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 2b2u_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 NQKXXAGYPD YYCKWQGLPY DATA SEQUENCE SECSWEDGAL ISKKFQACID EYFSR 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 0.000 176.596 176.600 -0.006 0.000 1.382 11 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 11 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 12 E N -1.849 118.345 120.200 -0.009 0.000 2.446 12 E HA 0.963 5.313 4.350 -0.001 0.000 0.267 12 E C -0.213 176.378 176.600 -0.016 0.000 0.955 12 E CA -0.942 55.453 56.400 -0.009 0.000 0.842 12 E CB 2.297 31.991 29.700 -0.010 0.000 1.504 12 E HN 1.161 nan 8.360 nan 0.000 0.438 13 F N 0.523 120.460 119.950 -0.022 0.000 2.578 13 F HA 0.156 4.683 4.527 -0.001 0.000 0.291 13 F C -1.107 174.670 175.800 -0.038 0.000 0.916 13 F CA -1.438 56.538 58.000 -0.040 0.000 1.013 13 F CB 0.025 39.016 39.000 -0.016 0.000 1.317 13 F HN 0.326 nan 8.300 nan 0.000 0.613 14 E N 1.518 121.649 120.200 -0.116 0.000 2.369 14 E HA 0.604 4.954 4.350 -0.001 0.000 0.255 14 E C 0.106 176.737 176.600 0.051 0.000 1.172 14 E CA 0.128 56.473 56.400 -0.092 0.000 0.932 14 E CB 1.994 31.415 29.700 -0.465 0.000 1.040 14 E HN 1.146 nan 8.360 nan 0.000 0.454 15 T N -0.530 114.128 114.554 0.172 0.000 2.886 15 T HA 0.503 4.853 4.350 -0.001 0.000 0.292 15 T C -0.485 174.337 174.700 0.203 0.000 1.012 15 T CA -1.019 61.180 62.100 0.164 0.000 0.982 15 T CB 0.411 69.324 68.868 0.074 0.000 1.018 15 T HN 0.422 nan 8.240 nan 0.000 0.451 16 I N 2.973 123.562 120.570 0.032 0.000 2.529 16 I HA 0.477 4.647 4.170 -0.001 0.000 0.284 16 I C 1.064 176.991 176.117 -0.317 0.000 1.082 16 I CA 0.084 61.190 61.300 -0.323 0.000 1.406 16 I CB 0.997 38.567 38.000 -0.716 0.000 1.405 16 I HN 0.919 nan 8.210 nan 0.000 0.548 17 E N 5.885 125.871 120.200 -0.356 0.000 2.110 17 E HA 0.184 4.534 4.350 -0.001 0.000 0.193 17 E C 0.367 176.763 176.600 -0.341 0.000 0.950 17 E CA -0.076 56.165 56.400 -0.265 0.000 0.840 17 E CB 0.430 30.022 29.700 -0.180 0.000 0.809 17 E HN 0.703 nan 8.360 nan 0.000 0.465 18 R N 0.085 120.307 120.500 -0.463 0.000 2.621 18 R HA 0.254 4.594 4.340 -0.001 0.000 0.284 18 R C -1.659 174.291 176.300 -0.583 0.000 0.998 18 R CA -0.663 55.190 56.100 -0.412 0.000 0.895 18 R CB 1.191 31.349 30.300 -0.237 0.000 1.195 18 R HN 0.017 nan 8.270 nan 0.000 0.450 19 F N 4.255 123.996 119.950 -0.349 0.000 2.438 19 F HA 0.152 4.679 4.527 -0.000 0.000 0.360 19 F C 1.556 177.122 175.800 -0.390 0.000 1.118 19 F CA -0.234 57.439 58.000 -0.545 0.000 1.164 19 F CB 0.986 39.400 39.000 -0.977 0.000 1.131 19 F HN 0.377 nan 8.300 nan 0.000 0.527 20 M N 0.542 120.008 119.600 -0.224 0.000 2.357 20 M HA 0.076 4.556 4.480 -0.001 0.000 0.266 20 M C 0.107 176.394 176.300 -0.021 0.000 1.095 20 M CA 1.000 56.215 55.300 -0.142 0.000 1.156 20 M CB -0.593 31.860 32.600 -0.246 0.000 1.365 20 M HN 0.495 nan 8.290 nan 0.000 0.447 21 D N -1.314 119.030 120.400 -0.093 0.000 2.798 21 D HA 0.259 4.898 4.640 -0.001 0.000 0.265 21 D C -1.810 174.566 176.300 0.127 0.000 1.223 21 D CA -0.534 53.519 54.000 0.089 0.000 0.743 21 D CB 1.614 42.458 40.800 0.074 0.000 1.276 21 D HN 0.291 nan 8.370 nan 0.000 0.421 22 C N 1.232 120.761 119.300 0.383 0.000 2.888 22 C HA 1.029 5.489 4.460 -0.001 0.000 0.308 22 C C -0.699 174.472 174.990 0.301 0.000 1.213 22 C CA -0.699 58.558 59.018 0.398 0.000 1.461 22 C CB 1.425 29.251 27.740 0.144 0.000 1.934 22 C HN 0.799 nan 8.230 nan 0.000 0.474 23 R N 1.598 122.146 120.500 0.079 0.000 2.817 23 R HA 0.868 5.208 4.340 -0.001 0.000 0.268 23 R C -1.885 174.232 176.300 -0.305 0.000 1.027 23 R CA -0.734 55.238 56.100 -0.213 0.000 0.928 23 R CB 1.147 31.101 30.300 -0.577 0.000 1.228 23 R HN 0.536 nan 8.270 nan 0.000 0.469 24 I N 0.631 121.019 120.570 -0.305 0.000 2.359 24 I HA 0.610 4.780 4.170 -0.001 0.000 0.294 24 I C 0.248 175.944 176.117 -0.701 0.000 0.987 24 I CA 0.189 61.291 61.300 -0.329 0.000 1.225 24 I CB 1.799 39.724 38.000 -0.124 0.000 1.366 24 I HN 0.860 nan 8.210 nan 0.000 0.466 25 G N 4.354 112.630 108.800 -0.874 0.000 2.695 25 G HA2 0.513 4.472 3.960 -0.001 0.000 0.290 25 G HA3 0.513 4.472 3.960 -0.001 0.000 0.290 25 G C -1.115 173.163 174.900 -1.037 0.000 1.410 25 G CA -1.075 43.224 45.100 -1.335 0.000 0.844 25 G HN 0.538 nan 8.290 nan 0.000 0.478 26 R N 0.428 120.459 120.500 -0.781 0.000 2.619 26 R HA 0.049 4.389 4.340 -0.001 0.000 0.268 26 R C 0.058 176.325 176.300 -0.055 0.000 0.990 26 R CA 0.339 56.431 56.100 -0.013 0.000 1.092 26 R CB 0.294 30.674 30.300 0.133 0.000 0.935 26 R HN 0.352 nan 8.270 nan 0.000 0.415 27 K N 2.450 122.873 120.400 0.039 0.000 2.416 27 K HA 0.073 4.393 4.320 -0.001 0.000 0.283 27 K C 0.730 177.336 176.600 0.011 0.000 1.037 27 K CA 0.900 57.197 56.287 0.015 0.000 0.995 27 K CB 0.925 33.448 32.500 0.037 0.000 0.938 27 K HN 0.950 nan 8.250 nan 0.000 0.475 28 G N 1.862 110.664 108.800 0.003 0.000 2.194 28 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.236 28 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.236 28 G C 0.370 175.273 174.900 0.004 0.000 0.987 28 G CA -0.000 45.107 45.100 0.011 0.000 0.635 28 G HN 0.693 nan 8.290 nan 0.000 0.520 29 A N 1.107 123.911 122.820 -0.025 0.000 3.135 29 A HA 0.659 4.978 4.320 -0.001 0.000 0.253 29 A C 0.905 178.480 177.584 -0.015 0.000 1.638 29 A CA 1.398 53.410 52.037 -0.043 0.000 1.295 29 A CB -0.708 18.227 19.000 -0.109 0.000 1.106 29 A HN 1.710 nan 8.150 nan 0.000 0.648 30 T N -3.468 111.112 114.554 0.042 0.000 2.883 30 T HA 0.813 5.162 4.350 -0.001 0.000 0.296 30 T C 0.270 175.030 174.700 0.098 0.000 1.117 30 T CA -0.010 62.158 62.100 0.113 0.000 1.006 30 T CB 1.501 70.440 68.868 0.119 0.000 1.191 30 T HN 2.071 nan 8.240 nan 0.000 0.508 31 G N 0.485 109.361 108.800 0.126 0.000 2.615 31 G HA2 0.271 4.230 3.960 -0.001 0.000 0.218 31 G HA3 0.271 4.230 3.960 -0.001 0.000 0.218 31 G C 0.994 175.921 174.900 0.044 0.000 1.339 31 G CA 0.403 45.551 45.100 0.081 0.000 0.884 31 G HN 1.833 nan 8.290 nan 0.000 0.559 32 A N -1.267 121.555 122.820 0.003 0.000 1.923 32 A HA -0.164 4.155 4.320 -0.001 0.000 0.222 32 A C 2.701 180.271 177.584 -0.023 0.000 1.258 32 A CA 4.330 56.356 52.037 -0.018 0.000 0.670 32 A CB -1.643 17.353 19.000 -0.008 0.000 0.834 32 A HN 2.601 nan 8.150 nan 0.000 0.470 33 T N -2.464 112.090 114.554 -0.002 0.000 3.227 33 T HA 0.051 4.400 4.350 -0.001 0.000 0.257 33 T C 1.052 175.745 174.700 -0.012 0.000 1.162 33 T CA 1.541 63.636 62.100 -0.008 0.000 1.051 33 T CB -0.876 67.997 68.868 0.009 0.000 0.953 33 T HN 0.760 nan 8.240 nan 0.000 0.535 34 T N -0.728 113.829 114.554 0.005 0.000 3.134 34 T HA 0.191 4.541 4.350 -0.001 0.000 0.260 34 T C 0.701 175.402 174.700 0.002 0.000 1.027 34 T CA -0.220 61.916 62.100 0.059 0.000 0.913 34 T CB -0.450 68.537 68.868 0.198 0.000 1.046 34 T HN 0.514 nan 8.240 nan 0.000 0.553 35 T N 0.318 114.777 114.554 -0.158 0.000 2.884 35 T HA 0.378 4.728 4.350 -0.001 0.000 0.298 35 T C 1.302 175.802 174.700 -0.334 0.000 0.998 35 T CA -0.760 61.136 62.100 -0.340 0.000 1.124 35 T CB 0.950 69.341 68.868 -0.794 0.000 0.931 35 T HN 0.014 nan 8.240 nan 0.000 0.531 36 I N 2.754 123.218 120.570 -0.177 0.000 2.229 36 I HA -0.247 3.923 4.170 -0.001 0.000 0.250 36 I C 1.830 177.942 176.117 -0.009 0.000 1.096 36 I CA 1.688 62.965 61.300 -0.038 0.000 1.358 36 I CB -0.566 37.465 38.000 0.052 0.000 1.047 36 I HN 0.904 nan 8.210 nan 0.000 0.422 37 Y N -1.087 119.249 120.300 0.060 0.000 2.544 37 Y HA 0.494 5.044 4.550 -0.001 0.000 0.286 37 Y C 2.054 177.988 175.900 0.055 0.000 1.141 37 Y CA 0.409 58.542 58.100 0.055 0.000 1.299 37 Y CB -1.387 37.117 38.460 0.073 0.000 1.030 37 Y HN 0.066 nan 8.280 nan 0.000 0.543 38 A N 0.817 123.547 122.820 -0.150 0.000 1.871 38 A HA 0.013 4.332 4.320 -0.001 0.000 0.211 38 A C 2.230 179.813 177.584 -0.002 0.000 1.207 38 A CA 1.249 53.265 52.037 -0.035 0.000 0.620 38 A CB -1.158 17.768 19.000 -0.123 0.000 0.860 38 A HN 0.239 nan 8.150 nan 0.000 0.450 39 V N 0.528 120.424 119.914 -0.031 0.000 2.250 39 V HA -0.369 3.751 4.120 -0.001 0.000 0.250 39 V C 2.514 178.619 176.094 0.018 0.000 1.060 39 V CA 2.664 64.963 62.300 -0.001 0.000 1.030 39 V CB -0.851 30.974 31.823 0.003 0.000 0.643 39 V HN 0.658 nan 8.190 nan 0.000 0.445 40 E N -0.506 119.712 120.200 0.031 0.000 2.038 40 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 40 E C 2.254 178.880 176.600 0.044 0.000 1.000 40 E CA 1.395 57.818 56.400 0.038 0.000 0.803 40 E CB -0.363 29.367 29.700 0.051 0.000 0.750 40 E HN 0.626 nan 8.360 nan 0.000 0.448 41 A N 1.830 124.691 122.820 0.069 0.000 1.827 41 A HA -0.216 4.104 4.320 -0.001 0.000 0.215 41 A C 1.693 179.306 177.584 0.048 0.000 1.212 41 A CA 1.998 54.077 52.037 0.069 0.000 0.624 41 A CB -0.622 18.440 19.000 0.103 0.000 0.853 41 A HN 0.136 nan 8.150 nan 0.000 0.450 42 D N -1.216 119.212 120.400 0.046 0.000 2.125 42 D HA 0.404 5.044 4.640 -0.001 0.000 0.266 42 D C 0.979 177.293 176.300 0.024 0.000 1.124 42 D CA 1.254 55.274 54.000 0.034 0.000 0.913 42 D CB -0.802 40.018 40.800 0.034 0.000 0.964 42 D HN 0.541 nan 8.370 nan 0.000 0.370 43 G N -0.825 107.986 108.800 0.018 0.000 2.721 43 G HA2 0.366 4.326 3.960 -0.001 0.000 0.296 43 G HA3 0.366 4.326 3.960 -0.001 0.000 0.296 43 G C -1.881 173.023 174.900 0.007 0.000 1.383 43 G CA -0.415 44.693 45.100 0.012 0.000 0.788 43 G HN 0.104 nan 8.290 nan 0.000 0.500 44 D N 0.426 120.828 120.400 0.002 0.000 2.454 44 D HA 0.412 5.052 4.640 -0.001 0.000 0.225 44 D C -0.804 175.489 176.300 -0.012 0.000 1.081 44 D CA -2.203 51.793 54.000 -0.007 0.000 0.864 44 D CB 1.784 42.577 40.800 -0.011 0.000 1.040 44 D HN 0.033 nan 8.370 nan 0.000 0.517 45 P HA -0.185 nan 4.420 nan 0.000 0.221 45 P C 0.528 177.814 177.300 -0.024 0.000 1.141 45 P CA 0.871 63.964 63.100 -0.012 0.000 0.794 45 P CB 0.370 32.064 31.700 -0.010 0.000 0.764 46 N N -0.768 117.898 118.700 -0.057 0.000 2.203 46 N HA 0.191 4.930 4.740 -0.001 0.000 0.207 46 N C 1.582 177.079 175.510 -0.021 0.000 1.130 46 N CA 0.382 53.381 53.050 -0.085 0.000 0.861 46 N CB -0.330 38.012 38.487 -0.242 0.000 1.005 46 N HN -0.125 nan 8.380 nan 0.000 0.507 47 A N -0.242 122.574 122.820 -0.008 0.000 1.958 47 A HA -0.092 4.228 4.320 -0.001 0.000 0.221 47 A C 2.051 179.652 177.584 0.028 0.000 1.178 47 A CA 1.993 54.034 52.037 0.007 0.000 0.642 47 A CB -1.153 17.850 19.000 0.006 0.000 0.816 47 A HN 0.430 nan 8.150 nan 0.000 0.453 48 G N -2.455 106.372 108.800 0.045 0.000 2.510 48 G HA2 0.252 4.212 3.960 -0.001 0.000 0.212 48 G HA3 0.252 4.212 3.960 -0.001 0.000 0.212 48 G C 0.464 175.393 174.900 0.048 0.000 1.151 48 G CA 0.124 45.241 45.100 0.028 0.000 0.817 48 G HN 0.438 nan 8.290 nan 0.000 0.534 49 F N 1.732 121.646 119.950 -0.060 0.000 2.029 49 F HA -0.236 4.291 4.527 -0.000 0.000 0.400 49 F C 0.907 176.671 175.800 -0.060 0.000 0.740 49 F CA 0.746 58.705 58.000 -0.067 0.000 0.985 49 F CB 0.347 39.291 39.000 -0.094 0.000 0.810 49 F HN 0.303 nan 8.300 nan 0.000 0.555 50 E N 1.828 121.314 120.200 -1.190 0.000 2.183 50 E HA -0.284 4.065 4.350 -0.001 0.000 0.196 50 E C -0.029 176.383 176.600 -0.314 0.000 1.364 50 E CA 1.381 57.321 56.400 -0.766 0.000 0.700 50 E CB -1.016 28.247 29.700 -0.730 0.000 1.106 50 E HN 0.733 nan 8.360 nan 0.000 0.347 54 E N 0.981 121.076 120.200 -0.176 0.000 2.424 54 E HA 0.140 4.490 4.350 -0.001 0.000 0.283 54 E C -2.868 173.691 176.600 -0.068 0.000 1.194 54 E CA -1.371 54.961 56.400 -0.113 0.000 0.938 54 E CB 0.443 30.075 29.700 -0.113 0.000 1.158 54 E HN 0.297 nan 8.360 nan 0.000 0.429 55 P HA 0.147 nan 4.420 nan 0.000 0.261 55 P C 0.073 177.481 177.300 0.181 0.000 1.173 55 P CA 0.503 63.643 63.100 0.067 0.000 0.760 55 P CB 0.696 32.426 31.700 0.051 0.000 0.783 56 G N 1.406 110.313 108.800 0.178 0.000 2.488 56 G HA2 0.513 4.473 3.960 -0.001 0.000 0.318 56 G HA3 0.513 4.473 3.960 -0.001 0.000 0.318 56 G C -1.111 173.828 174.900 0.064 0.000 1.188 56 G CA -0.467 44.770 45.100 0.228 0.000 0.944 56 G HN 0.656 nan 8.290 nan 0.000 0.495 57 E N 0.130 120.307 120.200 -0.039 0.000 2.404 57 E HA 0.150 4.500 4.350 -0.001 0.000 0.298 57 E C -1.044 175.475 176.600 -0.135 0.000 0.908 57 E CA -0.791 55.572 56.400 -0.063 0.000 0.808 57 E CB 1.369 31.037 29.700 -0.052 0.000 1.380 57 E HN 0.505 nan 8.360 nan 0.000 0.392 58 I N 3.816 124.318 120.570 -0.114 0.000 2.752 58 I HA -0.012 4.157 4.170 -0.001 0.000 0.286 58 I C -0.731 175.209 176.117 -0.295 0.000 1.180 58 I CA 0.931 62.111 61.300 -0.200 0.000 1.404 58 I CB 0.169 38.078 38.000 -0.152 0.000 1.389 58 I HN 0.384 nan 8.210 nan 0.000 0.549 59 Q N 6.050 125.653 119.800 -0.328 0.000 2.377 59 Q HA 0.498 4.837 4.340 -0.001 0.000 0.271 59 Q C -1.605 174.311 176.000 -0.140 0.000 1.077 59 Q CA -0.817 54.873 55.803 -0.188 0.000 0.820 59 Q CB 1.626 30.380 28.738 0.027 0.000 1.347 59 Q HN 0.644 nan 8.270 nan 0.000 0.444 60 Y N 0.461 120.928 120.300 0.277 0.000 2.420 60 Y HA 0.444 4.994 4.550 -0.001 0.000 0.334 60 Y C -0.449 175.338 175.900 -0.188 0.000 1.094 60 Y CA -1.269 56.881 58.100 0.085 0.000 1.126 60 Y CB 1.131 39.552 38.460 -0.064 0.000 1.217 60 Y HN 0.459 nan 8.280 nan 0.000 0.462 61 L N 4.081 124.969 121.223 -0.558 0.000 2.257 61 L HA 0.520 4.859 4.340 -0.001 0.000 0.290 61 L C -1.221 175.275 176.870 -0.623 0.000 1.044 61 L CA -0.655 53.538 54.840 -1.078 0.000 0.810 61 L CB -0.078 41.044 42.059 -1.561 0.000 1.193 61 L HN 0.462 nan 8.230 nan 0.000 0.425 62 I N 4.730 124.897 120.570 -0.672 0.000 2.437 62 I HA 0.430 4.600 4.170 -0.001 0.000 0.298 62 I C -0.193 175.337 176.117 -0.978 0.000 0.984 62 I CA -0.415 60.344 61.300 -0.901 0.000 1.214 62 I CB 1.455 38.676 38.000 -1.297 0.000 1.365 62 I HN 0.491 nan 8.210 nan 0.000 0.469 63 K N 5.561 125.400 120.400 -0.935 0.000 2.367 63 K HA 0.354 4.673 4.320 -0.001 0.000 0.263 63 K C -1.829 174.344 176.600 -0.711 0.000 1.000 63 K CA -0.340 55.495 56.287 -0.754 0.000 0.891 63 K CB 0.338 32.460 32.500 -0.630 0.000 1.117 63 K HN 0.384 nan 8.250 nan 0.000 0.443 64 W N 4.065 125.177 121.300 -0.313 0.000 2.315 64 W HA 0.323 4.982 4.660 -0.001 0.000 0.316 64 W C 0.414 176.885 176.519 -0.079 0.000 1.211 64 W CA -0.830 56.369 57.345 -0.242 0.000 1.201 64 W CB 0.770 29.991 29.460 -0.399 0.000 1.184 64 W HN 0.421 nan 8.180 nan 0.000 0.544 65 K N 2.020 122.549 120.400 0.215 0.000 2.416 65 K HA 0.331 4.650 4.320 -0.001 0.000 0.283 65 K C 1.111 177.887 176.600 0.293 0.000 1.037 65 K CA 1.342 57.728 56.287 0.165 0.000 0.995 65 K CB 0.138 32.701 32.500 0.106 0.000 0.938 65 K HN 0.770 nan 8.250 nan 0.000 0.475 66 G N 3.111 112.047 108.800 0.227 0.000 2.258 66 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.233 66 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.233 66 G C -0.813 174.193 174.900 0.177 0.000 1.006 66 G CA 0.017 45.228 45.100 0.186 0.000 0.620 66 G HN 0.572 nan 8.290 nan 0.000 0.511 67 W N 1.779 123.113 121.300 0.057 0.000 2.647 67 W HA 0.738 5.398 4.660 -0.001 0.000 0.353 67 W C 0.821 177.404 176.519 0.106 0.000 1.080 67 W CA -0.301 57.100 57.345 0.092 0.000 1.208 67 W CB 1.191 30.699 29.460 0.080 0.000 1.396 67 W HN 0.515 nan 8.180 nan 0.000 0.573 68 S N -0.443 115.516 115.700 0.432 0.000 2.603 68 S HA 0.083 4.552 4.470 -0.001 0.000 0.268 68 S C 0.646 175.231 174.600 -0.025 0.000 1.317 68 S CA -0.126 58.086 58.200 0.021 0.000 1.012 68 S CB 0.707 63.696 63.200 -0.352 0.000 0.926 68 S HN 0.574 nan 8.310 nan 0.000 0.539 69 H N 0.424 119.322 119.070 -0.286 0.000 2.492 69 H HA -0.003 4.552 4.556 -0.001 0.000 0.296 69 H C 1.514 176.722 175.328 -0.200 0.000 1.095 69 H CA 1.446 57.380 56.048 -0.190 0.000 1.281 69 H CB -0.179 29.501 29.762 -0.136 0.000 1.374 69 H HN 0.471 nan 8.280 nan 0.000 0.545 70 I N 0.869 121.272 120.570 -0.277 0.000 3.010 70 I HA -0.222 3.948 4.170 -0.001 0.000 0.271 70 I C 0.586 176.621 176.117 -0.137 0.000 1.293 70 I CA 1.548 62.704 61.300 -0.240 0.000 1.452 70 I CB -0.440 37.334 38.000 -0.377 0.000 1.082 70 I HN 0.490 nan 8.210 nan 0.000 0.484 71 H N -0.293 118.898 119.070 0.202 0.000 2.672 71 H HA 0.238 4.794 4.556 -0.001 0.000 0.277 71 H C 0.328 175.701 175.328 0.075 0.000 1.074 71 H CA -0.385 55.812 56.048 0.248 0.000 1.173 71 H CB 0.119 30.130 29.762 0.415 0.000 1.558 71 H HN 0.232 nan 8.280 nan 0.000 0.539 72 N N 2.478 121.204 118.700 0.045 0.000 2.344 72 N HA 0.000 4.740 4.740 -0.001 0.000 0.236 72 N C 0.933 176.392 175.510 -0.085 0.000 1.279 72 N CA 0.815 53.790 53.050 -0.125 0.000 0.882 72 N CB 0.842 39.173 38.487 -0.259 0.000 1.110 72 N HN 0.358 nan 8.380 nan 0.000 0.436 73 T N -3.313 111.159 114.554 -0.135 0.000 2.843 73 T HA 0.525 4.874 4.350 -0.001 0.000 0.302 73 T C -1.210 173.395 174.700 -0.157 0.000 1.232 73 T CA -0.906 61.172 62.100 -0.037 0.000 1.009 73 T CB 0.729 69.683 68.868 0.145 0.000 1.254 73 T HN 0.396 nan 8.240 nan 0.000 0.504 74 W N 0.949 122.244 121.300 -0.009 0.000 2.381 74 W HA 0.677 5.337 4.660 0.000 0.000 0.329 74 W C 0.522 177.061 176.519 0.033 0.000 1.157 74 W CA -0.047 57.290 57.345 -0.014 0.000 1.240 74 W CB 1.070 30.501 29.460 -0.049 0.000 1.199 74 W HN 0.639 nan 8.180 nan 0.000 0.579 75 E N 0.646 121.023 120.200 0.294 0.000 2.433 75 E HA 0.312 4.661 4.350 -0.001 0.000 0.278 75 E C -1.232 175.541 176.600 0.289 0.000 0.976 75 E CA -0.904 55.646 56.400 0.250 0.000 0.793 75 E CB 2.125 31.959 29.700 0.224 0.000 1.311 75 E HN 0.150 nan 8.360 nan 0.000 0.460 76 T N 0.032 114.726 114.554 0.232 0.000 2.925 76 T HA 0.121 4.471 4.350 -0.001 0.000 0.285 76 T C 0.966 175.809 174.700 0.238 0.000 1.021 76 T CA -0.342 61.895 62.100 0.229 0.000 1.042 76 T CB 1.157 70.104 68.868 0.132 0.000 1.037 76 T HN 0.567 nan 8.240 nan 0.000 0.481 77 E N 1.245 121.602 120.200 0.262 0.000 2.273 77 E HA -0.200 4.150 4.350 -0.001 0.000 0.198 77 E C 0.937 177.597 176.600 0.099 0.000 1.002 77 E CA 1.525 58.010 56.400 0.141 0.000 0.828 77 E CB 0.283 30.058 29.700 0.125 0.000 0.747 77 E HN 0.519 nan 8.360 nan 0.000 0.491 78 E N -0.707 119.555 120.200 0.104 0.000 2.035 78 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 78 E C 2.108 178.756 176.600 0.080 0.000 0.966 78 E CA 1.808 58.254 56.400 0.077 0.000 0.823 78 E CB -0.668 29.071 29.700 0.066 0.000 0.791 78 E HN 0.372 nan 8.360 nan 0.000 0.459 79 T N 0.477 115.084 114.554 0.089 0.000 2.736 79 T HA -0.266 4.083 4.350 -0.001 0.000 0.265 79 T C 1.719 176.476 174.700 0.095 0.000 1.031 79 T CA 1.441 63.593 62.100 0.086 0.000 1.155 79 T CB -0.439 68.492 68.868 0.105 0.000 0.849 79 T HN -0.054 nan 8.240 nan 0.000 0.471 80 L N 1.450 122.744 121.223 0.119 0.000 1.976 80 L HA 0.041 4.380 4.340 -0.001 0.000 0.209 80 L C 2.772 179.693 176.870 0.084 0.000 1.071 80 L CA 1.756 56.673 54.840 0.128 0.000 0.746 80 L CB -1.107 41.028 42.059 0.128 0.000 0.890 80 L HN 0.388 nan 8.230 nan 0.000 0.432 81 K N -0.696 119.744 120.400 0.067 0.000 2.009 81 K HA -0.231 4.089 4.320 -0.001 0.000 0.210 81 K C 1.895 178.518 176.600 0.039 0.000 1.049 81 K CA 1.347 57.662 56.287 0.048 0.000 0.929 81 K CB -0.307 32.218 32.500 0.042 0.000 0.714 81 K HN 0.317 nan 8.250 nan 0.000 0.440 82 Q N 0.739 120.563 119.800 0.040 0.000 2.615 82 Q HA -0.164 4.176 4.340 -0.001 0.000 0.220 82 Q C 0.924 176.936 176.000 0.021 0.000 0.981 82 Q CA 0.974 56.795 55.803 0.030 0.000 0.939 82 Q CB 0.195 28.952 28.738 0.033 0.000 0.982 82 Q HN 0.330 nan 8.270 nan 0.000 0.550 83 Q N -1.292 118.521 119.800 0.022 0.000 2.113 83 Q HA 0.107 4.447 4.340 -0.001 0.000 0.225 83 Q C -0.511 175.488 176.000 -0.002 0.000 0.786 83 Q CA -0.142 55.661 55.803 0.001 0.000 0.989 83 Q CB 1.098 29.831 28.738 -0.009 0.000 1.174 83 Q HN 0.339 nan 8.270 nan 0.000 0.470 84 N N -0.168 118.540 118.700 0.015 0.000 2.747 84 N HA -0.148 4.591 4.740 -0.001 0.000 0.249 84 N C -0.575 174.947 175.510 0.020 0.000 1.107 84 N CA 0.563 53.623 53.050 0.015 0.000 0.707 84 N CB -1.816 36.672 38.487 0.002 0.000 1.054 84 N HN 0.046 nan 8.380 nan 0.000 0.555 85 V N 1.121 121.059 119.914 0.040 0.000 2.872 85 V HA 0.010 4.129 4.120 -0.001 0.000 0.307 85 V C 1.322 177.453 176.094 0.062 0.000 1.072 85 V CA 0.199 62.542 62.300 0.071 0.000 1.148 85 V CB 0.777 32.690 31.823 0.151 0.000 0.954 85 V HN 0.150 nan 8.190 nan 0.000 0.490 86 R N 2.814 123.348 120.500 0.057 0.000 2.607 86 R HA 0.570 4.910 4.340 -0.001 0.000 0.261 86 R C 1.151 177.465 176.300 0.024 0.000 1.051 86 R CA 0.021 56.142 56.100 0.036 0.000 1.110 86 R CB 0.219 30.536 30.300 0.028 0.000 1.158 86 R HN 1.067 nan 8.270 nan 0.000 0.543 87 G N 0.232 109.037 108.800 0.009 0.000 2.176 87 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.253 87 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.253 87 G C 0.809 175.709 174.900 0.000 0.000 0.979 87 G CA 0.304 45.395 45.100 -0.015 0.000 0.641 87 G HN 0.496 nan 8.290 nan 0.000 0.530 88 M N 0.158 119.774 119.600 0.026 0.000 2.706 88 M HA -0.044 4.435 4.480 -0.001 0.000 0.253 88 M C 2.209 178.542 176.300 0.055 0.000 1.063 88 M CA 1.940 57.273 55.300 0.054 0.000 1.067 88 M CB -0.439 32.188 32.600 0.045 0.000 1.423 88 M HN 0.570 nan 8.290 nan 0.000 0.530 89 K N 0.188 120.615 120.400 0.044 0.000 2.418 89 K HA 0.000 4.320 4.320 -0.001 0.000 0.195 89 K C 1.417 178.057 176.600 0.066 0.000 1.035 89 K CA 0.646 56.958 56.287 0.041 0.000 1.003 89 K CB -0.122 32.395 32.500 0.028 0.000 0.793 89 K HN 0.233 nan 8.250 nan 0.000 0.494 90 K N 0.468 120.930 120.400 0.102 0.000 2.296 90 K HA 0.038 4.357 4.320 -0.001 0.000 0.200 90 K C 1.705 178.506 176.600 0.336 0.000 1.048 90 K CA 0.464 56.862 56.287 0.184 0.000 0.966 90 K CB -0.060 32.507 32.500 0.111 0.000 0.754 90 K HN 0.057 nan 8.250 nan 0.000 0.466 91 L N 1.667 123.052 121.223 0.269 0.000 2.201 91 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 91 L C 1.133 177.919 176.870 -0.139 0.000 1.105 91 L CA 1.763 56.554 54.840 -0.082 0.000 0.775 91 L CB -0.099 41.883 42.059 -0.128 0.000 0.913 91 L HN 0.095 nan 8.230 nan 0.000 0.440 92 D N -1.060 119.324 120.400 -0.025 0.000 2.234 92 D HA -0.102 4.538 4.640 -0.001 0.000 0.205 92 D C 1.652 177.951 176.300 -0.002 0.000 0.962 92 D CA 0.551 54.537 54.000 -0.022 0.000 0.855 92 D CB -0.257 40.542 40.800 -0.002 0.000 0.951 92 D HN 0.391 nan 8.370 nan 0.000 0.500 93 N N 0.445 119.167 118.700 0.037 0.000 2.080 93 N HA -0.155 4.584 4.740 -0.001 0.000 0.189 93 N C 1.789 177.328 175.510 0.048 0.000 1.036 93 N CA 0.590 53.671 53.050 0.052 0.000 0.846 93 N CB -0.520 38.022 38.487 0.092 0.000 1.015 93 N HN 0.222 nan 8.380 nan 0.000 0.423 94 Y N 2.195 122.448 120.300 -0.078 0.000 2.049 94 Y HA -0.238 4.311 4.550 -0.001 0.000 0.277 94 Y C 2.430 178.263 175.900 -0.112 0.000 1.143 94 Y CA 1.875 59.899 58.100 -0.128 0.000 1.115 94 Y CB -0.343 37.872 38.460 -0.408 0.000 0.975 94 Y HN -0.076 nan 8.280 nan 0.000 0.487 95 K N 0.347 120.707 120.400 -0.067 0.000 2.015 95 K HA -0.311 4.008 4.320 -0.001 0.000 0.220 95 K C 2.308 178.856 176.600 -0.087 0.000 1.055 95 K CA 2.266 58.521 56.287 -0.053 0.000 0.951 95 K CB -0.382 32.107 32.500 -0.019 0.000 0.725 95 K HN 0.172 nan 8.250 nan 0.000 0.449 96 K N 1.108 121.472 120.400 -0.060 0.000 2.059 96 K HA -0.294 4.026 4.320 -0.001 0.000 0.212 96 K C 2.084 178.639 176.600 -0.074 0.000 1.050 96 K CA 1.959 58.218 56.287 -0.047 0.000 0.927 96 K CB -0.090 32.393 32.500 -0.028 0.000 0.714 96 K HN -0.089 nan 8.250 nan 0.000 0.447 97 K N 1.169 121.497 120.400 -0.120 0.000 2.025 97 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 97 K C 1.768 178.269 176.600 -0.165 0.000 1.049 97 K CA 1.989 58.193 56.287 -0.139 0.000 0.933 97 K CB -0.546 31.856 32.500 -0.163 0.000 0.714 97 K HN 0.221 nan 8.250 nan 0.000 0.438 98 D N -0.151 120.081 120.400 -0.280 0.000 2.104 98 D HA -0.163 4.476 4.640 -0.001 0.000 0.194 98 D C 1.746 178.004 176.300 -0.069 0.000 0.994 98 D CA 1.420 55.295 54.000 -0.208 0.000 0.830 98 D CB 0.117 40.753 40.800 -0.272 0.000 0.959 98 D HN 0.290 nan 8.370 nan 0.000 0.452 99 Q N -0.215 119.553 119.800 -0.053 0.000 2.050 99 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 99 Q C 2.141 178.146 176.000 0.007 0.000 0.980 99 Q CA 1.253 57.049 55.803 -0.012 0.000 0.840 99 Q CB -0.206 28.527 28.738 -0.008 0.000 0.898 99 Q HN 0.301 nan 8.270 nan 0.000 0.424 100 E N 0.087 120.284 120.200 -0.006 0.000 2.187 100 E HA -0.208 4.142 4.350 -0.001 0.000 0.199 100 E C 1.929 178.564 176.600 0.057 0.000 1.004 100 E CA 1.870 58.277 56.400 0.012 0.000 0.813 100 E CB -0.028 29.660 29.700 -0.019 0.000 0.736 100 E HN 0.394 nan 8.360 nan 0.000 0.468 101 T N -1.890 112.701 114.554 0.062 0.000 3.021 101 T HA 0.041 4.390 4.350 -0.001 0.000 0.245 101 T C 1.758 176.566 174.700 0.180 0.000 1.028 101 T CA 0.774 62.971 62.100 0.163 0.000 1.139 101 T CB -0.127 68.833 68.868 0.154 0.000 0.884 101 T HN -0.056 nan 8.240 nan 0.000 0.457 102 K N 0.775 121.225 120.400 0.083 0.000 2.173 102 K HA -0.054 4.266 4.320 -0.001 0.000 0.207 102 K C 2.482 179.100 176.600 0.029 0.000 1.046 102 K CA 1.284 57.591 56.287 0.034 0.000 0.929 102 K CB -0.165 32.344 32.500 0.014 0.000 0.720 102 K HN 0.314 nan 8.250 nan 0.000 0.453 103 R N -0.955 119.583 120.500 0.064 0.000 2.075 103 R HA -0.188 4.151 4.340 -0.001 0.000 0.230 103 R C 1.985 178.334 176.300 0.081 0.000 1.140 103 R CA 1.980 58.115 56.100 0.059 0.000 0.928 103 R CB -0.622 29.721 30.300 0.072 0.000 0.834 103 R HN 0.415 nan 8.270 nan 0.000 0.429 104 W N 1.183 122.457 121.300 -0.042 0.000 2.321 104 W HA -0.259 4.401 4.660 0.000 0.000 0.285 104 W C 1.404 177.883 176.519 -0.067 0.000 1.213 104 W CA 1.141 58.463 57.345 -0.040 0.000 1.205 104 W CB -0.295 29.154 29.460 -0.019 0.000 1.134 104 W HN 0.183 nan 8.180 nan 0.000 0.549 105 L N 1.623 122.733 121.223 -0.188 0.000 1.943 105 L HA -0.211 4.128 4.340 -0.001 0.000 0.215 105 L C 2.507 179.153 176.870 -0.373 0.000 1.074 105 L CA 2.343 56.933 54.840 -0.417 0.000 0.759 105 L CB -1.530 40.375 42.059 -0.256 0.000 0.888 105 L HN -0.159 nan 8.230 nan 0.000 0.433 106 K N -0.359 119.912 120.400 -0.216 0.000 2.304 106 K HA -0.188 4.132 4.320 -0.001 0.000 0.204 106 K C 1.296 177.782 176.600 -0.190 0.000 1.044 106 K CA 1.497 57.683 56.287 -0.168 0.000 0.932 106 K CB -0.187 32.251 32.500 -0.103 0.000 0.735 106 K HN 0.364 nan 8.250 nan 0.000 0.468 107 N N -0.995 117.553 118.700 -0.254 0.000 2.171 107 N HA 0.115 4.854 4.740 -0.001 0.000 0.212 107 N C -0.705 174.601 175.510 -0.339 0.000 1.184 107 N CA 0.110 53.019 53.050 -0.235 0.000 0.888 107 N CB 0.876 39.271 38.487 -0.154 0.000 1.038 107 N HN 0.029 nan 8.380 nan 0.000 0.517 108 A N 1.659 124.130 122.820 -0.581 0.000 2.454 108 A HA 0.305 4.625 4.320 -0.001 0.000 0.260 108 A C 0.869 178.242 177.584 -0.351 0.000 1.106 108 A CA -0.321 51.308 52.037 -0.681 0.000 0.780 108 A CB 0.001 18.216 19.000 -1.308 0.000 1.044 108 A HN 0.259 nan 8.150 nan 0.000 0.498 109 S N 4.058 119.635 115.700 -0.205 0.000 2.554 109 S HA 0.087 4.556 4.470 -0.001 0.000 0.290 109 S C -1.038 173.502 174.600 -0.099 0.000 1.309 109 S CA -0.072 58.060 58.200 -0.114 0.000 1.047 109 S CB 0.178 63.344 63.200 -0.056 0.000 0.828 109 S HN 0.625 nan 8.310 nan 0.000 0.509 110 P HA -0.238 nan 4.420 nan 0.000 0.217 110 P C 1.309 178.606 177.300 -0.005 0.000 1.151 110 P CA 1.848 64.921 63.100 -0.045 0.000 0.849 110 P CB -0.005 31.675 31.700 -0.033 0.000 0.787 111 E N -0.125 120.078 120.200 0.005 0.000 2.209 111 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 111 E C 1.263 177.911 176.600 0.080 0.000 0.993 111 E CA 1.292 57.713 56.400 0.036 0.000 0.819 111 E CB -0.263 29.448 29.700 0.018 0.000 0.745 111 E HN 0.120 nan 8.360 nan 0.000 0.477 112 D N -0.437 120.005 120.400 0.070 0.000 2.240 112 D HA -0.046 4.594 4.640 -0.001 0.000 0.206 112 D C 1.950 178.380 176.300 0.216 0.000 0.963 112 D CA 0.518 54.621 54.000 0.172 0.000 0.863 112 D CB 0.175 41.079 40.800 0.174 0.000 0.973 112 D HN 0.084 nan 8.370 nan 0.000 0.501 113 V N 1.000 120.939 119.914 0.041 0.000 2.626 113 V HA -0.167 3.953 4.120 -0.001 0.000 0.252 113 V C 2.274 178.460 176.094 0.154 0.000 1.067 113 V CA 1.337 63.650 62.300 0.022 0.000 1.081 113 V CB -0.211 31.548 31.823 -0.105 0.000 0.686 113 V HN 0.021 nan 8.190 nan 0.000 0.468 114 E N -0.640 119.648 120.200 0.147 0.000 2.072 114 E HA -0.164 4.185 4.350 -0.001 0.000 0.190 114 E C 1.962 178.690 176.600 0.213 0.000 0.982 114 E CA 1.139 57.628 56.400 0.149 0.000 0.803 114 E CB -0.407 29.360 29.700 0.112 0.000 0.755 114 E HN 0.658 nan 8.360 nan 0.000 0.453 115 Y N -0.278 120.100 120.300 0.130 0.000 2.070 115 Y HA -0.317 4.233 4.550 -0.001 0.000 0.280 115 Y C 2.202 178.199 175.900 0.163 0.000 1.148 115 Y CA 2.123 60.298 58.100 0.126 0.000 1.125 115 Y CB -0.805 37.738 38.460 0.138 0.000 0.975 115 Y HN 0.205 nan 8.280 nan 0.000 0.492 116 Y N 1.445 121.902 120.300 0.263 0.000 2.181 116 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 116 Y C 2.048 177.983 175.900 0.058 0.000 1.179 116 Y CA 2.255 60.467 58.100 0.188 0.000 1.179 116 Y CB -0.693 37.967 38.460 0.333 0.000 0.973 116 Y HN 0.234 nan 8.280 nan 0.000 0.519 117 N N -0.875 118.006 118.700 0.302 0.000 2.250 117 N HA -0.159 4.581 4.740 -0.001 0.000 0.181 117 N C 1.956 177.470 175.510 0.007 0.000 1.017 117 N CA 1.536 54.694 53.050 0.180 0.000 0.866 117 N CB -0.896 37.685 38.487 0.157 0.000 0.985 117 N HN 0.393 nan 8.380 nan 0.000 0.429 118 C N 1.416 120.692 119.300 -0.040 0.000 2.453 118 C HA -0.010 4.450 4.460 -0.001 0.000 0.277 118 C C 2.713 177.589 174.990 -0.190 0.000 1.262 118 C CA 0.393 59.348 59.018 -0.106 0.000 1.718 118 C CB -0.681 26.990 27.740 -0.114 0.000 2.031 118 C HN 0.440 nan 8.230 nan 0.000 0.480 119 Q N 0.559 120.177 119.800 -0.303 0.000 2.050 119 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 119 Q C 2.275 178.105 176.000 -0.282 0.000 0.980 119 Q CA 1.449 57.049 55.803 -0.338 0.000 0.840 119 Q CB -0.665 27.808 28.738 -0.442 0.000 0.898 119 Q HN 0.679 nan 8.270 nan 0.000 0.424 120 Q N 0.587 120.201 119.800 -0.308 0.000 2.167 120 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 120 Q C 1.899 177.786 176.000 -0.188 0.000 0.970 120 Q CA 0.814 56.450 55.803 -0.278 0.000 0.855 120 Q CB -0.082 28.471 28.738 -0.307 0.000 0.911 120 Q HN 0.526 nan 8.270 nan 0.000 0.438 121 E N 0.397 120.513 120.200 -0.140 0.000 2.023 121 E HA -0.152 4.197 4.350 -0.001 0.000 0.196 121 E C 2.192 178.712 176.600 -0.133 0.000 1.003 121 E CA 0.808 57.147 56.400 -0.102 0.000 0.809 121 E CB -0.037 29.622 29.700 -0.069 0.000 0.755 121 E HN 0.241 nan 8.360 nan 0.000 0.449 122 L N 0.275 121.410 121.223 -0.147 0.000 1.944 122 L HA -0.247 4.093 4.340 -0.001 0.000 0.218 122 L C 2.709 179.455 176.870 -0.206 0.000 1.075 122 L CA 1.736 56.488 54.840 -0.147 0.000 0.767 122 L CB -1.117 40.858 42.059 -0.140 0.000 0.890 122 L HN 0.207 nan 8.230 nan 0.000 0.434 123 T N -0.484 113.915 114.554 -0.260 0.000 2.653 123 T HA -0.284 4.065 4.350 -0.001 0.000 0.267 123 T C 1.484 175.789 174.700 -0.659 0.000 1.037 123 T CA 2.043 63.892 62.100 -0.418 0.000 1.159 123 T CB -0.415 68.211 68.868 -0.403 0.000 0.859 123 T HN 0.377 nan 8.240 nan 0.000 0.449 124 D N 0.610 120.744 120.400 -0.443 0.000 2.178 124 D HA -0.074 4.566 4.640 -0.001 0.000 0.202 124 D C 1.875 178.030 176.300 -0.243 0.000 0.974 124 D CA 1.011 54.800 54.000 -0.351 0.000 0.841 124 D CB -0.358 40.340 40.800 -0.170 0.000 0.953 124 D HN 0.395 nan 8.370 nan 0.000 0.478 125 D N 0.435 120.721 120.400 -0.191 0.000 2.144 125 D HA -0.072 4.568 4.640 -0.001 0.000 0.200 125 D C 2.193 178.405 176.300 -0.146 0.000 0.978 125 D CA 0.032 53.956 54.000 -0.125 0.000 0.833 125 D CB -0.168 40.580 40.800 -0.087 0.000 0.961 125 D HN 0.107 nan 8.370 nan 0.000 0.470 126 L N 0.746 121.856 121.223 -0.189 0.000 1.955 126 L HA -0.216 4.124 4.340 -0.001 0.000 0.213 126 L C 2.021 178.631 176.870 -0.433 0.000 1.072 126 L CA 1.874 56.614 54.840 -0.167 0.000 0.755 126 L CB -1.003 40.999 42.059 -0.094 0.000 0.888 126 L HN 0.333 nan 8.230 nan 0.000 0.432 127 H N -0.766 117.879 119.070 -0.709 0.000 2.539 127 H HA -0.184 4.371 4.556 -0.001 0.000 0.292 127 H C 1.879 176.821 175.328 -0.644 0.000 1.069 127 H CA 0.717 56.168 56.048 -0.995 0.000 1.244 127 H CB 0.242 29.710 29.762 -0.489 0.000 1.365 127 H HN 0.390 nan 8.280 nan 0.000 0.575 128 K N 0.209 120.462 120.400 -0.245 0.000 2.284 128 K HA -0.027 4.293 4.320 -0.001 0.000 0.198 128 K C 2.091 178.666 176.600 -0.042 0.000 1.048 128 K CA 0.131 56.356 56.287 -0.104 0.000 0.987 128 K CB 0.366 32.839 32.500 -0.045 0.000 0.800 128 K HN 0.329 nan 8.250 nan 0.000 0.486 129 Q N 0.248 120.024 119.800 -0.041 0.000 2.020 129 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 129 Q C 1.801 177.907 176.000 0.177 0.000 0.982 129 Q CA 1.350 57.205 55.803 0.086 0.000 0.838 129 Q CB -0.485 28.322 28.738 0.116 0.000 0.899 129 Q HN 0.341 nan 8.270 nan 0.000 0.423 130 Y N 1.624 121.862 120.300 -0.104 0.000 2.265 130 Y HA -0.245 4.306 4.550 0.001 0.000 0.280 130 Y C 1.992 177.757 175.900 -0.225 0.000 1.222 130 Y CA 1.244 59.199 58.100 -0.241 0.000 1.226 130 Y CB -0.831 37.231 38.460 -0.664 0.000 0.968 130 Y HN 0.331 nan 8.280 nan 0.000 0.540 131 Q N -0.159 119.674 119.800 0.055 0.000 2.360 131 Q HA 0.157 4.497 4.340 -0.001 0.000 0.202 131 Q C 0.392 176.558 176.000 0.276 0.000 0.915 131 Q CA 0.045 55.862 55.803 0.023 0.000 0.943 131 Q CB 0.158 28.936 28.738 0.066 0.000 1.064 131 Q HN 0.545 nan 8.270 nan 0.000 0.511 132 I N -2.091 118.683 120.570 0.340 0.000 2.406 132 I HA 0.345 4.514 4.170 -0.001 0.000 0.290 132 I C -0.302 175.806 176.117 -0.015 0.000 0.999 132 I CA -1.140 60.361 61.300 0.335 0.000 1.124 132 I CB 1.370 39.593 38.000 0.372 0.000 1.289 132 I HN -0.352 nan 8.210 nan 0.000 0.441 133 V N 6.973 126.350 119.914 -0.894 0.000 2.584 133 V HA 0.032 4.152 4.120 -0.001 0.000 0.303 133 V C 1.437 177.179 176.094 -0.585 0.000 1.035 133 V CA 1.307 62.969 62.300 -1.064 0.000 1.172 133 V CB 0.695 31.616 31.823 -1.503 0.000 0.896 133 V HN 1.078 nan 8.190 nan 0.000 0.486 134 G N 4.915 113.420 108.800 -0.491 0.000 2.576 134 G HA2 0.142 4.101 3.960 -0.001 0.000 0.210 134 G HA3 0.142 4.101 3.960 -0.001 0.000 0.210 134 G C 0.607 175.326 174.900 -0.302 0.000 1.143 134 G CA 0.045 44.967 45.100 -0.298 0.000 0.819 134 G HN 0.595 nan 8.290 nan 0.000 0.534 135 R N 0.128 120.377 120.500 -0.417 0.000 2.808 135 R HA 0.222 4.562 4.340 -0.001 0.000 0.254 135 R C -1.312 174.715 176.300 -0.455 0.000 1.145 135 R CA -0.709 55.188 56.100 -0.338 0.000 1.066 135 R CB 0.910 31.085 30.300 -0.207 0.000 1.268 135 R HN 0.201 nan 8.270 nan 0.000 0.447 136 I N 4.480 124.762 120.570 -0.480 0.000 2.416 136 I HA 0.276 4.446 4.170 -0.001 0.000 0.288 136 I C 1.003 176.793 176.117 -0.546 0.000 1.051 136 I CA -0.389 60.558 61.300 -0.588 0.000 1.375 136 I CB 0.999 38.581 38.000 -0.697 0.000 1.407 136 I HN 0.811 nan 8.210 nan 0.000 0.516 137 I N 3.176 123.544 120.570 -0.338 0.000 3.708 137 I HA 0.608 4.777 4.170 -0.001 0.000 0.302 137 I C 0.773 176.944 176.117 0.090 0.000 1.255 137 I CA 0.042 61.309 61.300 -0.054 0.000 1.362 137 I CB 0.265 38.325 38.000 0.100 0.000 1.100 137 I HN 0.695 nan 8.210 nan 0.000 0.434 138 A N 1.135 123.962 122.820 0.010 0.000 2.583 138 A HA 0.791 5.111 4.320 -0.001 0.000 0.289 138 A C -1.371 176.412 177.584 0.332 0.000 1.151 138 A CA -0.417 51.753 52.037 0.222 0.000 0.695 138 A CB 1.073 20.105 19.000 0.055 0.000 1.290 138 A HN 0.549 nan 8.150 nan 0.000 0.419 139 H N -0.289 119.011 119.070 0.383 0.000 3.046 139 H HA 0.724 5.279 4.556 -0.001 0.000 0.363 139 H C -1.223 174.340 175.328 0.391 0.000 1.203 139 H CA 0.090 56.388 56.048 0.416 0.000 1.169 139 H CB 1.096 31.121 29.762 0.438 0.000 1.851 139 H HN 0.925 nan 8.280 nan 0.000 0.546 140 S N 1.083 116.731 115.700 -0.087 0.000 2.610 140 S HA 0.212 4.682 4.470 -0.001 0.000 0.273 140 S C 0.247 174.529 174.600 -0.529 0.000 1.274 140 S CA -0.417 57.582 58.200 -0.336 0.000 1.023 140 S CB 0.355 63.369 63.200 -0.311 0.000 0.962 140 S HN 0.798 nan 8.310 nan 0.000 0.523 141 N N 1.720 120.198 118.700 -0.370 0.000 2.535 141 N HA 0.270 5.009 4.740 -0.001 0.000 0.294 141 N C -0.404 175.022 175.510 -0.140 0.000 1.408 141 N CA -0.134 52.770 53.050 -0.243 0.000 0.927 141 N CB 0.010 38.396 38.487 -0.168 0.000 1.276 141 N HN 0.753 nan 8.380 nan 0.000 0.505 142 Q N 1.284 120.993 119.800 -0.151 0.000 2.523 142 Q HA 0.319 4.658 4.340 -0.001 0.000 0.251 142 Q C -0.646 175.305 176.000 -0.082 0.000 1.033 142 Q CA -0.637 55.101 55.803 -0.109 0.000 0.746 142 Q CB 0.659 29.319 28.738 -0.130 0.000 1.189 142 Q HN 0.285 nan 8.270 nan 0.000 0.508 147 G N -1.589 107.274 108.800 0.106 0.000 4.378 147 G HA2 0.330 4.290 3.960 -0.001 0.000 0.191 147 G HA3 0.330 4.290 3.960 -0.001 0.000 0.191 147 G C -0.318 174.604 174.900 0.036 0.000 0.748 147 G CA 0.194 45.347 45.100 0.088 0.000 0.826 147 G HN 0.344 nan 8.290 nan 0.000 0.464 148 Y N 0.434 120.750 120.300 0.027 0.000 2.605 148 Y HA 0.627 5.176 4.550 -0.001 0.000 0.343 148 Y C -2.450 173.435 175.900 -0.024 0.000 1.036 148 Y CA -2.254 55.869 58.100 0.039 0.000 1.065 148 Y CB 2.770 41.275 38.460 0.075 0.000 1.288 148 Y HN -0.081 nan 8.280 nan 0.000 0.481 149 P HA 0.234 nan 4.420 nan 0.000 0.287 149 P C -1.406 175.712 177.300 -0.302 0.000 1.270 149 P CA -0.532 62.481 63.100 -0.144 0.000 0.844 149 P CB 1.023 32.613 31.700 -0.182 0.000 1.068 150 D N 0.700 120.970 120.400 -0.216 0.000 2.253 150 D HA 0.298 4.938 4.640 -0.001 0.000 0.249 150 D C -0.602 175.666 176.300 -0.054 0.000 1.049 150 D CA 0.306 54.286 54.000 -0.034 0.000 0.929 150 D CB 0.393 41.262 40.800 0.114 0.000 1.176 150 D HN 0.289 nan 8.370 nan 0.000 0.437 151 Y N 0.378 120.881 120.300 0.339 0.000 2.446 151 Y HA 0.272 4.822 4.550 -0.001 0.000 0.345 151 Y C -0.432 175.418 175.900 -0.083 0.000 0.984 151 Y CA -1.165 57.030 58.100 0.158 0.000 1.058 151 Y CB 1.348 39.807 38.460 -0.001 0.000 1.220 151 Y HN 0.249 nan 8.280 nan 0.000 0.455 152 Y N 2.719 122.722 120.300 -0.495 0.000 2.350 152 Y HA 0.468 5.017 4.550 -0.002 0.000 0.340 152 Y C -0.541 174.993 175.900 -0.610 0.000 1.006 152 Y CA -1.199 56.332 58.100 -0.948 0.000 1.166 152 Y CB 0.426 38.105 38.460 -1.301 0.000 1.168 152 Y HN 0.671 nan 8.280 nan 0.000 0.502 153 C N 6.397 125.156 119.300 -0.902 0.000 2.417 153 C HA 0.461 4.921 4.460 -0.001 0.000 0.324 153 C C -0.346 173.876 174.990 -1.279 0.000 1.240 153 C CA -1.547 56.822 59.018 -1.082 0.000 1.632 153 C CB 1.185 28.078 27.740 -1.412 0.000 2.241 153 C HN 0.627 nan 8.230 nan 0.000 0.499 154 K N 1.912 121.662 120.400 -1.084 0.000 2.234 154 K HA 0.304 4.624 4.320 -0.001 0.000 0.277 154 K C -1.233 174.819 176.600 -0.913 0.000 1.038 154 K CA -0.121 55.589 56.287 -0.962 0.000 0.888 154 K CB 0.525 32.503 32.500 -0.869 0.000 1.091 154 K HN 0.788 nan 8.250 nan 0.000 0.467 155 W N 2.968 124.026 121.300 -0.404 0.000 2.376 155 W HA 0.296 4.955 4.660 -0.002 0.000 0.322 155 W C 0.840 177.212 176.519 -0.244 0.000 1.160 155 W CA -0.652 56.513 57.345 -0.301 0.000 1.218 155 W CB 0.652 29.964 29.460 -0.247 0.000 1.205 155 W HN 0.356 nan 8.180 nan 0.000 0.559 156 Q N 0.959 120.801 119.800 0.070 0.000 2.432 156 Q HA 0.256 4.596 4.340 -0.001 0.000 0.264 156 Q C 1.270 177.320 176.000 0.082 0.000 1.035 156 Q CA 1.151 56.976 55.803 0.035 0.000 0.908 156 Q CB 0.608 29.378 28.738 0.054 0.000 1.280 156 Q HN 0.938 nan 8.270 nan 0.000 0.455 157 G N 1.126 109.957 108.800 0.052 0.000 2.189 157 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.267 157 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.267 157 G C -0.101 174.773 174.900 -0.043 0.000 0.975 157 G CA 0.483 45.631 45.100 0.080 0.000 0.644 157 G HN 0.411 nan 8.290 nan 0.000 0.537 158 L N -0.372 120.784 121.223 -0.112 0.000 2.350 158 L HA 0.584 4.924 4.340 -0.001 0.000 0.260 158 L C -2.220 174.580 176.870 -0.116 0.000 1.015 158 L CA -2.704 52.023 54.840 -0.188 0.000 0.821 158 L CB 2.026 43.898 42.059 -0.311 0.000 1.370 158 L HN -0.200 nan 8.230 nan 0.000 0.416 159 P HA -0.012 nan 4.420 nan 0.000 0.271 159 P C -0.221 177.071 177.300 -0.014 0.000 1.238 159 P CA 0.061 63.162 63.100 0.003 0.000 0.794 159 P CB 0.329 32.036 31.700 0.013 0.000 0.959 160 Y N -0.316 119.960 120.300 -0.041 0.000 2.516 160 Y HA -0.113 4.439 4.550 0.003 0.000 0.291 160 Y C 2.336 178.221 175.900 -0.026 0.000 1.131 160 Y CA 1.432 59.501 58.100 -0.051 0.000 1.281 160 Y CB -0.707 37.737 38.460 -0.025 0.000 1.013 160 Y HN 0.297 nan 8.280 nan 0.000 0.554 161 S N -0.738 115.039 115.700 0.128 0.000 2.537 161 S HA -0.105 4.364 4.470 -0.001 0.000 0.240 161 S C 0.999 175.630 174.600 0.052 0.000 0.981 161 S CA 1.028 59.282 58.200 0.090 0.000 0.948 161 S CB -0.125 63.114 63.200 0.065 0.000 0.759 161 S HN 0.373 nan 8.310 nan 0.000 0.531 162 E N 0.267 120.474 120.200 0.012 0.000 2.624 162 E HA 0.260 4.609 4.350 -0.001 0.000 0.210 162 E C -0.179 176.438 176.600 0.028 0.000 0.997 162 E CA -0.282 56.129 56.400 0.019 0.000 0.999 162 E CB -0.047 29.648 29.700 -0.008 0.000 1.040 162 E HN 0.462 nan 8.360 nan 0.000 0.469 163 C N 2.076 121.281 119.300 -0.158 0.000 2.689 163 C HA 0.414 4.874 4.460 -0.001 0.000 0.409 163 C C 1.065 175.791 174.990 -0.439 0.000 1.293 163 C CA -0.308 58.390 59.018 -0.534 0.000 2.136 163 C CB -0.146 26.985 27.740 -1.016 0.000 2.719 163 C HN 0.384 nan 8.230 nan 0.000 0.644 164 S N 0.514 115.939 115.700 -0.458 0.000 2.533 164 S HA 0.528 4.997 4.470 -0.001 0.000 0.271 164 S C -1.488 173.053 174.600 -0.098 0.000 1.143 164 S CA -0.779 57.374 58.200 -0.078 0.000 0.891 164 S CB 0.359 63.708 63.200 0.249 0.000 1.105 164 S HN 0.725 nan 8.310 nan 0.000 0.468 165 W N 1.814 123.227 121.300 0.187 0.000 2.253 165 W HA 0.495 5.155 4.660 -0.001 0.000 0.322 165 W C 0.679 177.288 176.519 0.150 0.000 1.342 165 W CA 0.338 57.806 57.345 0.205 0.000 1.218 165 W CB 0.520 30.083 29.460 0.171 0.000 1.205 165 W HN 0.555 nan 8.180 nan 0.000 0.551 166 E N 1.821 122.243 120.200 0.370 0.000 2.312 166 E HA 0.075 4.425 4.350 -0.001 0.000 0.267 166 E C -0.990 175.770 176.600 0.266 0.000 0.894 166 E CA -1.067 55.520 56.400 0.313 0.000 0.773 166 E CB 1.656 31.552 29.700 0.327 0.000 1.241 166 E HN 0.297 nan 8.360 nan 0.000 0.432 167 D N 0.949 121.460 120.400 0.186 0.000 2.488 167 D HA 0.067 4.706 4.640 -0.001 0.000 0.238 167 D C 0.627 177.021 176.300 0.157 0.000 1.138 167 D CA 0.469 54.540 54.000 0.118 0.000 0.873 167 D CB 0.866 41.695 40.800 0.047 0.000 1.183 167 D HN 0.477 nan 8.370 nan 0.000 0.458 168 G N 2.418 111.307 108.800 0.148 0.000 2.608 168 G HA2 0.356 4.316 3.960 -0.001 0.000 0.212 168 G HA3 0.356 4.316 3.960 -0.001 0.000 0.212 168 G C 0.959 175.846 174.900 -0.021 0.000 1.572 168 G CA 1.399 46.666 45.100 0.278 0.000 1.064 168 G HN 1.198 nan 8.290 nan 0.000 0.556 169 A N -1.404 121.110 122.820 -0.511 0.000 1.348 169 A HA -0.295 4.025 4.320 -0.001 0.000 0.222 169 A C 2.009 179.350 177.584 -0.406 0.000 0.458 169 A CA 2.450 53.786 52.037 -1.169 0.000 1.095 169 A CB -1.678 16.800 19.000 -0.870 0.000 1.469 169 A HN 1.204 nan 8.150 nan 0.000 0.721 170 L N -1.041 120.073 121.223 -0.183 0.000 1.848 170 L HA -0.051 4.289 4.340 -0.001 0.000 0.225 170 L C 2.243 179.120 176.870 0.012 0.000 1.106 170 L CA 1.619 56.408 54.840 -0.086 0.000 0.906 170 L CB -0.523 41.475 42.059 -0.102 0.000 0.914 170 L HN 0.678 nan 8.230 nan 0.000 0.476 171 I N 0.300 120.944 120.570 0.125 0.000 3.402 171 I HA -0.521 3.649 4.170 -0.001 0.000 0.191 171 I C 2.554 178.779 176.117 0.179 0.000 0.748 171 I CA 2.306 63.757 61.300 0.252 0.000 1.121 171 I CB -1.818 36.312 38.000 0.216 0.000 0.903 171 I HN 0.565 nan 8.210 nan 0.000 0.319 172 S N 0.022 115.788 115.700 0.111 0.000 2.370 172 S HA -0.222 4.248 4.470 -0.001 0.000 0.226 172 S C 1.751 176.371 174.600 0.034 0.000 1.033 172 S CA 1.566 59.824 58.200 0.096 0.000 1.011 172 S CB -0.362 62.951 63.200 0.188 0.000 0.852 172 S HN 0.478 nan 8.310 nan 0.000 0.457 173 K N 0.890 121.289 120.400 -0.002 0.000 2.286 173 K HA -0.093 4.227 4.320 -0.001 0.000 0.203 173 K C 2.060 178.598 176.600 -0.103 0.000 1.045 173 K CA 1.242 57.509 56.287 -0.033 0.000 0.935 173 K CB -0.037 32.445 32.500 -0.030 0.000 0.737 173 K HN 0.396 nan 8.250 nan 0.000 0.460 174 K N -1.365 118.911 120.400 -0.206 0.000 2.567 174 K HA 0.072 4.392 4.320 -0.001 0.000 0.218 174 K C -0.180 176.021 176.600 -0.665 0.000 1.440 174 K CA -0.043 55.952 56.287 -0.486 0.000 0.995 174 K CB 0.784 32.845 32.500 -0.732 0.000 1.186 174 K HN -0.109 nan 8.250 nan 0.000 0.593 175 F N 1.543 121.480 119.950 -0.021 0.000 2.881 175 F HA 0.303 4.831 4.527 0.001 0.000 0.343 175 F C 1.318 177.061 175.800 -0.096 0.000 1.233 175 F CA -0.584 57.378 58.000 -0.064 0.000 1.262 175 F CB 0.931 39.876 39.000 -0.091 0.000 0.980 175 F HN -0.003 nan 8.300 nan 0.000 0.506 176 Q N 1.713 121.542 119.800 0.048 0.000 2.084 176 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 176 Q C 2.355 178.350 176.000 -0.008 0.000 0.978 176 Q CA 2.143 57.957 55.803 0.019 0.000 0.844 176 Q CB -0.124 28.630 28.738 0.028 0.000 0.898 176 Q HN 0.434 nan 8.270 nan 0.000 0.426 177 A N -0.487 122.331 122.820 -0.004 0.000 1.927 177 A HA -0.269 4.051 4.320 -0.001 0.000 0.220 177 A C 2.433 179.972 177.584 -0.074 0.000 1.185 177 A CA 1.725 53.740 52.037 -0.037 0.000 0.639 177 A CB -1.302 17.686 19.000 -0.019 0.000 0.820 177 A HN 0.620 nan 8.150 nan 0.000 0.451 178 C N -0.927 118.342 119.300 -0.052 0.000 2.440 178 C HA -0.015 4.444 4.460 -0.001 0.000 0.278 178 C C 2.453 177.350 174.990 -0.154 0.000 1.295 178 C CA 0.971 59.917 59.018 -0.120 0.000 1.738 178 C CB -0.859 26.783 27.740 -0.163 0.000 1.987 178 C HN 0.709 nan 8.230 nan 0.000 0.492 179 I N 0.594 121.067 120.570 -0.162 0.000 2.584 179 I HA -0.040 4.129 4.170 -0.001 0.000 0.255 179 I C 1.861 177.994 176.117 0.026 0.000 1.145 179 I CA 1.783 62.993 61.300 -0.151 0.000 1.462 179 I CB -1.026 36.746 38.000 -0.381 0.000 1.102 179 I HN 0.245 nan 8.210 nan 0.000 0.433 180 D N 1.262 121.646 120.400 -0.026 0.000 2.144 180 D HA -0.180 4.459 4.640 -0.001 0.000 0.199 180 D C 1.763 177.930 176.300 -0.221 0.000 0.984 180 D CA 1.046 55.037 54.000 -0.016 0.000 0.834 180 D CB 0.272 41.045 40.800 -0.045 0.000 0.955 180 D HN 0.514 nan 8.370 nan 0.000 0.465 181 E N -0.904 119.092 120.200 -0.341 0.000 2.029 181 E HA -0.108 4.241 4.350 -0.001 0.000 0.217 181 E C 0.818 177.266 176.600 -0.253 0.000 0.903 181 E CA 0.046 56.043 56.400 -0.672 0.000 1.062 181 E CB -0.044 29.460 29.700 -0.326 0.000 0.908 181 E HN -0.035 nan 8.360 nan 0.000 0.569 182 Y N -0.309 119.911 120.300 -0.133 0.000 1.344 182 Y HA -0.439 4.110 4.550 -0.002 0.000 0.087 182 Y C 0.791 176.931 175.900 0.400 0.000 0.590 182 Y CA 2.051 60.187 58.100 0.060 0.000 0.283 182 Y CB -1.229 37.244 38.460 0.022 0.000 0.533 182 Y HN 0.679 nan 8.280 nan 0.000 0.830 183 F N -2.290 117.490 119.950 -0.283 0.000 2.737 183 F HA -0.187 4.339 4.527 -0.002 0.000 0.288 183 F C -0.311 175.398 175.800 -0.151 0.000 0.708 183 F CA 0.208 58.095 58.000 -0.188 0.000 1.483 183 F CB -2.715 36.264 39.000 -0.036 0.000 1.745 183 F HN 0.425 nan 8.300 nan 0.000 0.354 184 S N 1.989 117.491 115.700 -0.330 0.000 2.443 184 S HA 0.816 5.286 4.470 -0.001 0.000 0.284 184 S C 0.635 174.965 174.600 -0.450 0.000 1.206 184 S CA 0.655 58.571 58.200 -0.474 0.000 1.074 184 S CB 0.801 63.906 63.200 -0.158 0.000 0.963 184 S HN 1.893 nan 8.310 nan 0.000 0.501 185 R N 0.000 120.176 120.500 -0.541 0.000 2.786 185 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 185 R CA 0.000 55.876 56.100 -0.373 0.000 0.921 185 R CB 0.000 30.139 30.300 -0.268 0.000 0.687 185 R HN 0.000 nan 8.270 nan 0.000 0.535