan 8.210 nan 0.000 0.467 154 G N 0.566 109.207 108.800 -0.266 0.000 2.880 154 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.209 154 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.209 154 G C 0.548 175.404 174.900 -0.074 0.000 1.157 154 G CA -0.054 44.930 45.100 -0.194 0.000 0.779 154 G HN 0.507 nan 8.290 nan 0.000 0.539 155 E N -0.135 120.076 120.200 0.019 0.000 2.328 155 E HA -0.249 4.101 4.350 -0.000 0.000 0.233 155 E C 0.979 177.615 176.600 0.060 0.000 1.219 155 E CA 0.794 57.259 56.400 0.108 0.000 0.717 155 E CB -1.813 27.953 29.700 0.110 0.000 1.210 155 E HN 0.692 nan 8.360 nan 0.000 0.381 156 Q N -1.165 118.616 119.800 -0.032 0.000 2.444 156 Q HA 0.065 4.404 4.340 -0.000 0.000 0.206 156 Q C 0.217 176.208 176.000 -0.015 0.000 0.948 156 Q CA 0.316 56.063 55.803 -0.094 0.000 0.946 156 Q CB 0.159 28.678 28.738 -0.365 0.000 1.027 156 Q HN 0.187 nan 8.270 nan 0.000 0.513 157 F N 1.119 121.184 119.950 0.193 0.000 2.420 157 F HA 0.057 4.584 4.527 -0.000 0.000 0.352 157 F C 1.105 176.957 175.800 0.087 0.000 1.108 157 F CA -0.584 57.523 58.000 0.179 0.000 1.162 157 F CB 0.943 40.045 39.000 0.170 0.000 1.118 157 F HN -0.118 nan 8.300 nan 0.000 0.510 158 D N 0.445 120.970 120.400 0.209 0.000 2.106 158 D HA -0.199 4.441 4.640 -0.000 0.000 0.191 158 D C 1.199 177.458 176.300 -0.068 0.000 0.997 158 D CA 1.712 55.723 54.000 0.017 0.000 0.834 158 D CB -0.120 40.646 40.800 -0.057 0.000 0.956 158 D HN 0.501 nan 8.370 nan 0.000 0.448 159 H N -0.284 118.870 119.070 0.140 0.000 2.638 159 H HA 0.299 4.855 4.556 -0.000 0.000 0.293 159 H C 1.511 176.894 175.328 0.092 0.000 1.316 159 H CA -0.006 56.092 56.048 0.083 0.000 1.099 159 H CB -0.009 29.778 29.762 0.041 0.000 1.515 159 H HN 0.084 nan 8.280 nan 0.000 0.505 160 G N 0.139 109.060 108.800 0.202 0.000 2.498 160 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 160 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 160 G C 1.225 176.197 174.900 0.120 0.000 1.119 160 G CA 0.198 45.423 45.100 0.207 0.000 0.766 160 G HN 0.347 nan 8.290 nan 0.000 0.552 161 D N 0.146 120.601 120.400 0.092 0.000 2.355 161 D HA 0.002 4.642 4.640 -0.000 0.000 0.218 161 D C 1.832 178.152 176.300 0.033 0.000 1.004 161 D CA 0.323 54.353 54.000 0.050 0.000 0.880 161 D CB 0.243 41.067 40.800 0.040 0.000 0.911 161 D HN 0.227 nan 8.370 nan 0.000 0.528 162 E N 0.123 120.349 120.200 0.043 0.000 2.478 162 E HA 0.098 4.448 4.350 -0.000 0.000 0.194 162 E C 0.825 177.426 176.600 0.001 0.000 1.045 162 E CA -0.102 56.307 56.400 0.015 0.000 0.868 162 E CB 0.862 30.563 29.700 0.002 0.000 0.885 162 E HN 0.367 nan 8.360 nan 0.000 0.505 163 I N 0.619 121.186 120.570 -0.005 0.000 2.416 163 I HA -0.033 4.137 4.170 -0.000 0.000 0.288 163 I C 0.984 177.090 176.117 -0.018 0.000 1.051 163 I CA -0.408 60.875 61.300 -0.029 0.000 1.375 163 I CB 1.091 39.072 38.000 -0.033 0.000 1.407 163 I HN -0.006 nan 8.210 nan 0.000 0.516 164 C N 4.179 123.461 119.300 -0.032 0.000 2.480 164 C HA 0.525 4.985 4.460 -0.000 0.000 0.304 164 C C 1.097 175.857 174.990 -0.383 0.000 1.399 164 C CA 0.440 59.419 59.018 -0.065 0.000 1.900 164 C CB -0.255 27.580 27.740 0.159 0.000 2.194 164 C HN 0.989 nan 8.230 nan 0.000 0.550 165 G N -0.753 107.629 108.800 -0.696 0.000 2.323 165 G HA2 0.569 4.529 3.960 -0.000 0.000 0.291 165 G HA3 0.569 4.529 3.960 -0.000 0.000 0.291 165 G C -2.062 172.421 174.900 -0.696 0.000 1.278 165 G CA 0.314 44.881 45.100 -0.888 0.000 0.860 165 G HN 0.697 nan 8.290 nan 0.000 0.504 166 A N -1.716 120.909 122.820 -0.325 0.000 2.527 166 A HA 0.999 5.319 4.320 -0.000 0.000 0.293 166 A C -1.227 176.628 177.584 0.453 0.000 1.117 166 A CA -0.278 51.831 52.037 0.119 0.000 0.723 166 A CB 1.950 21.076 19.000 0.209 0.000 1.313 166 A HN 2.187 nan 8.150 nan 0.000 0.411 167 V N 0.264 120.423 119.914 0.407 0.000 2.888 167 V HA 0.710 4.830 4.120 -0.000 0.000 0.309 167 V C -1.565 174.489 176.094 -0.067 0.000 1.114 167 V CA -0.500 61.828 62.300 0.045 0.000 0.940 167 V CB 1.874 33.526 31.823 -0.284 0.000 1.021 167 V HN 1.489 nan 8.190 nan 0.000 0.426 168 V N 6.388 126.014 119.914 -0.481 0.000 2.378 168 V HA 0.625 4.745 4.120 -0.000 0.000 0.288 168 V C -0.460 175.471 176.094 -0.272 0.000 1.016 168 V CA -0.402 61.638 62.300 -0.433 0.000 0.840 168 V CB 1.679 32.947 31.823 -0.925 0.000 0.994 168 V HN 1.047 nan 8.190 nan 0.000 0.431 169 N N 5.132 123.775 118.700 -0.095 0.000 2.457 169 N HA 0.478 5.218 4.740 -0.000 0.000 0.250 169 N C -0.867 174.638 175.510 -0.009 0.000 0.982 169 N CA -0.488 52.541 53.050 -0.035 0.000 0.941 169 N CB 2.013 40.532 38.487 0.052 0.000 1.120 169 N HN 0.447 nan 8.380 nan 0.000 0.505 170 V N 3.548 123.442 119.914 -0.033 0.000 2.368 170 V HA 0.322 4.441 4.120 -0.000 0.000 0.266 170 V C 0.391 176.489 176.094 0.006 0.000 1.045 170 V CA -0.231 62.056 62.300 -0.021 0.000 0.899 170 V CB 0.076 31.863 31.823 -0.059 0.000 1.006 170 V HN 0.630 nan 8.190 nan 0.000 0.470 171 R N 2.971 123.488 120.500 0.029 0.000 3.055 171 R HA 0.575 4.915 4.340 -0.000 0.000 0.231 171 R C 1.445 177.763 176.300 0.030 0.000 1.443 171 R CA -0.160 55.963 56.100 0.037 0.000 1.063 171 R CB 0.541 30.876 30.300 0.059 0.000 1.514 171 R HN 0.593 nan 8.270 nan 0.000 0.510 172 G N 0.388 109.208 108.800 0.032 0.000 2.394 172 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.214 172 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.214 172 G C 0.734 175.653 174.900 0.031 0.000 1.176 172 G CA 0.319 45.434 45.100 0.025 0.000 0.786 172 G HN 0.353 nan 8.290 nan 0.000 0.533 173 R N -0.075 120.450 120.500 0.041 0.000 2.397 173 R HA 0.630 4.970 4.340 -0.000 0.000 0.241 173 R C 0.172 176.507 176.300 0.059 0.000 0.914 173 R CA 0.532 56.659 56.100 0.044 0.000 1.071 173 R CB 0.681 31.006 30.300 0.042 0.000 1.116 173 R HN 0.352 nan 8.270 nan 0.000 0.524 174 A N 1.079 123.940 122.820 0.068 0.000 2.544 174 A HA 0.423 4.743 4.320 -0.000 0.000 0.291 174 A C -1.727 175.920 177.584 0.105 0.000 1.055 174 A CA -0.861 51.233 52.037 0.096 0.000 0.651 174 A CB 1.184 20.247 19.000 0.106 0.000 1.296 174 A HN 0.118 nan 8.150 nan 0.000 0.431 175 E N 0.466 120.756 120.200 0.151 0.000 2.195 175 E HA 0.554 4.904 4.350 -0.000 0.000 0.271 175 E C -1.021 175.724 176.600 0.242 0.000 0.923 175 E CA -0.625 55.867 56.400 0.153 0.000 0.790 175 E CB 2.116 31.888 29.700 0.120 0.000 1.155 175 E HN 0.440 nan 8.360 nan 0.000 0.402 176 K N 2.359 122.880 120.400 0.202 0.000 2.270 176 K HA 0.549 4.869 4.320 -0.000 0.000 0.255 176 K C -0.903 175.865 176.600 0.281 0.000 0.936 176 K CA -0.566 55.882 56.287 0.268 0.000 0.809 176 K CB 1.477 34.108 32.500 0.219 0.000 1.131 176 K HN 0.377 nan 8.250 nan 0.000 0.427 177 I N 1.062 121.892 120.570 0.433 0.000 2.509 177 I HA 0.330 4.500 4.170 -0.000 0.000 0.293 177 I C -0.570 175.950 176.117 0.672 0.000 1.020 177 I CA -0.583 61.035 61.300 0.530 0.000 1.088 177 I CB 2.243 40.671 38.000 0.714 0.000 1.267 177 I HN 0.406 nan 8.210 nan 0.000 0.430 178 S N 5.705 121.759 115.700 0.589 0.000 2.547 178 S HA 0.617 5.087 4.470 -0.000 0.000 0.281 178 S C -0.584 174.225 174.600 0.349 0.000 1.118 178 S CA -0.538 57.986 58.200 0.541 0.000 0.947 178 S CB 1.813 65.360 63.200 0.578 0.000 1.053 178 S HN 0.350 nan 8.310 nan 0.000 0.482 179 I N 2.655 123.239 120.570 0.022 0.000 2.312 179 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 179 I C -1.015 175.283 176.117 0.301 0.000 1.008 179 I CA -0.449 60.813 61.300 -0.062 0.000 1.226 179 I CB 0.762 38.391 38.000 -0.619 0.000 1.371 179 I HN 0.549 nan 8.210 nan 0.000 0.468 180 W N 5.890 127.189 121.300 -0.001 0.000 2.322 180 W HA 0.371 5.031 4.660 -0.000 0.000 0.307 180 W C 0.785 177.302 176.519 -0.003 0.000 1.220 180 W CA -0.565 56.838 57.345 0.096 0.000 1.210 180 W CB 0.959 30.608 29.460 0.314 0.000 1.223 180 W HN 0.426 nan 8.180 nan 0.000 0.511 181 T N -0.843 113.814 114.554 0.172 0.000 2.883 181 T HA 0.472 4.821 4.350 -0.000 0.000 0.284 181 T C 0.611 175.331 174.700 0.032 0.000 1.041 181 T CA -0.833 61.317 62.100 0.083 0.000 1.007 181 T CB 2.579 71.490 68.868 0.071 0.000 1.220 181 T HN 0.408 nan 8.240 nan 0.000 0.552 182 K N -0.377 120.027 120.400 0.005 0.000 2.214 182 K HA 0.240 4.560 4.320 -0.000 0.000 0.201 182 K C -0.033 176.533 176.600 -0.056 0.000 1.049 182 K CA 0.080 56.367 56.287 0.000 0.000 0.978 182 K CB 0.345 32.850 32.500 0.009 0.000 0.842 182 K HN 0.506 nan 8.250 nan 0.000 0.474 183 N N 0.337 118.986 118.700 -0.085 0.000 2.617 183 N HA 0.185 4.925 4.740 -0.000 0.000 0.263 183 N C -0.671 174.732 175.510 -0.179 0.000 1.074 183 N CA -0.030 52.950 53.050 -0.116 0.000 0.841 183 N CB 1.931 40.372 38.487 -0.077 0.000 1.221 183 N HN 0.128 nan 8.380 nan 0.000 0.529 184 A N 0.837 123.486 122.820 -0.285 0.000 2.072 184 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 184 A C 1.723 179.104 177.584 -0.339 0.000 1.156 184 A CA 1.033 52.797 52.037 -0.454 0.000 0.701 184 A CB -0.026 18.344 19.000 -1.051 0.000 0.816 184 A HN 0.505 nan 8.150 nan 0.000 0.458 185 S N -0.182 115.403 115.700 -0.193 0.000 2.603 185 S HA 0.024 4.494 4.470 -0.000 0.000 0.220 185 S C 0.634 175.250 174.600 0.026 0.000 0.967 185 S CA 0.120 58.343 58.200 0.038 0.000 0.920 185 S CB -0.372 62.856 63.200 0.047 0.000 0.773 185 S HN 0.408 nan 8.310 nan 0.000 0.529 186 N N 2.600 121.262 118.700 -0.062 0.000 3.034 186 N HA 0.127 4.867 4.740 -0.000 0.000 0.265 186 N C 0.734 176.126 175.510 -0.198 0.000 1.166 186 N CA -0.120 52.864 53.050 -0.110 0.000 1.081 186 N CB 0.514 38.922 38.487 -0.131 0.000 1.378 186 N HN 0.616 nan 8.380 nan 0.000 0.520 187 E N 2.290 122.370 120.200 -0.200 0.000 2.110 187 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 187 E C 1.319 177.637 176.600 -0.470 0.000 0.988 187 E CA 1.159 57.243 56.400 -0.527 0.000 0.804 187 E CB 0.152 29.557 29.700 -0.492 0.000 0.745 187 E HN 0.592 nan 8.360 nan 0.000 0.458 188 A N 1.018 123.655 122.820 -0.306 0.000 1.930 188 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 188 A C 2.336 179.679 177.584 -0.400 0.000 1.175 188 A CA 1.528 53.406 52.037 -0.264 0.000 0.627 188 A CB -0.557 18.343 19.000 -0.167 0.000 0.815 188 A HN 0.407 nan 8.150 nan 0.000 0.443 189 A N -1.455 121.044 122.820 -0.534 0.000 2.066 189 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 189 A C 2.061 179.406 177.584 -0.399 0.000 1.157 189 A CA 1.304 52.847 52.037 -0.823 0.000 0.670 189 A CB -0.188 18.477 19.000 -0.557 0.000 0.804 189 A HN 0.483 nan 8.150 nan 0.000 0.453 190 Q N -0.863 118.748 119.800 -0.315 0.000 2.259 190 Q HA 0.069 4.409 4.340 -0.000 0.000 0.201 190 Q C 2.184 178.269 176.000 0.143 0.000 0.938 190 Q CA 1.062 56.772 55.803 -0.155 0.000 0.872 190 Q CB -0.581 27.818 28.738 -0.565 0.000 0.971 190 Q HN 0.421 nan 8.270 nan 0.000 0.494 191 V N 1.225 121.108 119.914 -0.053 0.000 2.515 191 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 191 V C 2.499 178.562 176.094 -0.052 0.000 1.058 191 V CA 1.803 64.104 62.300 0.002 0.000 1.064 191 V CB -0.454 31.316 31.823 -0.089 0.000 0.675 191 V HN 0.333 nan 8.190 nan 0.000 0.461 192 S N 0.063 115.738 115.700 -0.042 0.000 2.354 192 S HA -0.218 4.252 4.470 -0.000 0.000 0.219 192 S C 1.948 176.589 174.600 0.068 0.000 1.035 192 S CA 2.147 60.379 58.200 0.053 0.000 1.037 192 S CB -0.386 62.953 63.200 0.231 0.000 0.956 192 S HN 0.493 nan 8.310 nan 0.000 0.428 193 I N 1.172 121.798 120.570 0.093 0.000 2.194 193 I HA -0.179 3.991 4.170 -0.000 0.000 0.246 193 I C 2.600 178.692 176.117 -0.043 0.000 1.093 193 I CA 1.401 62.759 61.300 0.097 0.000 1.355 193 I CB -0.795 37.206 38.000 0.002 0.000 1.046 193 I HN 0.505 nan 8.210 nan 0.000 0.413 194 G N 0.147 108.704 108.800 -0.404 0.000 2.408 194 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 194 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 194 G C 1.744 176.362 174.900 -0.471 0.000 1.156 194 G CA 0.290 44.765 45.100 -1.041 0.000 0.793 194 G HN 0.265 nan 8.290 nan 0.000 0.535 195 K N -0.170 120.056 120.400 -0.290 0.000 2.057 195 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 195 K C 2.710 179.218 176.600 -0.153 0.000 1.050 195 K CA 0.971 57.153 56.287 -0.175 0.000 0.935 195 K CB -0.103 32.327 32.500 -0.116 0.000 0.715 195 K HN 0.277 nan 8.250 nan 0.000 0.439 196 Q N -0.656 119.064 119.800 -0.135 0.000 2.020 196 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 196 Q C 1.873 177.637 176.000 -0.394 0.000 0.982 196 Q CA 1.613 57.218 55.803 -0.329 0.000 0.838 196 Q CB -0.227 28.359 28.738 -0.252 0.000 0.899 196 Q HN 0.412 nan 8.270 nan 0.000 0.423 197 W N 2.040 123.267 121.300 -0.122 0.000 2.318 197 W HA -0.200 4.460 4.660 0.000 0.000 0.313 197 W C 1.889 178.438 176.519 0.050 0.000 1.221 197 W CA 1.324 58.750 57.345 0.135 0.000 1.266 197 W CB -0.304 29.278 29.460 0.203 0.000 1.150 197 W HN -0.016 nan 8.180 nan 0.000 0.496 198 K N 0.046 120.397 120.400 -0.083 0.000 2.044 198 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 198 K C 1.914 178.484 176.600 -0.051 0.000 1.049 198 K CA 2.257 58.461 56.287 -0.139 0.000 0.927 198 K CB -0.452 31.999 32.500 -0.082 0.000 0.713 198 K HN 0.269 nan 8.250 nan 0.000 0.443 199 E N -0.228 119.916 120.200 -0.095 0.000 2.038 199 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 199 E C 1.961 178.599 176.600 0.064 0.000 1.000 199 E CA 1.394 57.749 56.400 -0.075 0.000 0.803 199 E CB -0.178 29.399 29.700 -0.205 0.000 0.750 199 E HN 0.175 nan 8.360 nan 0.000 0.448 200 F N 0.305 120.274 119.950 0.033 0.000 2.154 200 F HA -0.163 4.364 4.527 -0.000 0.000 0.301 200 F C 2.023 177.895 175.800 0.121 0.000 1.087 200 F CA 1.088 59.114 58.000 0.042 0.000 1.274 200 F CB -0.402 38.659 39.000 0.101 0.000 1.009 200 F HN 0.043 nan 8.300 nan 0.000 0.485 201 L N -1.229 120.156 121.223 0.269 0.000 2.590 201 L HA 0.045 4.385 4.340 -0.000 0.000 0.227 201 L C 0.375 177.386 176.870 0.235 0.000 1.099 201 L CA 0.243 55.231 54.840 0.247 0.000 0.872 201 L CB -0.149 41.918 42.059 0.013 0.000 1.088 201 L HN -0.006 nan 8.230 nan 0.000 0.479 202 D N -0.075 120.430 120.400 0.176 0.000 2.772 202 D HA -0.285 4.355 4.640 -0.000 0.000 0.233 202 D C -0.284 176.087 176.300 0.118 0.000 1.143 202 D CA 0.563 54.642 54.000 0.131 0.000 0.700 202 D CB -1.282 39.603 40.800 0.142 0.000 1.076 202 D HN 0.233 nan 8.370 nan 0.000 0.430 203 Y N -0.004 120.270 120.300 -0.043 0.000 2.624 203 Y HA 0.363 4.913 4.550 -0.000 0.000 0.354 203 Y C 1.650 177.502 175.900 -0.080 0.000 1.051 203 Y CA 0.991 59.034 58.100 -0.096 0.000 1.377 203 Y CB -0.338 38.003 38.460 -0.199 0.000 1.168 203 Y HN 0.201 nan 8.280 nan 0.000 0.525 204 N N 3.828 122.364 118.700 -0.273 0.000 2.383 204 N HA 0.091 4.831 4.740 -0.000 0.000 0.192 204 N C 0.131 175.508 175.510 -0.222 0.000 1.141 204 N CA 0.350 53.292 53.050 -0.179 0.000 0.851 204 N CB -0.141 38.261 38.487 -0.141 0.000 0.976 204 N HN 0.705 nan 8.380 nan 0.000 0.465 205 E N -1.217 118.736 120.200 -0.413 0.000 2.281 205 E HA 0.447 4.797 4.350 -0.000 0.000 0.257 205 E C -0.465 176.157 176.600 0.037 0.000 0.971 205 E CA -0.723 55.508 56.400 -0.282 0.000 0.839 205 E CB 1.324 30.715 29.700 -0.516 0.000 1.238 205 E HN 0.145 nan 8.360 nan 0.000 0.412 206 T N 1.313 115.928 114.554 0.101 0.000 2.904 206 T HA 0.507 4.856 4.350 -0.000 0.000 0.290 206 T C -0.161 174.716 174.700 0.295 0.000 1.018 206 T CA -0.270 61.936 62.100 0.177 0.000 1.075 206 T CB 0.309 69.256 68.868 0.131 0.000 0.986 206 T HN 0.458 nan 8.240 nan 0.000 0.523 207 M N 0.198 119.972 119.600 0.289 0.000 2.470 207 M HA 0.790 5.270 4.480 -0.000 0.000 0.285 207 M C -0.730 175.919 176.300 0.583 0.000 1.213 207 M CA -0.909 54.607 55.300 0.360 0.000 0.901 207 M CB 1.956 34.693 32.600 0.228 0.000 1.718 207 M HN 0.638 nan 8.290 nan 0.000 0.469 208 G N 1.354 110.504 108.800 0.583 0.000 2.453 208 G HA2 0.732 4.692 3.960 -0.000 0.000 0.323 208 G HA3 0.732 4.692 3.960 -0.000 0.000 0.323 208 G C -2.412 172.625 174.900 0.230 0.000 1.198 208 G CA -0.630 44.752 45.100 0.469 0.000 0.959 208 G HN 0.741 nan 8.290 nan 0.000 0.482 209 F N 2.020 121.699 119.950 -0.452 0.000 2.403 209 F HA 0.614 5.141 4.527 -0.000 0.000 0.355 209 F C -0.410 175.129 175.800 -0.436 0.000 1.119 209 F CA -1.147 56.349 58.000 -0.841 0.000 1.007 209 F CB 1.044 39.092 39.000 -1.586 0.000 1.194 209 F HN 0.194 nan 8.300 nan 0.000 0.443 210 I N 7.228 127.304 120.570 -0.823 0.000 2.307 210 I HA 0.183 4.353 4.170 -0.000 0.000 0.289 210 I C -0.411 175.272 176.117 -0.724 0.000 1.021 210 I CA -0.661 60.296 61.300 -0.571 0.000 1.224 210 I CB 0.375 38.173 38.000 -0.338 0.000 1.376 210 I HN 0.354 nan 8.210 nan 0.000 0.470 211 F N 5.075 124.547 119.950 -0.796 0.000 2.589 211 F HA -0.030 4.497 4.527 0.000 0.000 0.352 211 F C 1.763 177.211 175.800 -0.587 0.000 1.168 211 F CA 0.341 57.938 58.000 -0.672 0.000 1.353 211 F CB 0.046 38.798 39.000 -0.414 0.000 1.116 211 F HN 0.464 nan 8.300 nan 0.000 0.608 212 H N 0.482 119.259 119.070 -0.489 0.000 2.403 212 H HA -0.086 4.469 4.556 -0.000 0.000 0.298 212 H C 1.794 176.719 175.328 -0.671 0.000 1.059 212 H CA 1.568 57.179 56.048 -0.727 0.000 1.363 212 H CB -0.528 28.892 29.762 -0.570 0.000 1.410 212 H HN 0.672 nan 8.280 nan 0.000 0.528 213 D N 0.449 120.709 120.400 -0.232 0.000 2.228 213 D HA -0.112 4.528 4.640 -0.000 0.000 0.203 213 D C -0.067 176.074 176.300 -0.266 0.000 0.988 213 D CA 0.786 54.667 54.000 -0.198 0.000 0.864 213 D CB 0.141 40.904 40.800 -0.062 0.000 0.928 213 D HN 0.270 nan 8.370 nan 0.000 0.469 223 K N 0.769 121.073 120.400 -0.160 0.000 2.203 223 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 223 K C -0.370 176.116 176.600 -0.190 0.000 0.944 223 K CA -0.713 55.484 56.287 -0.149 0.000 0.829 223 K CB 1.496 33.907 32.500 -0.148 0.000 1.125 223 K HN 0.727 nan 8.250 nan 0.000 0.430 224 N N 1.787 120.412 118.700 -0.126 0.000 2.406 224 N HA 0.001 4.740 4.740 -0.000 0.000 0.265 224 N C 0.644 176.058 175.510 -0.159 0.000 1.203 224 N CA -0.061 52.923 53.050 -0.110 0.000 0.945 224 N CB 0.625 39.120 38.487 0.013 0.000 1.165 224 N HN 0.210 nan 8.380 nan 0.000 0.485 225 K N 1.796 122.011 120.400 -0.309 0.000 2.296 225 K HA 0.048 4.368 4.320 -0.000 0.000 0.200 225 K C -0.806 175.598 176.600 -0.327 0.000 1.048 225 K CA 1.061 57.047 56.287 -0.501 0.000 0.966 225 K CB 0.226 32.112 32.500 -1.022 0.000 0.754 225 K HN 0.467 nan 8.250 nan 0.000 0.466 226 Y N -1.917 118.451 120.300 0.113 0.000 2.553 226 Y HA 0.539 5.088 4.550 -0.000 0.000 0.347 226 Y C -0.688 175.376 175.900 0.273 0.000 1.019 226 Y CA -1.870 56.327 58.100 0.161 0.000 1.032 226 Y CB 1.651 40.195 38.460 0.140 0.000 1.284 226 Y HN -0.467 nan 8.280 nan 0.000 0.466 227 V N 2.832 123.057 119.914 0.519 0.000 2.760 227 V HA 0.835 4.955 4.120 -0.000 0.000 0.309 227 V C -0.636 175.684 176.094 0.376 0.000 1.077 227 V CA -0.847 61.736 62.300 0.472 0.000 0.910 227 V CB 1.975 33.963 31.823 0.276 0.000 1.008 227 V HN 0.739 nan 8.190 nan 0.000 0.424 228 V N 0.000 120.090 119.914 0.293 0.000 2.409 228 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 228 V CA 0.000 62.360 62.300 0.100 0.000 1.235 228 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 228 V HN 0.000 nan 8.190 nan 0.000 0.556