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 2b2y_1_B DATA FIRST_RESID 11 DATA SEQUENCE EEFETIERFM DCRIGRKGAT GATTTIYAVE ADGDPNAGFE KXKEPGEIQY DATA SEQUENCE LIKWKGWSHI HNTWETEETL KQQNVRGMKK LDNYKKKDQE TKRWLKNASP DATA SEQUENCE EDVEYYNCQQ ELTDDLHKQY QIVGRIIAHS NXXXXXXYPD YYCKWQGLPY DATA SEQUENCE SECSWEDGAL ISKKFQACID EYFSRK 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.599 176.600 -0.001 0.000 1.382 11 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 11 E CB 0.000 29.700 29.700 0.000 0.000 0.812 12 E N 0.640 120.838 120.200 -0.003 0.000 2.338 12 E HA 0.494 4.842 4.350 -0.003 0.000 0.272 12 E C -0.415 176.180 176.600 -0.009 0.000 1.029 12 E CA 0.147 56.546 56.400 -0.001 0.000 0.872 12 E CB 0.785 30.485 29.700 0.001 0.000 1.015 12 E HN 0.354 nan 8.360 nan 0.000 0.417 13 F N 1.453 121.402 119.950 -0.000 0.000 2.551 13 F HA 0.435 4.960 4.527 -0.003 0.000 0.316 13 F C 0.015 175.815 175.800 0.000 0.000 1.089 13 F CA -1.308 56.689 58.000 -0.006 0.000 0.915 13 F CB 1.448 40.454 39.000 0.010 0.000 1.186 13 F HN 0.365 nan 8.300 nan 0.000 0.456 14 E N 1.246 121.424 120.200 -0.037 0.000 2.227 14 E HA 0.569 4.917 4.350 -0.003 0.000 0.268 14 E C -0.584 176.076 176.600 0.101 0.000 0.990 14 E CA -0.343 56.036 56.400 -0.036 0.000 0.856 14 E CB 2.115 31.600 29.700 -0.359 0.000 1.159 14 E HN 0.816 nan 8.360 nan 0.000 0.401 15 T N 0.184 114.865 114.554 0.211 0.000 2.912 15 T HA 0.500 4.849 4.350 -0.003 0.000 0.299 15 T C -0.341 174.489 174.700 0.217 0.000 1.052 15 T CA -0.720 61.497 62.100 0.195 0.000 0.996 15 T CB 0.522 69.454 68.868 0.106 0.000 1.070 15 T HN 0.320 nan 8.240 nan 0.000 0.465 16 I N 4.456 125.049 120.570 0.038 0.000 2.517 16 I HA 0.197 4.366 4.170 -0.003 0.000 0.285 16 I C 1.513 177.513 176.117 -0.195 0.000 1.106 16 I CA -0.041 61.112 61.300 -0.245 0.000 1.402 16 I CB 1.000 38.756 38.000 -0.407 0.000 1.399 16 I HN 0.873 nan 8.210 nan 0.000 0.535 17 E N 6.618 126.670 120.200 -0.247 0.000 2.045 17 E HA 0.080 4.428 4.350 -0.003 0.000 0.190 17 E C 0.707 177.181 176.600 -0.211 0.000 0.968 17 E CA 0.293 56.591 56.400 -0.170 0.000 0.813 17 E CB 0.612 30.226 29.700 -0.144 0.000 0.780 17 E HN 0.584 nan 8.360 nan 0.000 0.455 18 R N -0.693 119.600 120.500 -0.346 0.000 2.643 18 R HA 0.260 4.599 4.340 -0.003 0.000 0.269 18 R C -1.772 174.238 176.300 -0.483 0.000 1.037 18 R CA -0.579 55.347 56.100 -0.290 0.000 0.894 18 R CB 0.929 31.125 30.300 -0.173 0.000 1.238 18 R HN -0.057 nan 8.270 nan 0.000 0.459 19 F N 4.699 124.395 119.950 -0.425 0.000 2.413 19 F HA 0.203 4.728 4.527 -0.003 0.000 0.359 19 F C 1.307 176.834 175.800 -0.456 0.000 1.122 19 F CA -0.363 57.270 58.000 -0.613 0.000 1.160 19 F CB 1.285 39.626 39.000 -1.099 0.000 1.146 19 F HN 0.419 nan 8.300 nan 0.000 0.514 20 M N 0.579 120.007 119.600 -0.287 0.000 2.394 20 M HA 0.099 4.578 4.480 -0.003 0.000 0.266 20 M C 0.107 176.386 176.300 -0.035 0.000 1.098 20 M CA 0.979 56.171 55.300 -0.179 0.000 1.149 20 M CB -0.471 31.975 32.600 -0.258 0.000 1.369 20 M HN 0.470 nan 8.290 nan 0.000 0.450 21 D N -1.258 119.103 120.400 -0.065 0.000 2.725 21 D HA 0.351 4.989 4.640 -0.003 0.000 0.292 21 D C -1.732 174.753 176.300 0.309 0.000 1.288 21 D CA -0.394 53.699 54.000 0.155 0.000 0.784 21 D CB 2.168 43.042 40.800 0.124 0.000 1.308 21 D HN 0.286 nan 8.370 nan 0.000 0.429 22 C N 0.417 120.014 119.300 0.495 0.000 2.994 22 C HA 1.042 5.500 4.460 -0.003 0.000 0.305 22 C C -0.880 174.330 174.990 0.366 0.000 1.251 22 C CA -0.659 58.660 59.018 0.502 0.000 1.478 22 C CB 1.512 29.544 27.740 0.486 0.000 1.922 22 C HN 0.863 nan 8.230 nan 0.000 0.472 23 R N 1.046 121.640 120.500 0.158 0.000 2.728 23 R HA 0.806 5.144 4.340 -0.003 0.000 0.274 23 R C -2.120 174.069 176.300 -0.184 0.000 1.030 23 R CA -0.771 55.293 56.100 -0.061 0.000 0.876 23 R CB 0.815 30.942 30.300 -0.290 0.000 1.259 23 R HN 0.531 nan 8.270 nan 0.000 0.468 24 I N 0.781 121.242 120.570 -0.181 0.000 2.336 24 I HA 0.655 4.824 4.170 -0.003 0.000 0.292 24 I C 0.253 176.075 176.117 -0.491 0.000 0.991 24 I CA 0.036 61.211 61.300 -0.209 0.000 1.227 24 I CB 1.837 39.824 38.000 -0.022 0.000 1.366 24 I HN 0.819 nan 8.210 nan 0.000 0.466 25 G N 4.238 112.614 108.800 -0.708 0.000 2.660 25 G HA2 0.514 4.473 3.960 -0.003 0.000 0.294 25 G HA3 0.514 4.473 3.960 -0.003 0.000 0.294 25 G C -1.075 173.163 174.900 -1.103 0.000 1.369 25 G CA -1.110 43.285 45.100 -1.175 0.000 0.912 25 G HN 0.605 nan 8.290 nan 0.000 0.479 26 R N 0.913 120.679 120.500 -1.223 0.000 2.500 26 R HA 0.003 4.341 4.340 -0.003 0.000 0.281 26 R C 0.122 176.298 176.300 -0.207 0.000 0.953 26 R CA 0.361 56.251 56.100 -0.350 0.000 1.108 26 R CB 0.228 30.505 30.300 -0.039 0.000 0.901 26 R HN 0.427 nan 8.270 nan 0.000 0.410 27 K N 2.583 122.940 120.400 -0.072 0.000 2.485 27 K HA -0.007 4.311 4.320 -0.003 0.000 0.277 27 K C 1.066 177.641 176.600 -0.042 0.000 0.990 27 K CA 1.036 57.294 56.287 -0.048 0.000 0.994 27 K CB 0.366 32.864 32.500 -0.002 0.000 0.906 27 K HN 0.930 nan 8.250 nan 0.000 0.488 28 G N 1.221 110.000 108.800 -0.034 0.000 2.234 28 G HA2 -0.357 3.602 3.960 -0.003 0.000 0.260 28 G HA3 -0.357 3.602 3.960 -0.003 0.000 0.260 28 G C 0.393 175.274 174.900 -0.031 0.000 0.987 28 G CA 0.222 45.310 45.100 -0.020 0.000 0.625 28 G HN 0.771 nan 8.290 nan 0.000 0.532 29 A N 1.152 123.929 122.820 -0.071 0.000 3.063 29 A HA 0.627 4.945 4.320 -0.003 0.000 0.263 29 A C 0.905 178.456 177.584 -0.055 0.000 1.736 29 A CA 1.521 53.505 52.037 -0.089 0.000 1.408 29 A CB -0.783 18.112 19.000 -0.175 0.000 1.108 29 A HN 1.804 nan 8.150 nan 0.000 0.621 30 T N -2.974 111.585 114.554 0.008 0.000 2.868 30 T HA 0.808 5.157 4.350 -0.003 0.000 0.306 30 T C 0.160 174.902 174.700 0.069 0.000 1.224 30 T CA 0.044 62.191 62.100 0.079 0.000 1.012 30 T CB 1.379 70.297 68.868 0.085 0.000 1.221 30 T HN 2.146 nan 8.240 nan 0.000 0.499 31 G N 0.557 109.416 108.800 0.099 0.000 2.587 31 G HA2 0.300 4.258 3.960 -0.003 0.000 0.212 31 G HA3 0.300 4.258 3.960 -0.003 0.000 0.212 31 G C 0.987 175.894 174.900 0.012 0.000 1.327 31 G CA 0.368 45.497 45.100 0.049 0.000 0.898 31 G HN 1.831 nan 8.290 nan 0.000 0.551 32 A N -1.179 121.617 122.820 -0.040 0.000 1.940 32 A HA -0.055 4.264 4.320 -0.003 0.000 0.221 32 A C 2.688 180.228 177.584 -0.075 0.000 1.190 32 A CA 4.082 56.077 52.037 -0.071 0.000 0.647 32 A CB -1.414 17.548 19.000 -0.062 0.000 0.821 32 A HN 2.554 nan 8.150 nan 0.000 0.457 33 T N -2.711 111.820 114.554 -0.038 0.000 3.163 33 T HA 0.015 4.363 4.350 -0.003 0.000 0.260 33 T C 1.158 175.836 174.700 -0.036 0.000 1.156 33 T CA 1.581 63.659 62.100 -0.037 0.000 1.072 33 T CB -0.814 68.046 68.868 -0.014 0.000 0.937 33 T HN 0.676 nan 8.240 nan 0.000 0.528 34 T N -0.534 114.011 114.554 -0.016 0.000 3.092 34 T HA 0.182 4.530 4.350 -0.003 0.000 0.258 34 T C 0.801 175.506 174.700 0.008 0.000 1.031 34 T CA -0.058 62.073 62.100 0.052 0.000 0.925 34 T CB -0.503 68.480 68.868 0.192 0.000 1.036 34 T HN 0.545 nan 8.240 nan 0.000 0.544 35 T N 0.096 114.550 114.554 -0.166 0.000 2.918 35 T HA 0.380 4.729 4.350 -0.003 0.000 0.302 35 T C 1.326 175.860 174.700 -0.277 0.000 1.045 35 T CA -0.755 61.148 62.100 -0.328 0.000 1.114 35 T CB 0.929 69.277 68.868 -0.866 0.000 0.965 35 T HN 0.218 nan 8.240 nan 0.000 0.540 36 I N 2.121 122.605 120.570 -0.144 0.000 2.399 36 I HA -0.212 3.957 4.170 -0.003 0.000 0.254 36 I C 1.857 177.988 176.117 0.023 0.000 1.146 36 I CA 1.522 62.814 61.300 -0.013 0.000 1.412 36 I CB -0.118 37.921 38.000 0.064 0.000 1.076 36 I HN 0.916 nan 8.210 nan 0.000 0.432 37 Y N -0.519 119.799 120.300 0.029 0.000 2.420 37 Y HA 0.355 4.904 4.550 -0.003 0.000 0.292 37 Y C 2.251 178.165 175.900 0.024 0.000 1.119 37 Y CA 0.509 58.621 58.100 0.021 0.000 1.229 37 Y CB -1.189 37.285 38.460 0.023 0.000 1.026 37 Y HN 0.025 nan 8.280 nan 0.000 0.554 38 A N 0.872 123.601 122.820 -0.151 0.000 1.970 38 A HA 0.001 4.319 4.320 -0.003 0.000 0.216 38 A C 2.207 179.786 177.584 -0.009 0.000 1.170 38 A CA 1.432 53.442 52.037 -0.044 0.000 0.645 38 A CB -1.080 17.827 19.000 -0.156 0.000 0.816 38 A HN 0.307 nan 8.150 nan 0.000 0.447 39 V N 0.378 120.275 119.914 -0.030 0.000 2.237 39 V HA -0.291 3.828 4.120 -0.003 0.000 0.245 39 V C 2.406 178.511 176.094 0.020 0.000 1.046 39 V CA 2.392 64.692 62.300 -0.000 0.000 1.007 39 V CB -0.951 30.876 31.823 0.007 0.000 0.638 39 V HN 0.654 nan 8.190 nan 0.000 0.445 40 E N 0.306 120.526 120.200 0.034 0.000 2.085 40 E HA -0.231 4.117 4.350 -0.003 0.000 0.194 40 E C 2.251 178.872 176.600 0.035 0.000 0.994 40 E CA 1.430 57.850 56.400 0.034 0.000 0.801 40 E CB -0.374 29.349 29.700 0.038 0.000 0.743 40 E HN 0.620 nan 8.360 nan 0.000 0.453 41 A N 1.778 124.631 122.820 0.055 0.000 1.832 41 A HA -0.185 4.133 4.320 -0.003 0.000 0.214 41 A C 1.670 179.277 177.584 0.039 0.000 1.200 41 A CA 1.844 53.913 52.037 0.055 0.000 0.610 41 A CB -0.214 18.838 19.000 0.088 0.000 0.842 41 A HN 0.117 nan 8.150 nan 0.000 0.444 42 D N -1.689 118.732 120.400 0.035 0.000 2.417 42 D HA 0.383 5.021 4.640 -0.003 0.000 0.207 42 D C 0.871 177.180 176.300 0.016 0.000 1.075 42 D CA 1.128 55.143 54.000 0.025 0.000 0.851 42 D CB 0.659 41.475 40.800 0.025 0.000 0.976 42 D HN 0.729 nan 8.370 nan 0.000 0.505 43 G N 1.417 110.225 108.800 0.013 0.000 2.539 43 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.686 43 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.686 43 G C -1.571 173.330 174.900 0.002 0.000 1.258 43 G CA -0.913 44.191 45.100 0.008 0.000 0.846 43 G HN 0.014 nan 8.290 nan 0.000 0.647 44 D N 1.195 121.593 120.400 -0.002 0.000 2.339 44 D HA 0.564 5.203 4.640 -0.003 0.000 0.241 44 D C -0.824 175.463 176.300 -0.022 0.000 1.183 44 D CA -2.180 51.812 54.000 -0.013 0.000 0.859 44 D CB 1.461 42.252 40.800 -0.015 0.000 1.067 44 D HN 0.063 nan 8.370 nan 0.000 0.484 45 P HA -0.027 nan 4.420 nan 0.000 0.234 45 P C 0.070 177.338 177.300 -0.055 0.000 1.162 45 P CA 0.660 63.740 63.100 -0.033 0.000 0.759 45 P CB 0.182 31.862 31.700 -0.034 0.000 0.813 46 N N -1.673 116.980 118.700 -0.077 0.000 2.197 46 N HA 0.242 4.980 4.740 -0.003 0.000 0.228 46 N C 1.211 176.705 175.510 -0.026 0.000 1.212 46 N CA 0.226 53.214 53.050 -0.104 0.000 0.883 46 N CB -0.176 38.162 38.487 -0.249 0.000 1.107 46 N HN -0.190 nan 8.380 nan 0.000 0.519 47 A N 0.387 123.202 122.820 -0.009 0.000 2.223 47 A HA -0.216 4.103 4.320 -0.003 0.000 0.247 47 A C 1.487 179.088 177.584 0.028 0.000 2.041 47 A CA 2.046 54.088 52.037 0.008 0.000 0.965 47 A CB -1.447 17.560 19.000 0.011 0.000 0.749 47 A HN 0.399 nan 8.150 nan 0.000 0.510 48 G N -2.090 106.736 108.800 0.043 0.000 4.757 48 G HA2 0.450 4.409 3.960 -0.003 0.000 0.303 48 G HA3 0.450 4.409 3.960 -0.003 0.000 0.303 48 G C -0.041 174.894 174.900 0.058 0.000 1.318 48 G CA 0.065 45.189 45.100 0.040 0.000 1.020 48 G HN 0.616 nan 8.290 nan 0.000 0.589 49 F N 1.343 121.258 119.950 -0.059 0.000 2.589 49 F HA 0.441 4.966 4.527 -0.003 0.000 0.352 49 F C 0.243 176.010 175.800 -0.054 0.000 1.168 49 F CA 0.061 58.025 58.000 -0.061 0.000 1.353 49 F CB 0.859 39.810 39.000 -0.082 0.000 1.116 49 F HN 0.259 nan 8.300 nan 0.000 0.608 50 E N 1.923 121.402 120.200 -1.202 0.000 2.450 50 E HA 0.514 4.863 4.350 -0.003 0.000 0.272 50 E C -0.337 175.622 176.600 -1.068 0.000 0.967 50 E CA -0.713 55.133 56.400 -0.923 0.000 0.818 50 E CB 1.025 30.477 29.700 -0.413 0.000 1.401 50 E HN 0.834 nan 8.360 nan 0.000 0.450 54 E N -0.011 120.123 120.200 -0.109 0.000 2.416 54 E HA 0.540 4.888 4.350 -0.003 0.000 0.280 54 E C -3.024 173.609 176.600 0.055 0.000 1.055 54 E CA -2.117 54.274 56.400 -0.016 0.000 0.825 54 E CB 1.604 31.317 29.700 0.022 0.000 1.312 54 E HN 0.001 nan 8.360 nan 0.000 0.452 55 P HA 0.095 nan 4.420 nan 0.000 0.263 55 P C -0.190 177.229 177.300 0.200 0.000 1.175 55 P CA 0.422 63.582 63.100 0.101 0.000 0.761 55 P CB 0.505 32.244 31.700 0.066 0.000 0.794 56 G N 1.404 110.307 108.800 0.171 0.000 2.557 56 G HA2 0.583 4.541 3.960 -0.003 0.000 0.302 56 G HA3 0.583 4.541 3.960 -0.003 0.000 0.302 56 G C -1.038 173.881 174.900 0.030 0.000 1.311 56 G CA -0.324 44.892 45.100 0.193 0.000 1.030 56 G HN 0.571 nan 8.290 nan 0.000 0.509 57 E N -1.280 118.885 120.200 -0.058 0.000 2.748 57 E HA 0.134 4.482 4.350 -0.003 0.000 0.320 57 E C -1.754 174.761 176.600 -0.143 0.000 0.996 57 E CA -0.772 55.577 56.400 -0.084 0.000 0.835 57 E CB 1.680 31.322 29.700 -0.096 0.000 1.265 57 E HN 0.489 nan 8.360 nan 0.000 0.420 58 I N 3.566 124.064 120.570 -0.120 0.000 2.436 58 I HA 0.187 4.356 4.170 -0.003 0.000 0.289 58 I C -0.805 175.115 176.117 -0.328 0.000 1.083 58 I CA 0.645 61.819 61.300 -0.210 0.000 1.372 58 I CB 0.490 38.388 38.000 -0.170 0.000 1.408 58 I HN 0.424 nan 8.210 nan 0.000 0.516 59 Q N 6.070 125.671 119.800 -0.332 0.000 2.348 59 Q HA 0.513 4.851 4.340 -0.003 0.000 0.271 59 Q C -1.703 174.251 176.000 -0.076 0.000 1.067 59 Q CA -0.720 54.981 55.803 -0.170 0.000 0.839 59 Q CB 2.190 30.922 28.738 -0.011 0.000 1.354 59 Q HN 0.615 nan 8.270 nan 0.000 0.447 60 Y N 0.432 120.978 120.300 0.410 0.000 2.409 60 Y HA 0.416 4.964 4.550 -0.003 0.000 0.343 60 Y C -0.654 175.157 175.900 -0.148 0.000 0.973 60 Y CA -1.115 57.132 58.100 0.245 0.000 1.064 60 Y CB 1.275 39.889 38.460 0.258 0.000 1.207 60 Y HN 0.463 nan 8.280 nan 0.000 0.452 61 L N 6.397 127.284 121.223 -0.560 0.000 2.260 61 L HA 0.514 4.853 4.340 -0.003 0.000 0.289 61 L C -0.601 175.835 176.870 -0.723 0.000 1.057 61 L CA -0.614 53.563 54.840 -1.106 0.000 0.811 61 L CB -0.035 41.086 42.059 -1.562 0.000 1.184 61 L HN 0.520 nan 8.230 nan 0.000 0.429 62 I N 2.289 122.386 120.570 -0.788 0.000 2.569 62 I HA 0.556 4.724 4.170 -0.003 0.000 0.296 62 I C -0.783 174.712 176.117 -1.038 0.000 1.028 62 I CA -1.091 59.602 61.300 -1.013 0.000 1.082 62 I CB 1.585 38.742 38.000 -1.405 0.000 1.264 62 I HN 0.591 nan 8.210 nan 0.000 0.429 63 K N 5.716 125.598 120.400 -0.863 0.000 2.248 63 K HA 0.378 4.696 4.320 -0.003 0.000 0.281 63 K C -1.733 174.473 176.600 -0.657 0.000 1.054 63 K CA -0.060 55.819 56.287 -0.680 0.000 0.903 63 K CB 0.414 32.559 32.500 -0.593 0.000 1.077 63 K HN 0.631 nan 8.250 nan 0.000 0.474 64 W N 4.286 125.439 121.300 -0.244 0.000 2.315 64 W HA 0.320 4.978 4.660 -0.003 0.000 0.316 64 W C 0.384 176.899 176.519 -0.007 0.000 1.211 64 W CA -0.767 56.489 57.345 -0.149 0.000 1.201 64 W CB 0.799 30.129 29.460 -0.217 0.000 1.184 64 W HN 0.411 nan 8.180 nan 0.000 0.544 65 K N 2.063 122.613 120.400 0.250 0.000 2.416 65 K HA 0.311 4.629 4.320 -0.003 0.000 0.283 65 K C 1.053 177.807 176.600 0.257 0.000 1.037 65 K CA 1.165 57.552 56.287 0.167 0.000 0.995 65 K CB 0.058 32.619 32.500 0.102 0.000 0.938 65 K HN 0.836 nan 8.250 nan 0.000 0.475 66 G N 3.485 112.361 108.800 0.126 0.000 2.176 66 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.232 66 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.232 66 G C -0.983 173.783 174.900 -0.224 0.000 0.986 66 G CA -0.065 45.016 45.100 -0.033 0.000 0.643 66 G HN 0.608 nan 8.290 nan 0.000 0.522 67 W N 1.342 122.635 121.300 -0.012 0.000 2.819 67 W HA 0.697 5.356 4.660 -0.002 0.000 0.337 67 W C 0.677 177.198 176.519 0.004 0.000 1.077 67 W CA -0.316 57.018 57.345 -0.019 0.000 1.226 67 W CB 1.357 30.790 29.460 -0.045 0.000 1.419 67 W HN 0.520 nan 8.180 nan 0.000 0.502 68 S N 0.704 116.585 115.700 0.301 0.000 2.593 68 S HA 0.089 4.557 4.470 -0.003 0.000 0.269 68 S C 0.996 175.572 174.600 -0.040 0.000 1.334 68 S CA -0.183 58.019 58.200 0.002 0.000 1.015 68 S CB 0.611 63.704 63.200 -0.178 0.000 0.912 68 S HN 0.622 nan 8.310 nan 0.000 0.541 69 H N 1.291 120.164 119.070 -0.328 0.000 2.466 69 H HA -0.125 4.429 4.556 -0.003 0.000 0.297 69 H C 1.832 177.040 175.328 -0.200 0.000 1.113 69 H CA 2.076 57.982 56.048 -0.237 0.000 1.273 69 H CB -0.343 29.286 29.762 -0.221 0.000 1.371 69 H HN 0.803 nan 8.280 nan 0.000 0.528 70 I N -1.142 119.293 120.570 -0.225 0.000 2.850 70 I HA -0.181 3.988 4.170 -0.003 0.000 0.266 70 I C 1.404 177.489 176.117 -0.054 0.000 1.257 70 I CA 1.520 62.747 61.300 -0.121 0.000 1.465 70 I CB -0.368 37.559 38.000 -0.122 0.000 1.091 70 I HN 0.147 nan 8.210 nan 0.000 0.467 71 H N 1.237 120.415 119.070 0.181 0.000 2.551 71 H HA 0.270 4.824 4.556 -0.003 0.000 0.271 71 H C 0.089 175.482 175.328 0.108 0.000 0.984 71 H CA -0.289 55.878 56.048 0.199 0.000 1.164 71 H CB -0.204 29.726 29.762 0.281 0.000 1.437 71 H HN 0.408 nan 8.280 nan 0.000 0.550 72 N N 2.490 121.240 118.700 0.085 0.000 2.407 72 N HA -0.016 4.722 4.740 -0.003 0.000 0.250 72 N C 0.754 176.230 175.510 -0.056 0.000 1.236 72 N CA 0.580 53.587 53.050 -0.073 0.000 0.879 72 N CB 0.854 39.207 38.487 -0.222 0.000 1.088 72 N HN 0.304 nan 8.380 nan 0.000 0.450 73 T N -2.643 111.881 114.554 -0.051 0.000 2.896 73 T HA 0.558 4.906 4.350 -0.003 0.000 0.297 73 T C -0.818 173.810 174.700 -0.119 0.000 1.108 73 T CA -0.916 61.190 62.100 0.010 0.000 1.004 73 T CB 0.885 69.867 68.868 0.190 0.000 1.159 73 T HN 0.371 nan 8.240 nan 0.000 0.499 74 W N 1.010 122.305 121.300 -0.008 0.000 2.313 74 W HA 0.643 5.302 4.660 -0.002 0.000 0.328 74 W C 0.580 177.110 176.519 0.019 0.000 1.197 74 W CA -0.086 57.247 57.345 -0.019 0.000 1.235 74 W CB 0.887 30.321 29.460 -0.044 0.000 1.158 74 W HN 0.635 nan 8.180 nan 0.000 0.578 75 E N 0.368 120.737 120.200 0.283 0.000 2.449 75 E HA 0.320 4.669 4.350 -0.003 0.000 0.278 75 E C -1.127 175.630 176.600 0.262 0.000 0.992 75 E CA -0.870 55.666 56.400 0.226 0.000 0.807 75 E CB 1.954 31.767 29.700 0.189 0.000 1.350 75 E HN 0.239 nan 8.360 nan 0.000 0.462 76 T N -1.333 113.352 114.554 0.219 0.000 2.942 76 T HA 0.201 4.549 4.350 -0.003 0.000 0.289 76 T C 0.769 175.633 174.700 0.273 0.000 1.044 76 T CA -0.402 61.836 62.100 0.230 0.000 1.023 76 T CB 1.456 70.397 68.868 0.122 0.000 1.123 76 T HN 0.563 nan 8.240 nan 0.000 0.512 77 E N 0.300 120.690 120.200 0.317 0.000 2.331 77 E HA -0.172 4.176 4.350 -0.003 0.000 0.199 77 E C 1.401 178.093 176.600 0.153 0.000 1.008 77 E CA 1.262 57.807 56.400 0.241 0.000 0.843 77 E CB 0.179 30.017 29.700 0.230 0.000 0.761 77 E HN 0.658 nan 8.360 nan 0.000 0.507 78 E N -0.403 119.877 120.200 0.133 0.000 2.075 78 E HA -0.097 4.251 4.350 -0.003 0.000 0.190 78 E C 1.976 178.628 176.600 0.086 0.000 0.969 78 E CA 1.971 58.427 56.400 0.093 0.000 0.815 78 E CB -0.354 29.390 29.700 0.074 0.000 0.776 78 E HN 0.277 nan 8.360 nan 0.000 0.457 79 T N -0.564 114.048 114.554 0.096 0.000 2.881 79 T HA -0.113 4.235 4.350 -0.003 0.000 0.270 79 T C 1.719 176.476 174.700 0.095 0.000 1.068 79 T CA 0.912 63.062 62.100 0.085 0.000 1.131 79 T CB -0.223 68.699 68.868 0.091 0.000 0.871 79 T HN 0.026 nan 8.240 nan 0.000 0.479 80 L N 1.163 122.459 121.223 0.122 0.000 2.005 80 L HA 0.131 4.469 4.340 -0.003 0.000 0.207 80 L C 2.684 179.608 176.870 0.090 0.000 1.072 80 L CA 1.595 56.511 54.840 0.127 0.000 0.744 80 L CB -0.799 41.338 42.059 0.129 0.000 0.895 80 L HN 0.253 nan 8.230 nan 0.000 0.433 81 K N -1.050 119.397 120.400 0.078 0.000 2.148 81 K HA -0.200 4.118 4.320 -0.003 0.000 0.204 81 K C 2.045 178.671 176.600 0.044 0.000 1.050 81 K CA 0.927 57.249 56.287 0.058 0.000 0.942 81 K CB -0.024 32.510 32.500 0.056 0.000 0.724 81 K HN 0.178 nan 8.250 nan 0.000 0.446 82 Q N 1.314 121.139 119.800 0.043 0.000 2.230 82 Q HA -0.110 4.229 4.340 -0.003 0.000 0.202 82 Q C 1.409 177.419 176.000 0.018 0.000 0.963 82 Q CA 1.528 57.348 55.803 0.028 0.000 0.866 82 Q CB 0.191 28.946 28.738 0.028 0.000 0.931 82 Q HN 0.287 nan 8.270 nan 0.000 0.452 83 Q N -0.598 119.213 119.800 0.020 0.000 2.392 83 Q HA 0.135 4.473 4.340 -0.003 0.000 0.203 83 Q C -0.157 175.843 176.000 -0.000 0.000 0.917 83 Q CA 0.335 56.136 55.803 -0.004 0.000 0.939 83 Q CB 0.566 29.290 28.738 -0.024 0.000 1.063 83 Q HN 0.431 nan 8.270 nan 0.000 0.516 84 N N -0.660 118.052 118.700 0.021 0.000 2.901 84 N HA -0.139 4.600 4.740 -0.003 0.000 0.248 84 N C -0.555 174.976 175.510 0.035 0.000 1.044 84 N CA 0.422 53.486 53.050 0.024 0.000 0.847 84 N CB -1.664 36.830 38.487 0.011 0.000 1.127 84 N HN 0.026 nan 8.380 nan 0.000 0.562 85 V N 1.543 121.490 119.914 0.055 0.000 2.752 85 V HA -0.141 3.977 4.120 -0.003 0.000 0.306 85 V C 1.363 177.506 176.094 0.081 0.000 1.099 85 V CA 0.913 63.270 62.300 0.095 0.000 1.240 85 V CB 0.265 32.200 31.823 0.187 0.000 0.887 85 V HN 0.118 nan 8.190 nan 0.000 0.499 86 R N 2.711 123.260 120.500 0.081 0.000 2.598 86 R HA 0.617 4.956 4.340 -0.003 0.000 0.279 86 R C 1.041 177.374 176.300 0.055 0.000 0.984 86 R CA 0.144 56.279 56.100 0.059 0.000 0.999 86 R CB 1.403 31.733 30.300 0.049 0.000 1.114 86 R HN 1.040 nan 8.270 nan 0.000 0.493 87 G N 1.426 110.251 108.800 0.043 0.000 2.168 87 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.197 87 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.197 87 G C 0.882 175.814 174.900 0.053 0.000 0.997 87 G CA -0.219 44.902 45.100 0.035 0.000 0.658 87 G HN 0.436 nan 8.290 nan 0.000 0.513 88 M N 0.421 120.056 119.600 0.057 0.000 2.192 88 M HA -0.158 4.321 4.480 -0.003 0.000 0.256 88 M C 2.459 178.798 176.300 0.065 0.000 1.076 88 M CA 2.482 57.825 55.300 0.072 0.000 1.075 88 M CB -0.879 31.755 32.600 0.056 0.000 1.368 88 M HN 0.521 nan 8.290 nan 0.000 0.406 89 K N 0.368 120.796 120.400 0.047 0.000 2.360 89 K HA -0.122 4.196 4.320 -0.003 0.000 0.201 89 K C 1.586 178.202 176.600 0.027 0.000 1.046 89 K CA 1.015 57.319 56.287 0.029 0.000 0.940 89 K CB -0.545 31.969 32.500 0.023 0.000 0.748 89 K HN 0.400 nan 8.250 nan 0.000 0.465 90 K N 0.529 120.974 120.400 0.075 0.000 2.366 90 K HA 0.055 4.373 4.320 -0.003 0.000 0.198 90 K C 1.874 178.444 176.600 -0.051 0.000 1.044 90 K CA 0.514 56.859 56.287 0.097 0.000 0.973 90 K CB -0.116 32.520 32.500 0.226 0.000 0.767 90 K HN 0.154 nan 8.250 nan 0.000 0.475 91 L N 1.420 122.611 121.223 -0.055 0.000 2.109 91 L HA -0.180 4.158 4.340 -0.003 0.000 0.207 91 L C 1.005 177.685 176.870 -0.315 0.000 1.086 91 L CA 1.617 56.217 54.840 -0.400 0.000 0.760 91 L CB -0.080 41.930 42.059 -0.082 0.000 0.910 91 L HN 0.101 nan 8.230 nan 0.000 0.437 92 D N -0.209 120.106 120.400 -0.141 0.000 2.097 92 D HA -0.174 4.464 4.640 -0.003 0.000 0.197 92 D C 1.812 178.051 176.300 -0.103 0.000 0.984 92 D CA 1.198 55.141 54.000 -0.095 0.000 0.826 92 D CB -0.374 40.399 40.800 -0.044 0.000 0.973 92 D HN 0.307 nan 8.370 nan 0.000 0.460 93 N N -0.117 118.528 118.700 -0.091 0.000 2.084 93 N HA -0.190 4.548 4.740 -0.003 0.000 0.190 93 N C 1.683 177.137 175.510 -0.094 0.000 1.030 93 N CA 0.759 53.768 53.050 -0.069 0.000 0.849 93 N CB -0.808 37.660 38.487 -0.033 0.000 1.012 93 N HN 0.258 nan 8.380 nan 0.000 0.423 94 Y N 2.045 122.153 120.300 -0.320 0.000 2.081 94 Y HA -0.228 4.321 4.550 -0.003 0.000 0.280 94 Y C 2.054 177.801 175.900 -0.254 0.000 1.163 94 Y CA 1.790 59.664 58.100 -0.377 0.000 1.135 94 Y CB -0.210 37.734 38.460 -0.860 0.000 0.970 94 Y HN -0.009 nan 8.280 nan 0.000 0.498 95 K N 0.240 120.467 120.400 -0.288 0.000 2.009 95 K HA -0.253 4.065 4.320 -0.003 0.000 0.210 95 K C 2.261 178.753 176.600 -0.180 0.000 1.049 95 K CA 1.853 58.010 56.287 -0.217 0.000 0.929 95 K CB -0.346 32.099 32.500 -0.092 0.000 0.714 95 K HN 0.244 nan 8.250 nan 0.000 0.440 96 K N 1.632 121.955 120.400 -0.129 0.000 2.032 96 K HA -0.303 4.016 4.320 -0.003 0.000 0.218 96 K C 2.174 178.713 176.600 -0.102 0.000 1.054 96 K CA 2.060 58.294 56.287 -0.088 0.000 0.941 96 K CB -0.099 32.361 32.500 -0.066 0.000 0.720 96 K HN -0.140 nan 8.250 nan 0.000 0.449 97 K N 1.102 121.421 120.400 -0.135 0.000 2.063 97 K HA -0.178 4.140 4.320 -0.003 0.000 0.208 97 K C 1.749 178.261 176.600 -0.147 0.000 1.048 97 K CA 2.194 58.406 56.287 -0.125 0.000 0.928 97 K CB -0.537 31.891 32.500 -0.120 0.000 0.713 97 K HN 0.323 nan 8.250 nan 0.000 0.442 98 D N -0.381 119.856 120.400 -0.273 0.000 2.117 98 D HA -0.137 4.501 4.640 -0.003 0.000 0.198 98 D C 1.638 177.886 176.300 -0.086 0.000 0.982 98 D CA 1.263 55.129 54.000 -0.222 0.000 0.828 98 D CB 0.120 40.694 40.800 -0.377 0.000 0.967 98 D HN 0.328 nan 8.370 nan 0.000 0.464 99 Q N -0.327 119.426 119.800 -0.078 0.000 2.224 99 Q HA -0.149 4.190 4.340 -0.003 0.000 0.203 99 Q C 1.888 177.886 176.000 -0.002 0.000 0.970 99 Q CA 1.073 56.859 55.803 -0.028 0.000 0.865 99 Q CB -0.021 28.702 28.738 -0.025 0.000 0.922 99 Q HN 0.288 nan 8.270 nan 0.000 0.445 100 E N 0.292 120.487 120.200 -0.008 0.000 2.047 100 E HA -0.163 4.185 4.350 -0.003 0.000 0.191 100 E C 2.110 178.761 176.600 0.084 0.000 0.987 100 E CA 1.825 58.239 56.400 0.023 0.000 0.799 100 E CB -0.051 29.646 29.700 -0.005 0.000 0.752 100 E HN 0.372 nan 8.360 nan 0.000 0.449 101 T N -1.252 113.354 114.554 0.085 0.000 3.014 101 T HA -0.001 4.347 4.350 -0.003 0.000 0.263 101 T C 1.635 176.449 174.700 0.189 0.000 1.078 101 T CA 0.512 62.730 62.100 0.197 0.000 1.135 101 T CB -0.050 68.940 68.868 0.203 0.000 0.895 101 T HN -0.089 nan 8.240 nan 0.000 0.480 102 K N 0.980 121.430 120.400 0.083 0.000 2.148 102 K HA 0.095 4.413 4.320 -0.003 0.000 0.204 102 K C 2.431 179.037 176.600 0.010 0.000 1.050 102 K CA 0.752 57.053 56.287 0.024 0.000 0.942 102 K CB -0.377 32.129 32.500 0.011 0.000 0.724 102 K HN 0.439 nan 8.250 nan 0.000 0.446 103 R N -0.179 120.350 120.500 0.049 0.000 2.092 103 R HA -0.181 4.157 4.340 -0.003 0.000 0.226 103 R C 2.145 178.480 176.300 0.058 0.000 1.140 103 R CA 1.882 58.008 56.100 0.043 0.000 0.910 103 R CB -0.646 29.689 30.300 0.060 0.000 0.822 103 R HN 0.258 nan 8.270 nan 0.000 0.433 104 W N 1.160 122.429 121.300 -0.050 0.000 2.276 104 W HA -0.282 4.377 4.660 -0.002 0.000 0.307 104 W C 1.565 178.038 176.519 -0.078 0.000 1.240 104 W CA 1.500 58.815 57.345 -0.050 0.000 1.249 104 W CB -0.473 28.967 29.460 -0.033 0.000 1.140 104 W HN 0.268 nan 8.180 nan 0.000 0.519 105 L N 2.045 123.091 121.223 -0.294 0.000 2.191 105 L HA -0.202 4.136 4.340 -0.003 0.000 0.212 105 L C 2.804 179.407 176.870 -0.446 0.000 1.103 105 L CA 2.343 56.827 54.840 -0.593 0.000 0.769 105 L CB -1.163 40.665 42.059 -0.385 0.000 0.908 105 L HN 0.086 nan 8.230 nan 0.000 0.438 106 K N -0.675 119.561 120.400 -0.273 0.000 2.147 106 K HA -0.170 4.148 4.320 -0.003 0.000 0.205 106 K C 1.027 177.500 176.600 -0.212 0.000 1.049 106 K CA 2.149 58.319 56.287 -0.195 0.000 0.936 106 K CB -0.753 31.678 32.500 -0.114 0.000 0.722 106 K HN 0.460 nan 8.250 nan 0.000 0.446 107 N N 0.128 118.669 118.700 -0.265 0.000 2.177 107 N HA 0.226 4.964 4.740 -0.003 0.000 0.218 107 N C -0.584 174.739 175.510 -0.311 0.000 1.182 107 N CA 0.019 52.934 53.050 -0.224 0.000 0.882 107 N CB 1.047 39.449 38.487 -0.141 0.000 1.052 107 N HN 0.303 nan 8.380 nan 0.000 0.519 108 A N 1.182 123.675 122.820 -0.545 0.000 2.531 108 A HA 0.268 4.586 4.320 -0.003 0.000 0.236 108 A C 0.837 178.228 177.584 -0.321 0.000 1.062 108 A CA -0.233 51.416 52.037 -0.646 0.000 0.760 108 A CB 0.080 18.388 19.000 -1.153 0.000 0.995 108 A HN 0.336 nan 8.150 nan 0.000 0.501 109 S N 2.368 117.957 115.700 -0.185 0.000 2.600 109 S HA 0.293 4.761 4.470 -0.003 0.000 0.265 109 S C -1.873 172.681 174.600 -0.077 0.000 1.325 109 S CA -0.536 57.608 58.200 -0.094 0.000 1.002 109 S CB 0.286 63.467 63.200 -0.033 0.000 0.921 109 S HN 0.465 nan 8.310 nan 0.000 0.554 110 P HA -0.102 nan 4.420 nan 0.000 0.215 110 P C 1.454 178.764 177.300 0.017 0.000 1.153 110 P CA 1.233 64.319 63.100 -0.022 0.000 0.853 110 P CB 0.053 31.744 31.700 -0.015 0.000 0.788 111 E N -0.503 119.714 120.200 0.029 0.000 2.072 111 E HA -0.205 4.143 4.350 -0.003 0.000 0.191 111 E C 1.577 178.248 176.600 0.117 0.000 0.985 111 E CA 1.088 57.526 56.400 0.064 0.000 0.801 111 E CB -0.341 29.386 29.700 0.045 0.000 0.750 111 E HN 0.125 nan 8.360 nan 0.000 0.452 112 D N -0.170 120.293 120.400 0.105 0.000 2.144 112 D HA -0.114 4.524 4.640 -0.003 0.000 0.200 112 D C 2.021 178.474 176.300 0.255 0.000 0.978 112 D CA 0.751 54.874 54.000 0.205 0.000 0.833 112 D CB 0.165 41.087 40.800 0.205 0.000 0.961 112 D HN 0.098 nan 8.370 nan 0.000 0.470 113 V N 0.849 120.810 119.914 0.079 0.000 2.427 113 V HA -0.178 3.940 4.120 -0.003 0.000 0.248 113 V C 2.346 178.552 176.094 0.188 0.000 1.051 113 V CA 1.318 63.651 62.300 0.055 0.000 1.048 113 V CB -0.269 31.505 31.823 -0.081 0.000 0.666 113 V HN 0.034 nan 8.190 nan 0.000 0.456 114 E N -0.462 119.834 120.200 0.160 0.000 2.106 114 E HA -0.204 4.145 4.350 -0.003 0.000 0.192 114 E C 1.969 178.688 176.600 0.198 0.000 0.984 114 E CA 1.161 57.652 56.400 0.152 0.000 0.806 114 E CB -0.413 29.353 29.700 0.110 0.000 0.750 114 E HN 0.689 nan 8.360 nan 0.000 0.458 115 Y N -0.708 119.674 120.300 0.137 0.000 2.242 115 Y HA -0.247 4.301 4.550 -0.003 0.000 0.291 115 Y C 2.039 178.033 175.900 0.157 0.000 1.137 115 Y CA 1.834 60.010 58.100 0.127 0.000 1.181 115 Y CB -0.371 38.171 38.460 0.137 0.000 0.989 115 Y HN 0.209 nan 8.280 nan 0.000 0.527 116 Y N 1.000 121.447 120.300 0.245 0.000 2.145 116 Y HA -0.254 4.295 4.550 -0.002 0.000 0.286 116 Y C 2.160 178.097 175.900 0.061 0.000 1.145 116 Y CA 2.148 60.364 58.100 0.195 0.000 1.148 116 Y CB -0.659 37.988 38.460 0.311 0.000 0.981 116 Y HN 0.116 nan 8.280 nan 0.000 0.507 117 N N -0.474 118.377 118.700 0.253 0.000 2.188 117 N HA -0.197 4.541 4.740 -0.003 0.000 0.184 117 N C 1.938 177.422 175.510 -0.042 0.000 1.018 117 N CA 1.611 54.730 53.050 0.115 0.000 0.858 117 N CB -0.847 37.727 38.487 0.143 0.000 0.989 117 N HN 0.401 nan 8.380 nan 0.000 0.426 118 C N 1.312 120.567 119.300 -0.075 0.000 2.432 118 C HA -0.023 4.436 4.460 -0.003 0.000 0.277 118 C C 2.736 177.600 174.990 -0.210 0.000 1.249 118 C CA 0.402 59.340 59.018 -0.134 0.000 1.725 118 C CB -0.705 26.945 27.740 -0.151 0.000 2.028 118 C HN 0.454 nan 8.230 nan 0.000 0.477 119 Q N 0.317 119.930 119.800 -0.312 0.000 2.084 119 Q HA -0.150 4.188 4.340 -0.003 0.000 0.202 119 Q C 2.270 178.106 176.000 -0.274 0.000 0.978 119 Q CA 1.359 56.967 55.803 -0.324 0.000 0.844 119 Q CB -0.557 27.946 28.738 -0.391 0.000 0.898 119 Q HN 0.676 nan 8.270 nan 0.000 0.426 120 Q N 0.490 120.106 119.800 -0.307 0.000 2.224 120 Q HA -0.088 4.250 4.340 -0.003 0.000 0.203 120 Q C 1.783 177.673 176.000 -0.183 0.000 0.970 120 Q CA 0.786 56.427 55.803 -0.270 0.000 0.865 120 Q CB 0.046 28.590 28.738 -0.323 0.000 0.922 120 Q HN 0.533 nan 8.270 nan 0.000 0.445 121 E N 0.292 120.401 120.200 -0.151 0.000 2.046 121 E HA -0.088 4.260 4.350 -0.003 0.000 0.190 121 E C 2.203 178.718 176.600 -0.142 0.000 0.982 121 E CA 0.526 56.859 56.400 -0.113 0.000 0.800 121 E CB -0.024 29.627 29.700 -0.082 0.000 0.756 121 E HN 0.265 nan 8.360 nan 0.000 0.449 122 L N 0.648 121.775 121.223 -0.159 0.000 1.989 122 L HA -0.211 4.128 4.340 -0.003 0.000 0.211 122 L C 2.688 179.425 176.870 -0.222 0.000 1.071 122 L CA 1.395 56.137 54.840 -0.163 0.000 0.749 122 L CB -0.845 41.120 42.059 -0.156 0.000 0.890 122 L HN 0.153 nan 8.230 nan 0.000 0.431 123 T N -1.003 113.388 114.554 -0.272 0.000 2.665 123 T HA -0.281 4.068 4.350 -0.003 0.000 0.268 123 T C 1.533 175.869 174.700 -0.607 0.000 1.035 123 T CA 2.053 63.895 62.100 -0.430 0.000 1.151 123 T CB -0.346 68.296 68.868 -0.377 0.000 0.862 123 T HN 0.377 nan 8.240 nan 0.000 0.438 124 D N 0.401 120.578 120.400 -0.371 0.000 2.219 124 D HA -0.098 4.541 4.640 -0.003 0.000 0.205 124 D C 1.884 178.050 176.300 -0.222 0.000 0.970 124 D CA 0.737 54.576 54.000 -0.268 0.000 0.851 124 D CB -0.019 40.714 40.800 -0.111 0.000 0.943 124 D HN 0.232 nan 8.370 nan 0.000 0.488 125 D N -0.345 119.929 120.400 -0.209 0.000 2.084 125 D HA -0.110 4.528 4.640 -0.003 0.000 0.196 125 D C 2.092 178.267 176.300 -0.209 0.000 0.985 125 D CA 0.439 54.346 54.000 -0.156 0.000 0.826 125 D CB -0.027 40.702 40.800 -0.118 0.000 0.978 125 D HN 0.194 nan 8.370 nan 0.000 0.456 126 L N 0.963 122.018 121.223 -0.279 0.000 2.043 126 L HA -0.190 4.148 4.340 -0.003 0.000 0.212 126 L C 2.206 178.712 176.870 -0.606 0.000 1.075 126 L CA 1.673 56.319 54.840 -0.323 0.000 0.752 126 L CB -1.693 40.204 42.059 -0.270 0.000 0.891 126 L HN 0.302 nan 8.230 nan 0.000 0.432 127 H N -0.879 117.767 119.070 -0.705 0.000 2.423 127 H HA -0.082 4.472 4.556 -0.003 0.000 0.297 127 H C 2.002 176.963 175.328 -0.611 0.000 1.075 127 H CA 0.429 55.906 56.048 -0.953 0.000 1.342 127 H CB 0.346 29.824 29.762 -0.473 0.000 1.395 127 H HN 0.201 nan 8.280 nan 0.000 0.530 128 K N 0.967 121.237 120.400 -0.216 0.000 2.148 128 K HA -0.119 4.200 4.320 -0.003 0.000 0.204 128 K C 1.974 178.532 176.600 -0.070 0.000 1.050 128 K CA 0.883 57.110 56.287 -0.100 0.000 0.942 128 K CB -0.086 32.383 32.500 -0.052 0.000 0.724 128 K HN 0.548 nan 8.250 nan 0.000 0.446 129 Q N -0.411 119.321 119.800 -0.113 0.000 2.119 129 Q HA -0.132 4.206 4.340 -0.003 0.000 0.201 129 Q C 1.770 177.847 176.000 0.128 0.000 0.972 129 Q CA 1.036 56.847 55.803 0.013 0.000 0.847 129 Q CB -0.217 28.535 28.738 0.022 0.000 0.903 129 Q HN 0.309 nan 8.270 nan 0.000 0.433 130 Y N 1.290 121.517 120.300 -0.122 0.000 2.348 130 Y HA -0.220 4.329 4.550 -0.002 0.000 0.285 130 Y C 1.707 177.463 175.900 -0.241 0.000 1.173 130 Y CA 1.004 58.957 58.100 -0.245 0.000 1.263 130 Y CB -0.569 37.469 38.460 -0.703 0.000 0.974 130 Y HN 0.268 nan 8.280 nan 0.000 0.547 131 Q N -0.380 119.439 119.800 0.030 0.000 2.360 131 Q HA 0.208 4.547 4.340 -0.003 0.000 0.202 131 Q C -0.060 176.102 176.000 0.270 0.000 0.915 131 Q CA 0.161 55.960 55.803 -0.005 0.000 0.943 131 Q CB 0.459 29.232 28.738 0.058 0.000 1.064 131 Q HN 0.352 nan 8.270 nan 0.000 0.511 132 I N 1.279 122.029 120.570 0.300 0.000 2.354 132 I HA 0.186 4.355 4.170 -0.003 0.000 0.292 132 I C -0.156 175.943 176.117 -0.031 0.000 0.989 132 I CA -1.013 60.400 61.300 0.188 0.000 1.188 132 I CB 1.866 39.975 38.000 0.181 0.000 1.342 132 I HN -0.210 nan 8.210 nan 0.000 0.457 133 V N 5.842 125.296 119.914 -0.766 0.000 2.529 133 V HA 0.041 4.160 4.120 -0.003 0.000 0.292 133 V C 1.334 177.137 176.094 -0.484 0.000 1.028 133 V CA 0.514 62.270 62.300 -0.907 0.000 1.074 133 V CB 0.914 31.976 31.823 -1.270 0.000 0.958 133 V HN 1.075 nan 8.190 nan 0.000 0.481 134 G N 4.835 113.398 108.800 -0.396 0.000 2.887 134 G HA2 0.235 4.194 3.960 -0.003 0.000 0.211 134 G HA3 0.235 4.194 3.960 -0.003 0.000 0.211 134 G C 0.518 175.278 174.900 -0.234 0.000 1.152 134 G CA 0.029 44.989 45.100 -0.233 0.000 0.769 134 G HN 0.609 nan 8.290 nan 0.000 0.541 135 R N -1.623 118.671 120.500 -0.343 0.000 2.780 135 R HA 0.441 4.779 4.340 -0.003 0.000 0.280 135 R C -2.328 173.742 176.300 -0.383 0.000 1.016 135 R CA -0.727 55.212 56.100 -0.268 0.000 0.854 135 R CB 0.509 30.713 30.300 -0.159 0.000 1.293 135 R HN -0.039 nan 8.270 nan 0.000 0.483 136 I N 2.705 123.087 120.570 -0.313 0.000 2.478 136 I HA 0.277 4.445 4.170 -0.003 0.000 0.287 136 I C 0.297 176.208 176.117 -0.342 0.000 1.042 136 I CA -0.428 60.603 61.300 -0.448 0.000 1.067 136 I CB 1.936 39.579 38.000 -0.596 0.000 1.233 136 I HN 0.622 nan 8.210 nan 0.000 0.431 137 I N 3.469 123.860 120.570 -0.298 0.000 4.081 137 I HA 0.897 5.065 4.170 -0.003 0.000 0.333 137 I C 0.264 176.368 176.117 -0.021 0.000 1.413 137 I CA -0.336 60.930 61.300 -0.057 0.000 1.110 137 I CB 0.235 38.274 38.000 0.065 0.000 1.082 137 I HN 0.423 nan 8.210 nan 0.000 0.402 138 A N 1.024 123.671 122.820 -0.289 0.000 2.596 138 A HA 0.577 4.895 4.320 -0.003 0.000 0.305 138 A C -1.160 176.377 177.584 -0.079 0.000 1.032 138 A CA -0.606 51.381 52.037 -0.083 0.000 0.776 138 A CB 0.342 19.293 19.000 -0.081 0.000 1.253 138 A HN 0.520 nan 8.150 nan 0.000 0.402 139 H N 0.156 119.272 119.070 0.077 0.000 2.737 139 H HA 0.888 5.442 4.556 -0.003 0.000 0.358 139 H C -0.072 175.427 175.328 0.285 0.000 1.187 139 H CA -0.213 55.888 56.048 0.088 0.000 1.221 139 H CB 1.524 31.295 29.762 0.016 0.000 1.799 139 H HN 0.987 nan 8.280 nan 0.000 0.568 140 S N -0.206 115.537 115.700 0.072 0.000 2.654 140 S HA 0.472 4.940 4.470 -0.003 0.000 0.283 140 S C 0.465 174.994 174.600 -0.118 0.000 1.180 140 S CA -0.278 57.845 58.200 -0.128 0.000 1.021 140 S CB 0.549 63.614 63.200 -0.225 0.000 1.018 140 S HN 1.087 nan 8.310 nan 0.000 0.532 149 P HA 0.384 nan 4.420 nan 0.000 0.282 149 P C -0.905 176.288 177.300 -0.179 0.000 1.259 149 P CA -0.444 62.664 63.100 0.013 0.000 0.826 149 P CB 1.566 33.292 31.700 0.044 0.000 1.064 150 D N 0.516 120.862 120.400 -0.089 0.000 2.339 150 D HA 0.251 4.889 4.640 -0.003 0.000 0.245 150 D C -0.436 175.842 176.300 -0.036 0.000 1.115 150 D CA 0.588 54.619 54.000 0.052 0.000 0.917 150 D CB 0.330 41.258 40.800 0.214 0.000 1.192 150 D HN 0.292 nan 8.370 nan 0.000 0.428 151 Y N -0.042 120.433 120.300 0.291 0.000 2.462 151 Y HA 0.245 4.793 4.550 -0.003 0.000 0.346 151 Y C -0.450 175.269 175.900 -0.303 0.000 0.976 151 Y CA -1.156 56.945 58.100 0.002 0.000 1.044 151 Y CB 1.314 39.688 38.460 -0.143 0.000 1.230 151 Y HN 0.232 nan 8.280 nan 0.000 0.455 152 Y N 2.856 122.699 120.300 -0.762 0.000 2.477 152 Y HA 0.403 4.951 4.550 -0.004 0.000 0.349 152 Y C -0.490 175.006 175.900 -0.673 0.000 0.977 152 Y CA -1.162 56.293 58.100 -1.075 0.000 1.214 152 Y CB 0.117 37.784 38.460 -1.321 0.000 1.124 152 Y HN 0.666 nan 8.280 nan 0.000 0.521 153 C N 5.918 124.705 119.300 -0.854 0.000 2.319 153 C HA 0.448 4.906 4.460 -0.003 0.000 0.335 153 C C -0.040 174.259 174.990 -1.152 0.000 1.274 153 C CA -1.190 57.224 59.018 -1.006 0.000 1.806 153 C CB 0.295 27.245 27.740 -1.317 0.000 2.329 153 C HN 0.720 nan 8.230 nan 0.000 0.524 154 K N 2.304 122.130 120.400 -0.955 0.000 2.248 154 K HA 0.342 4.660 4.320 -0.003 0.000 0.281 154 K C -1.335 174.786 176.600 -0.799 0.000 1.054 154 K CA -0.144 55.639 56.287 -0.840 0.000 0.903 154 K CB 0.173 32.231 32.500 -0.736 0.000 1.077 154 K HN 0.685 nan 8.250 nan 0.000 0.474 155 W N 3.610 124.684 121.300 -0.377 0.000 2.365 155 W HA 0.276 4.934 4.660 -0.004 0.000 0.316 155 W C 0.375 176.772 176.519 -0.203 0.000 1.164 155 W CA -0.684 56.498 57.345 -0.272 0.000 1.204 155 W CB 0.920 30.250 29.460 -0.217 0.000 1.213 155 W HN 0.506 nan 8.180 nan 0.000 0.539 156 Q N 1.812 121.675 119.800 0.106 0.000 2.263 156 Q HA 0.223 4.561 4.340 -0.003 0.000 0.289 156 Q C 1.295 177.381 176.000 0.144 0.000 1.061 156 Q CA 1.732 57.578 55.803 0.072 0.000 0.927 156 Q CB 0.246 29.025 28.738 0.068 0.000 1.154 156 Q HN 0.907 nan 8.270 nan 0.000 0.378 157 G N 3.132 111.992 108.800 0.100 0.000 2.179 157 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.260 157 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.260 157 G C -0.184 174.778 174.900 0.102 0.000 0.977 157 G CA 0.255 45.446 45.100 0.153 0.000 0.641 157 G HN 0.522 nan 8.290 nan 0.000 0.533 158 L N 0.503 121.730 121.223 0.006 0.000 2.333 158 L HA 0.552 4.890 4.340 -0.003 0.000 0.269 158 L C -2.064 174.771 176.870 -0.059 0.000 1.010 158 L CA -2.559 52.225 54.840 -0.093 0.000 0.818 158 L CB 2.029 43.971 42.059 -0.194 0.000 1.306 158 L HN -0.161 nan 8.230 nan 0.000 0.430 159 P HA -0.016 nan 4.420 nan 0.000 0.270 159 P C -0.123 177.179 177.300 0.003 0.000 1.227 159 P CA -0.019 63.099 63.100 0.030 0.000 0.788 159 P CB 0.356 32.076 31.700 0.032 0.000 0.926 160 Y N -0.019 120.266 120.300 -0.024 0.000 2.497 160 Y HA -0.141 4.410 4.550 0.002 0.000 0.292 160 Y C 2.285 178.175 175.900 -0.016 0.000 1.137 160 Y CA 1.688 59.769 58.100 -0.032 0.000 1.285 160 Y CB -0.675 37.777 38.460 -0.013 0.000 0.991 160 Y HN 0.306 nan 8.280 nan 0.000 0.556 161 S N -1.051 114.716 115.700 0.111 0.000 2.555 161 S HA -0.054 4.414 4.470 -0.003 0.000 0.230 161 S C 1.088 175.705 174.600 0.029 0.000 0.978 161 S CA 0.691 58.936 58.200 0.076 0.000 0.934 161 S CB -0.065 63.171 63.200 0.059 0.000 0.766 161 S HN 0.360 nan 8.310 nan 0.000 0.533 162 E N 0.369 120.561 120.200 -0.013 0.000 2.501 162 E HA 0.251 4.599 4.350 -0.003 0.000 0.201 162 E C 0.233 176.827 176.600 -0.011 0.000 1.016 162 E CA -0.242 56.149 56.400 -0.016 0.000 0.920 162 E CB -0.209 29.469 29.700 -0.036 0.000 1.023 162 E HN 0.469 nan 8.360 nan 0.000 0.474 163 C N 2.036 121.227 119.300 -0.181 0.000 2.745 163 C HA 0.366 4.824 4.460 -0.003 0.000 0.387 163 C C 1.165 175.876 174.990 -0.465 0.000 1.312 163 C CA -0.209 58.508 59.018 -0.502 0.000 2.204 163 C CB -0.103 27.084 27.740 -0.922 0.000 2.686 163 C HN 0.423 nan 8.230 nan 0.000 0.705 164 S N -0.221 115.122 115.700 -0.595 0.000 2.547 164 S HA 0.530 4.998 4.470 -0.003 0.000 0.270 164 S C -1.590 172.858 174.600 -0.252 0.000 1.150 164 S CA -0.821 57.241 58.200 -0.230 0.000 0.850 164 S CB 0.341 63.635 63.200 0.156 0.000 1.118 164 S HN 0.734 nan 8.310 nan 0.000 0.461 165 W N 1.500 122.850 121.300 0.083 0.000 2.272 165 W HA 0.573 5.231 4.660 -0.003 0.000 0.318 165 W C 0.567 177.149 176.519 0.105 0.000 1.255 165 W CA 0.268 57.693 57.345 0.133 0.000 1.200 165 W CB 0.759 30.296 29.460 0.128 0.000 1.170 165 W HN 0.578 nan 8.180 nan 0.000 0.549 166 E N 1.528 121.938 120.200 0.350 0.000 2.340 166 E HA 0.069 4.417 4.350 -0.003 0.000 0.273 166 E C -1.480 175.279 176.600 0.265 0.000 0.891 166 E CA -1.131 55.448 56.400 0.298 0.000 0.757 166 E CB 1.820 31.694 29.700 0.289 0.000 1.231 166 E HN 0.350 nan 8.360 nan 0.000 0.439 167 D N 0.541 121.064 120.400 0.205 0.000 2.434 167 D HA 0.069 4.708 4.640 -0.003 0.000 0.252 167 D C 1.335 177.728 176.300 0.155 0.000 1.185 167 D CA 0.528 54.620 54.000 0.152 0.000 0.886 167 D CB 0.824 41.688 40.800 0.106 0.000 1.148 167 D HN 0.561 nan 8.370 nan 0.000 0.483 168 G N 3.395 112.314 108.800 0.198 0.000 2.442 168 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.219 168 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.219 168 G C 1.464 176.318 174.900 -0.076 0.000 1.141 168 G CA 0.826 46.103 45.100 0.294 0.000 0.763 168 G HN 0.662 nan 8.290 nan 0.000 0.554 169 A N 0.063 122.717 122.820 -0.276 0.000 1.972 169 A HA 0.061 4.380 4.320 -0.003 0.000 0.219 169 A C 2.322 179.711 177.584 -0.325 0.000 1.169 169 A CA 1.655 53.299 52.037 -0.655 0.000 0.635 169 A CB -0.313 18.529 19.000 -0.263 0.000 0.810 169 A HN 0.401 nan 8.150 nan 0.000 0.446 170 L N 0.030 121.164 121.223 -0.149 0.000 2.068 170 L HA -0.034 4.304 4.340 -0.003 0.000 0.204 170 L C 2.157 178.990 176.870 -0.061 0.000 1.076 170 L CA 2.005 56.766 54.840 -0.132 0.000 0.753 170 L CB -0.571 41.385 42.059 -0.173 0.000 0.910 170 L HN 0.530 nan 8.230 nan 0.000 0.439 171 I N -2.384 118.211 120.570 0.042 0.000 2.761 171 I HA -0.030 4.138 4.170 -0.003 0.000 0.261 171 I C 2.378 178.544 176.117 0.082 0.000 1.198 171 I CA 1.320 62.728 61.300 0.180 0.000 1.482 171 I CB -1.602 36.517 38.000 0.198 0.000 1.100 171 I HN 0.248 nan 8.210 nan 0.000 0.445 172 S N 1.316 116.993 115.700 -0.039 0.000 2.402 172 S HA -0.119 4.350 4.470 -0.003 0.000 0.229 172 S C 2.223 176.766 174.600 -0.095 0.000 1.021 172 S CA 1.269 59.429 58.200 -0.066 0.000 0.974 172 S CB -1.071 62.064 63.200 -0.109 0.000 0.800 172 S HN 0.616 nan 8.310 nan 0.000 0.484 173 K N 1.453 121.775 120.400 -0.130 0.000 2.211 173 K HA 0.037 4.355 4.320 -0.003 0.000 0.204 173 K C 2.023 178.506 176.600 -0.196 0.000 1.047 173 K CA 1.788 58.000 56.287 -0.126 0.000 0.935 173 K CB -0.690 31.748 32.500 -0.103 0.000 0.728 173 K HN 0.694 nan 8.250 nan 0.000 0.452 174 K N -2.255 117.929 120.400 -0.359 0.000 2.511 174 K HA 0.233 4.552 4.320 -0.003 0.000 0.209 174 K C -0.543 175.574 176.600 -0.806 0.000 1.301 174 K CA -0.090 55.801 56.287 -0.660 0.000 0.967 174 K CB 0.847 32.748 32.500 -0.999 0.000 1.109 174 K HN 0.266 nan 8.250 nan 0.000 0.561 175 F N 1.630 121.556 119.950 -0.040 0.000 2.831 175 F HA 0.298 4.825 4.527 -0.001 0.000 0.355 175 F C 1.171 176.917 175.800 -0.090 0.000 1.341 175 F CA -0.695 57.265 58.000 -0.068 0.000 1.201 175 F CB 0.921 39.859 39.000 -0.104 0.000 1.058 175 F HN -0.036 nan 8.300 nan 0.000 0.514 176 Q N 1.938 121.752 119.800 0.024 0.000 2.124 176 Q HA -0.102 4.236 4.340 -0.003 0.000 0.202 176 Q C 2.220 178.244 176.000 0.039 0.000 0.977 176 Q CA 2.049 57.866 55.803 0.023 0.000 0.850 176 Q CB -0.145 28.605 28.738 0.019 0.000 0.901 176 Q HN 0.480 nan 8.270 nan 0.000 0.429 177 A N -0.742 122.106 122.820 0.047 0.000 1.972 177 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 177 A C 2.383 179.992 177.584 0.041 0.000 1.169 177 A CA 1.499 53.565 52.037 0.047 0.000 0.635 177 A CB -1.037 17.991 19.000 0.047 0.000 0.810 177 A HN 0.580 nan 8.150 nan 0.000 0.446 178 C N -0.425 118.892 119.300 0.029 0.000 2.446 178 C HA 0.008 4.467 4.460 -0.003 0.000 0.279 178 C C 2.497 177.453 174.990 -0.057 0.000 1.366 178 C CA 0.734 59.734 59.018 -0.029 0.000 1.763 178 C CB -1.284 26.402 27.740 -0.089 0.000 1.929 178 C HN 0.789 nan 8.230 nan 0.000 0.509 179 I N -1.100 119.429 120.570 -0.069 0.000 3.059 179 I HA 0.014 4.182 4.170 -0.003 0.000 0.270 179 I C 1.639 177.886 176.117 0.218 0.000 1.238 179 I CA 1.497 62.761 61.300 -0.060 0.000 1.478 179 I CB -0.539 37.344 38.000 -0.195 0.000 1.097 179 I HN 0.123 nan 8.210 nan 0.000 0.455 180 D N 1.967 122.462 120.400 0.160 0.000 2.110 180 D HA -0.127 4.511 4.640 -0.003 0.000 0.202 180 D C 2.004 178.391 176.300 0.146 0.000 0.975 180 D CA 1.271 55.380 54.000 0.183 0.000 0.839 180 D CB -0.248 40.616 40.800 0.107 0.000 0.996 180 D HN 0.491 nan 8.370 nan 0.000 0.464 181 E N 0.104 120.356 120.200 0.086 0.000 2.147 181 E HA -0.252 4.096 4.350 -0.003 0.000 0.199 181 E C 2.001 178.642 176.600 0.068 0.000 1.005 181 E CA 1.033 57.470 56.400 0.061 0.000 0.810 181 E CB -0.275 29.449 29.700 0.040 0.000 0.736 181 E HN 0.341 nan 8.360 nan 0.000 0.460 182 Y N 0.267 120.528 120.300 -0.064 0.000 2.089 182 Y HA -0.230 4.317 4.550 -0.004 0.000 0.282 182 Y C 1.828 177.655 175.900 -0.122 0.000 1.139 182 Y CA 1.643 59.655 58.100 -0.146 0.000 1.123 182 Y CB -0.556 37.730 38.460 -0.289 0.000 0.980 182 Y HN -0.036 nan 8.280 nan 0.000 0.493 183 F N 0.076 119.939 119.950 -0.146 0.000 2.456 183 F HA -0.097 4.429 4.527 -0.001 0.000 0.298 183 F C 2.624 178.328 175.800 -0.160 0.000 1.104 183 F CA 0.881 58.733 58.000 -0.247 0.000 1.435 183 F CB -0.241 38.719 39.000 -0.067 0.000 1.078 183 F HN 0.212 nan 8.300 nan 0.000 0.546 184 S N 0.197 115.940 115.700 0.071 0.000 2.522 184 S HA -0.060 4.409 4.470 -0.003 0.000 0.227 184 S C 1.552 176.146 174.600 -0.010 0.000 0.986 184 S CA 0.248 58.470 58.200 0.035 0.000 0.929 184 S CB -0.321 62.902 63.200 0.039 0.000 0.769 184 S HN 0.398 nan 8.310 nan 0.000 0.529 185 R N 0.693 121.155 120.500 -0.063 0.000 2.362 185 R HA 0.312 4.650 4.340 -0.003 0.000 0.227 185 R C 0.766 177.009 176.300 -0.095 0.000 0.905 185 R CA 0.449 56.508 56.100 -0.069 0.000 1.067 185 R CB -0.135 30.125 30.300 -0.066 0.000 1.078 185 R HN 0.515 nan 8.270 nan 0.000 0.516 186 K N 0.000 120.333 120.400 -0.112 0.000 2.780 186 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 186 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 186 K CB 0.000 32.419 32.500 -0.136 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543