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 3a98_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXAPWRKADK ERHGVAIYNF QGSGAPQLSL QIGDVVRIQE TCGDWYRGYL DATA SEQUENCE IKHKXLQGIF PKSFIHIKEV TXXXXXXXXX XXPAEIPLAQ EVTTTLWEWG DATA SEQUENCE SIWKQLYVAS KKERFLQVQS XXYDLXEWRS QLLSGTLPKD ELKELKQKVT DATA SEQUENCE SKIDYGNKIL ELD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.870 174.900 -0.050 0.000 0.946 0 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 3 P HA 0.568 nan 4.420 nan 0.000 0.279 3 P C -0.945 176.272 177.300 -0.138 0.000 1.276 3 P CA -0.383 62.681 63.100 -0.060 0.000 0.801 3 P CB 0.440 32.147 31.700 0.012 0.000 1.127 4 W N 0.679 121.971 121.300 -0.012 0.000 2.218 4 W HA 0.375 5.036 4.660 0.001 0.000 0.326 4 W C 1.209 177.728 176.519 0.000 0.000 1.276 4 W CA 0.183 57.523 57.345 -0.008 0.000 1.210 4 W CB 0.606 30.057 29.460 -0.014 0.000 1.143 4 W HN 0.325 nan 8.180 nan 0.000 0.563 5 R N 2.993 123.602 120.500 0.181 0.000 2.686 5 R HA 0.321 4.661 4.340 0.001 0.000 0.283 5 R C -0.475 175.908 176.300 0.139 0.000 0.978 5 R CA -0.912 55.260 56.100 0.119 0.000 0.897 5 R CB 1.202 31.528 30.300 0.043 0.000 1.192 5 R HN 0.422 nan 8.270 nan 0.000 0.457 6 K N 1.565 122.026 120.400 0.102 0.000 2.527 6 K HA 0.036 4.357 4.320 0.001 0.000 0.278 6 K C -0.229 176.417 176.600 0.076 0.000 0.981 6 K CA 0.471 56.809 56.287 0.085 0.000 1.009 6 K CB 0.589 33.123 32.500 0.057 0.000 0.895 6 K HN 0.615 nan 8.250 nan 0.000 0.493 7 A N 2.294 125.154 122.820 0.067 0.000 2.409 7 A HA 0.042 4.363 4.320 0.001 0.000 0.262 7 A C 0.388 177.984 177.584 0.021 0.000 1.113 7 A CA -0.210 51.855 52.037 0.047 0.000 0.790 7 A CB 0.473 19.478 19.000 0.008 0.000 1.046 7 A HN 0.895 nan 8.150 nan 0.000 0.496 8 D N 1.557 121.971 120.400 0.023 0.000 2.766 8 D HA 0.058 4.698 4.640 0.001 0.000 0.284 8 D C 1.556 177.861 176.300 0.008 0.000 1.050 8 D CA 0.895 54.904 54.000 0.015 0.000 0.945 8 D CB 0.164 40.975 40.800 0.019 0.000 1.272 8 D HN 0.534 nan 8.370 nan 0.000 0.482 9 K N 0.870 121.278 120.400 0.013 0.000 1.995 9 K HA 0.003 4.323 4.320 0.001 0.000 0.217 9 K C 0.619 177.217 176.600 -0.003 0.000 1.030 9 K CA 0.639 56.933 56.287 0.011 0.000 0.971 9 K CB -0.457 32.055 32.500 0.020 0.000 0.775 9 K HN 0.246 nan 8.250 nan 0.000 0.446 10 E N 2.442 122.635 120.200 -0.011 0.000 2.415 10 E HA -0.098 4.252 4.350 0.001 0.000 0.263 10 E C 0.360 176.895 176.600 -0.108 0.000 0.995 10 E CA 0.484 56.852 56.400 -0.053 0.000 0.915 10 E CB 1.465 31.115 29.700 -0.084 0.000 0.951 10 E HN 0.293 nan 8.360 nan 0.000 0.449 11 R N 2.215 122.652 120.500 -0.105 0.000 2.225 11 R HA 0.092 4.432 4.340 0.001 0.000 0.194 11 R C -0.067 175.936 176.300 -0.494 0.000 0.949 11 R CA 0.184 56.145 56.100 -0.233 0.000 1.088 11 R CB 0.506 30.748 30.300 -0.098 0.000 1.106 11 R HN 0.684 nan 8.270 nan 0.000 0.566 12 H N -2.016 116.995 119.070 -0.098 0.000 2.928 12 H HA 0.683 5.239 4.556 0.001 0.000 0.371 12 H C -0.636 174.648 175.328 -0.074 0.000 1.186 12 H CA -0.314 55.677 56.048 -0.095 0.000 1.134 12 H CB 2.300 32.025 29.762 -0.062 0.000 1.824 12 H HN 0.289 nan 8.280 nan 0.000 0.554 13 G N -0.352 108.492 108.800 0.074 0.000 2.608 13 G HA2 0.470 4.431 3.960 0.001 0.000 0.291 13 G HA3 0.470 4.431 3.960 0.001 0.000 0.291 13 G C -1.821 173.126 174.900 0.080 0.000 1.425 13 G CA -0.490 44.654 45.100 0.074 0.000 0.787 13 G HN 0.576 nan 8.290 nan 0.000 0.484 14 V N -0.298 119.689 119.914 0.122 0.000 2.823 14 V HA 0.831 4.952 4.120 0.001 0.000 0.312 14 V C 0.199 176.365 176.094 0.121 0.000 1.072 14 V CA -0.227 62.130 62.300 0.094 0.000 0.937 14 V CB 1.618 33.493 31.823 0.088 0.000 1.013 14 V HN 1.792 nan 8.190 nan 0.000 0.430 15 A N 6.038 128.913 122.820 0.092 0.000 2.409 15 A HA 0.478 4.798 4.320 0.001 0.000 0.267 15 A C 0.843 178.518 177.584 0.152 0.000 1.127 15 A CA -0.055 52.069 52.037 0.144 0.000 0.795 15 A CB 0.046 19.120 19.000 0.124 0.000 1.061 15 A HN 1.279 nan 8.150 nan 0.000 0.502 16 I N -0.579 120.103 120.570 0.188 0.000 3.793 16 I HA 0.391 4.562 4.170 0.001 0.000 0.315 16 I C -0.091 176.149 176.117 0.205 0.000 1.275 16 I CA 0.215 61.604 61.300 0.148 0.000 1.214 16 I CB -0.235 37.841 38.000 0.127 0.000 1.018 16 I HN 0.569 nan 8.210 nan 0.000 0.439 17 Y N 2.351 122.727 120.300 0.127 0.000 2.656 17 Y HA 0.317 4.867 4.550 0.001 0.000 0.334 17 Y C -0.955 175.135 175.900 0.317 0.000 1.179 17 Y CA -1.372 56.819 58.100 0.153 0.000 1.050 17 Y CB 1.235 39.710 38.460 0.025 0.000 1.308 17 Y HN 0.122 nan 8.280 nan 0.000 0.456 18 N N 2.471 121.337 118.700 0.277 0.000 2.497 18 N HA 0.136 4.876 4.740 0.001 0.000 0.271 18 N C -1.332 174.521 175.510 0.573 0.000 1.142 18 N CA -0.039 53.201 53.050 0.317 0.000 0.965 18 N CB 1.132 39.690 38.487 0.119 0.000 1.077 18 N HN 0.502 nan 8.380 nan 0.000 0.462 19 F N 1.392 121.462 119.950 0.200 0.000 2.375 19 F HA 0.289 4.816 4.527 0.001 0.000 0.361 19 F C -0.475 175.320 175.800 -0.008 0.000 1.117 19 F CA -0.957 56.995 58.000 -0.080 0.000 1.037 19 F CB 1.139 39.854 39.000 -0.475 0.000 1.192 19 F HN 0.416 nan 8.300 nan 0.000 0.452 20 Q N 5.306 124.784 119.800 -0.535 0.000 2.377 20 Q HA 0.407 4.748 4.340 0.001 0.000 0.249 20 Q C 0.386 175.853 176.000 -0.888 0.000 1.005 20 Q CA -0.573 54.931 55.803 -0.498 0.000 0.912 20 Q CB 1.415 30.042 28.738 -0.186 0.000 1.223 20 Q HN 0.931 nan 8.270 nan 0.000 0.459 21 G N 0.565 108.826 108.800 -0.898 0.000 2.528 21 G HA2 0.179 4.139 3.960 0.001 0.000 0.289 21 G HA3 0.179 4.139 3.960 0.001 0.000 0.289 21 G C 0.579 175.351 174.900 -0.213 0.000 1.192 21 G CA -0.615 44.111 45.100 -0.624 0.000 0.921 21 G HN 0.603 nan 8.290 nan 0.000 0.512 22 S N -1.053 114.609 115.700 -0.063 0.000 2.679 22 S HA 0.503 4.974 4.470 0.001 0.000 0.233 22 S C 0.968 175.561 174.600 -0.012 0.000 0.951 22 S CA 0.361 58.547 58.200 -0.023 0.000 0.973 22 S CB -0.602 62.607 63.200 0.016 0.000 0.778 22 S HN 2.270 nan 8.310 nan 0.000 0.477 23 G N 0.509 109.302 108.800 -0.012 0.000 2.619 23 G HA2 0.361 4.322 3.960 0.001 0.000 0.686 23 G HA3 0.361 4.322 3.960 0.001 0.000 0.686 23 G C -0.137 174.772 174.900 0.016 0.000 1.256 23 G CA -0.701 44.399 45.100 -0.000 0.000 0.826 23 G HN 1.242 nan 8.290 nan 0.000 0.619 24 A N 1.375 124.203 122.820 0.014 0.000 2.613 24 A HA 0.491 4.812 4.320 0.001 0.000 0.230 24 A C 0.398 177.977 177.584 -0.008 0.000 1.051 24 A CA 0.754 52.797 52.037 0.011 0.000 0.754 24 A CB -0.003 18.998 19.000 0.001 0.000 0.979 24 A HN 1.125 nan 8.150 nan 0.000 0.510 25 P HA -0.061 nan 4.420 nan 0.000 0.242 25 P C 0.031 177.340 177.300 0.016 0.000 1.197 25 P CA 0.598 63.677 63.100 -0.036 0.000 0.765 25 P CB 0.162 31.802 31.700 -0.099 0.000 0.936 26 Q N 0.447 120.285 119.800 0.064 0.000 2.314 26 Q HA 0.297 4.637 4.340 0.001 0.000 0.258 26 Q C -0.408 175.744 176.000 0.254 0.000 0.954 26 Q CA -0.468 55.464 55.803 0.215 0.000 0.890 26 Q CB 0.921 29.821 28.738 0.270 0.000 1.210 26 Q HN 0.060 nan 8.270 nan 0.000 0.410 27 L N 2.138 123.608 121.223 0.411 0.000 2.276 27 L HA 0.306 4.646 4.340 0.001 0.000 0.286 27 L C -0.545 176.550 176.870 0.375 0.000 1.024 27 L CA 0.157 55.201 54.840 0.341 0.000 0.826 27 L CB 1.540 43.833 42.059 0.390 0.000 1.211 27 L HN 0.450 nan 8.230 nan 0.000 0.422 28 S N 5.100 120.893 115.700 0.155 0.000 2.572 28 S HA 0.571 5.041 4.470 0.001 0.000 0.279 28 S C -0.232 174.438 174.600 0.116 0.000 1.341 28 S CA -0.174 58.052 58.200 0.043 0.000 1.043 28 S CB 0.336 63.489 63.200 -0.078 0.000 0.887 28 S HN 0.554 nan 8.310 nan 0.000 0.516 29 L N 2.447 123.757 121.223 0.144 0.000 2.354 29 L HA 0.523 4.864 4.340 0.001 0.000 0.264 29 L C -0.347 176.586 176.870 0.104 0.000 1.008 29 L CA -0.978 53.923 54.840 0.102 0.000 0.819 29 L CB 1.558 43.666 42.059 0.081 0.000 1.339 29 L HN 0.412 nan 8.230 nan 0.000 0.420 30 Q N 1.709 121.554 119.800 0.075 0.000 2.266 30 Q HA 0.468 4.809 4.340 0.001 0.000 0.261 30 Q C -0.436 175.608 176.000 0.073 0.000 0.985 30 Q CA -0.898 54.945 55.803 0.068 0.000 0.873 30 Q CB 3.164 31.936 28.738 0.055 0.000 1.306 30 Q HN 0.579 nan 8.270 nan 0.000 0.447 31 I N 0.536 121.135 120.570 0.048 0.000 2.880 31 I HA -0.007 4.163 4.170 0.001 0.000 0.296 31 I C 1.098 177.247 176.117 0.053 0.000 1.220 31 I CA 1.989 63.312 61.300 0.039 0.000 1.435 31 I CB 0.171 38.148 38.000 -0.038 0.000 1.339 31 I HN 0.968 nan 8.210 nan 0.000 0.583 32 G N 4.770 113.606 108.800 0.061 0.000 2.253 32 G HA2 -0.252 3.708 3.960 0.001 0.000 0.251 32 G HA3 -0.252 3.708 3.960 0.001 0.000 0.251 32 G C 0.069 175.016 174.900 0.077 0.000 0.998 32 G CA 0.125 45.267 45.100 0.070 0.000 0.621 32 G HN 0.685 nan 8.290 nan 0.000 0.524 33 D N 0.979 121.416 120.400 0.061 0.000 2.487 33 D HA 0.363 5.004 4.640 0.001 0.000 0.243 33 D C 0.672 176.977 176.300 0.007 0.000 1.154 33 D CA 0.359 54.379 54.000 0.033 0.000 0.876 33 D CB 1.500 42.301 40.800 0.001 0.000 1.161 33 D HN 0.215 nan 8.370 nan 0.000 0.478 34 V N 3.389 123.306 119.914 0.005 0.000 2.439 34 V HA 0.335 4.455 4.120 0.001 0.000 0.282 34 V C 0.535 176.610 176.094 -0.032 0.000 1.039 34 V CA -0.613 61.689 62.300 0.002 0.000 0.913 34 V CB 1.511 33.341 31.823 0.013 0.000 0.983 34 V HN 0.371 nan 8.190 nan 0.000 0.460 35 V N 2.766 122.650 119.914 -0.051 0.000 2.864 35 V HA 0.829 4.949 4.120 0.001 0.000 0.314 35 V C -0.518 175.493 176.094 -0.138 0.000 1.073 35 V CA -1.287 60.942 62.300 -0.119 0.000 0.956 35 V CB 2.044 33.743 31.823 -0.207 0.000 1.023 35 V HN 0.793 nan 8.190 nan 0.000 0.435 36 R N 2.641 122.919 120.500 -0.369 0.000 2.255 36 R HA 0.623 4.963 4.340 0.001 0.000 0.326 36 R C -1.025 175.010 176.300 -0.441 0.000 0.986 36 R CA -0.791 54.952 56.100 -0.595 0.000 0.847 36 R CB 0.325 29.989 30.300 -1.060 0.000 1.111 36 R HN 0.854 nan 8.270 nan 0.000 0.452 37 I N 5.627 125.980 120.570 -0.361 0.000 2.301 37 I HA 0.124 4.294 4.170 0.001 0.000 0.292 37 I C 0.964 176.970 176.117 -0.185 0.000 1.046 37 I CA 0.018 61.165 61.300 -0.255 0.000 1.282 37 I CB 1.625 39.348 38.000 -0.462 0.000 1.409 37 I HN 0.684 nan 8.210 nan 0.000 0.484 38 Q N 4.311 124.069 119.800 -0.071 0.000 2.259 38 Q HA 0.162 4.502 4.340 0.001 0.000 0.201 38 Q C -0.175 175.864 176.000 0.065 0.000 0.938 38 Q CA 0.691 56.495 55.803 0.002 0.000 0.872 38 Q CB 0.589 29.363 28.738 0.060 0.000 0.971 38 Q HN 0.654 nan 8.270 nan 0.000 0.494 39 E N -0.570 119.712 120.200 0.138 0.000 2.446 39 E HA 0.477 4.827 4.350 0.001 0.000 0.276 39 E C -1.248 175.596 176.600 0.407 0.000 0.969 39 E CA -0.601 55.965 56.400 0.276 0.000 0.800 39 E CB 2.410 32.338 29.700 0.381 0.000 1.341 39 E HN -0.196 nan 8.360 nan 0.000 0.460 40 T N 0.213 114.972 114.554 0.342 0.000 2.909 40 T HA 0.505 4.855 4.350 0.001 0.000 0.299 40 T C -1.566 172.977 174.700 -0.261 0.000 1.073 40 T CA -0.517 61.667 62.100 0.140 0.000 0.999 40 T CB 1.435 70.364 68.868 0.101 0.000 1.098 40 T HN 0.565 nan 8.240 nan 0.000 0.477 41 C N 2.738 121.692 119.300 -0.576 0.000 3.044 41 C HA 0.626 5.087 4.460 0.001 0.000 0.382 41 C C 1.075 175.783 174.990 -0.471 0.000 1.071 41 C CA 0.720 59.225 59.018 -0.854 0.000 1.296 41 C CB -0.892 25.582 27.740 -2.110 0.000 1.730 41 C HN 1.406 nan 8.230 nan 0.000 0.513 42 G N 5.724 114.351 108.800 -0.288 0.000 2.591 42 G HA2 -0.239 3.721 3.960 0.001 0.000 0.298 42 G HA3 -0.239 3.721 3.960 0.001 0.000 0.298 42 G C 0.304 175.105 174.900 -0.166 0.000 1.195 42 G CA 0.856 45.856 45.100 -0.166 0.000 0.989 42 G HN 0.775 nan 8.290 nan 0.000 0.551 43 D N 0.834 121.164 120.400 -0.115 0.000 2.336 43 D HA 0.280 4.921 4.640 0.001 0.000 0.228 43 D C -0.051 175.943 176.300 -0.509 0.000 1.120 43 D CA 0.424 54.249 54.000 -0.291 0.000 0.839 43 D CB -0.006 40.617 40.800 -0.294 0.000 0.932 43 D HN 0.315 nan 8.370 nan 0.000 0.509 44 W N -0.171 120.917 121.300 -0.353 0.000 2.864 44 W HA 0.418 5.078 4.660 0.001 0.000 0.343 44 W C -0.305 176.018 176.519 -0.326 0.000 1.109 44 W CA -0.891 56.263 57.345 -0.318 0.000 1.192 44 W CB 0.794 30.191 29.460 -0.105 0.000 1.426 44 W HN -0.253 nan 8.180 nan 0.000 0.529 45 Y N 0.665 120.978 120.300 0.022 0.000 2.587 45 Y HA 0.655 5.205 4.550 0.001 0.000 0.337 45 Y C 0.005 175.777 175.900 -0.213 0.000 1.065 45 Y CA -1.961 56.068 58.100 -0.118 0.000 1.126 45 Y CB 1.841 40.066 38.460 -0.391 0.000 1.279 45 Y HN 0.248 nan 8.280 nan 0.000 0.489 46 R N 0.449 120.999 120.500 0.082 0.000 2.621 46 R HA 0.757 5.097 4.340 0.001 0.000 0.292 46 R C -0.718 175.557 176.300 -0.041 0.000 0.969 46 R CA -0.364 55.661 56.100 -0.125 0.000 0.887 46 R CB 1.546 31.686 30.300 -0.267 0.000 1.180 46 R HN 0.948 nan 8.270 nan 0.000 0.450 47 G N 2.024 110.895 108.800 0.118 0.000 2.494 47 G HA2 0.352 4.312 3.960 0.001 0.000 0.308 47 G HA3 0.352 4.312 3.960 0.001 0.000 0.308 47 G C -2.104 173.025 174.900 0.382 0.000 1.263 47 G CA -0.505 44.735 45.100 0.233 0.000 0.840 47 G HN 0.572 nan 8.290 nan 0.000 0.479 48 Y N -1.737 118.692 120.300 0.214 0.000 2.625 48 Y HA 0.777 5.328 4.550 0.001 0.000 0.338 48 Y C -0.708 175.238 175.900 0.077 0.000 1.123 48 Y CA -1.661 56.522 58.100 0.137 0.000 1.046 48 Y CB 1.201 39.710 38.460 0.082 0.000 1.299 48 Y HN 0.457 nan 8.280 nan 0.000 0.464 49 L N 3.321 124.706 121.223 0.269 0.000 2.361 49 L HA 0.087 4.428 4.340 0.001 0.000 0.278 49 L C 1.025 178.022 176.870 0.211 0.000 1.113 49 L CA -0.426 54.501 54.840 0.146 0.000 0.849 49 L CB 0.527 42.678 42.059 0.154 0.000 1.155 49 L HN 0.779 nan 8.230 nan 0.000 0.452 50 I N 2.540 123.163 120.570 0.088 0.000 2.248 50 I HA -0.253 3.918 4.170 0.001 0.000 0.248 50 I C 2.106 178.213 176.117 -0.017 0.000 1.107 50 I CA 1.675 63.036 61.300 0.102 0.000 1.373 50 I CB -0.553 37.469 38.000 0.036 0.000 1.055 50 I HN 0.684 nan 8.210 nan 0.000 0.418 51 K N -0.667 119.634 120.400 -0.164 0.000 2.418 51 K HA -0.004 4.317 4.320 0.001 0.000 0.195 51 K C -0.069 176.070 176.600 -0.768 0.000 1.035 51 K CA 0.569 56.573 56.287 -0.471 0.000 1.003 51 K CB 0.224 32.346 32.500 -0.630 0.000 0.793 51 K HN 0.381 nan 8.250 nan 0.000 0.494 52 H N 0.806 119.872 119.070 -0.006 0.000 2.596 52 H HA 0.194 4.750 4.556 0.001 0.000 0.240 52 H C -0.588 174.767 175.328 0.044 0.000 1.406 52 H CA -0.535 55.512 56.048 -0.002 0.000 1.504 52 H CB 0.373 30.128 29.762 -0.012 0.000 1.688 52 H HN -0.041 nan 8.280 nan 0.000 0.546 56 Q N 2.242 122.132 119.800 0.149 0.000 2.389 56 Q HA 0.895 5.236 4.340 0.001 0.000 0.277 56 Q C -0.771 175.329 176.000 0.167 0.000 1.082 56 Q CA -0.093 55.834 55.803 0.207 0.000 0.810 56 Q CB 3.547 32.382 28.738 0.161 0.000 1.374 56 Q HN 0.705 nan 8.270 nan 0.000 0.422 57 G N 1.694 110.626 108.800 0.220 0.000 2.335 57 G HA2 0.314 4.274 3.960 0.001 0.000 0.291 57 G HA3 0.314 4.274 3.960 0.001 0.000 0.291 57 G C -1.457 173.550 174.900 0.179 0.000 1.261 57 G CA -0.385 44.807 45.100 0.153 0.000 0.871 57 G HN 0.891 nan 8.290 nan 0.000 0.491 58 I N -1.445 119.212 120.570 0.145 0.000 2.607 58 I HA 0.950 5.121 4.170 0.001 0.000 0.305 58 I C -0.704 175.659 176.117 0.410 0.000 0.995 58 I CA -1.172 60.183 61.300 0.092 0.000 1.148 58 I CB 1.752 39.770 38.000 0.030 0.000 1.323 58 I HN 0.617 nan 8.210 nan 0.000 0.461 59 F N 1.757 121.972 119.950 0.441 0.000 2.654 59 F HA 0.773 5.301 4.527 0.001 0.000 0.308 59 F C -3.117 172.568 175.800 -0.191 0.000 1.108 59 F CA -3.016 54.983 58.000 -0.001 0.000 0.957 59 F CB 0.535 39.501 39.000 -0.055 0.000 1.309 59 F HN 0.187 nan 8.300 nan 0.000 0.446 60 P HA 0.209 nan 4.420 nan 0.000 0.271 60 P C 0.005 177.145 177.300 -0.267 0.000 1.216 60 P CA -0.292 62.297 63.100 -0.852 0.000 0.776 60 P CB 0.986 32.142 31.700 -0.907 0.000 0.881 61 K N 1.198 121.321 120.400 -0.461 0.000 2.209 61 K HA -0.107 4.213 4.320 0.001 0.000 0.204 61 K C 1.777 178.358 176.600 -0.030 0.000 1.048 61 K CA 1.788 57.840 56.287 -0.391 0.000 0.940 61 K CB -0.366 31.707 32.500 -0.711 0.000 0.729 61 K HN 0.530 nan 8.250 nan 0.000 0.451 62 S N 0.124 115.787 115.700 -0.061 0.000 2.507 62 S HA -0.065 4.406 4.470 0.001 0.000 0.235 62 S C 1.330 175.919 174.600 -0.018 0.000 0.988 62 S CA 0.605 58.780 58.200 -0.042 0.000 0.944 62 S CB -0.253 62.877 63.200 -0.117 0.000 0.762 62 S HN 0.150 nan 8.310 nan 0.000 0.526 63 F N 1.178 121.112 119.950 -0.025 0.000 2.695 63 F HA 0.507 5.034 4.527 0.001 0.000 0.303 63 F C 0.377 176.257 175.800 0.133 0.000 1.091 63 F CA -0.776 57.263 58.000 0.065 0.000 1.300 63 F CB 0.326 39.361 39.000 0.057 0.000 1.071 63 F HN 0.157 nan 8.300 nan 0.000 0.578 64 I N 0.005 120.769 120.570 0.322 0.000 2.474 64 I HA 0.189 4.359 4.170 0.001 0.000 0.294 64 I C -0.357 175.905 176.117 0.241 0.000 1.005 64 I CA -0.601 60.882 61.300 0.306 0.000 1.113 64 I CB 1.246 39.509 38.000 0.438 0.000 1.289 64 I HN -0.017 nan 8.210 nan 0.000 0.436 65 H N 6.760 125.905 119.070 0.124 0.000 2.551 65 H HA 0.337 4.893 4.556 0.001 0.000 0.321 65 H C -0.621 174.753 175.328 0.077 0.000 1.028 65 H CA -0.721 55.379 56.048 0.087 0.000 1.215 65 H CB 1.324 31.123 29.762 0.062 0.000 1.414 65 H HN 0.275 nan 8.280 nan 0.000 0.480 66 I N 4.875 125.327 120.570 -0.196 0.000 2.668 66 I HA 0.016 4.186 4.170 0.001 0.000 0.285 66 I C 0.606 176.713 176.117 -0.017 0.000 1.168 66 I CA 0.637 61.888 61.300 -0.082 0.000 1.424 66 I CB -0.035 37.910 38.000 -0.090 0.000 1.377 66 I HN 0.529 nan 8.210 nan 0.000 0.560 67 K N 5.079 125.536 120.400 0.094 0.000 2.466 67 K HA 0.458 4.778 4.320 0.001 0.000 0.260 67 K C -0.761 175.889 176.600 0.083 0.000 1.011 67 K CA -0.690 55.674 56.287 0.129 0.000 0.871 67 K CB 2.178 34.783 32.500 0.175 0.000 1.404 67 K HN 0.382 nan 8.250 nan 0.000 0.450 68 E N 0.941 121.171 120.200 0.050 0.000 2.222 68 E HA 0.250 4.601 4.350 0.001 0.000 0.272 68 E C -0.147 176.412 176.600 -0.069 0.000 0.982 68 E CA -0.320 56.081 56.400 0.002 0.000 0.842 68 E CB 1.978 31.683 29.700 0.007 0.000 1.144 68 E HN 0.456 nan 8.360 nan 0.000 0.397 69 V N -1.677 118.133 119.914 -0.173 0.000 3.355 69 V HA 0.180 4.300 4.120 0.001 0.000 0.330 69 V C 0.545 176.528 176.094 -0.184 0.000 1.479 69 V CA -0.495 61.670 62.300 -0.225 0.000 1.150 69 V CB 0.203 31.773 31.823 -0.422 0.000 1.044 69 V HN 0.405 nan 8.190 nan 0.000 0.501 83 A N 1.352 124.169 122.820 -0.005 0.000 2.797 83 A HA 0.253 4.574 4.320 0.001 0.000 0.296 83 A C 0.908 178.489 177.584 -0.005 0.000 1.580 83 A CA 0.352 52.387 52.037 -0.004 0.000 1.277 83 A CB -0.398 18.600 19.000 -0.003 0.000 1.101 83 A HN 0.323 nan 8.150 nan 0.000 0.562 84 E N 1.962 122.159 120.200 -0.005 0.000 2.035 84 E HA -0.049 4.301 4.350 0.001 0.000 0.191 84 E C 1.735 178.333 176.600 -0.004 0.000 0.966 84 E CA 0.643 57.040 56.400 -0.004 0.000 0.823 84 E CB -0.109 29.588 29.700 -0.005 0.000 0.791 84 E HN 0.809 nan 8.360 nan 0.000 0.459 85 I N 2.363 122.931 120.570 -0.004 0.000 2.394 85 I HA -0.087 4.084 4.170 0.001 0.000 0.251 85 I C -0.758 175.354 176.117 -0.008 0.000 1.136 85 I CA 0.688 61.986 61.300 -0.004 0.000 1.425 85 I CB -0.509 37.489 38.000 -0.003 0.000 1.079 85 I HN 0.032 nan 8.210 nan 0.000 0.425 86 P HA -0.138 nan 4.420 nan 0.000 0.221 86 P C 1.905 179.197 177.300 -0.013 0.000 1.155 86 P CA 0.948 64.041 63.100 -0.012 0.000 0.812 86 P CB -0.094 31.600 31.700 -0.010 0.000 0.801 87 L N 0.606 121.823 121.223 -0.010 0.000 2.056 87 L HA 0.014 4.354 4.340 0.001 0.000 0.207 87 L C 2.535 179.396 176.870 -0.015 0.000 1.078 87 L CA 1.884 56.718 54.840 -0.010 0.000 0.749 87 L CB -1.512 40.545 42.059 -0.002 0.000 0.901 87 L HN -0.099 nan 8.230 nan 0.000 0.433 88 A N -0.993 121.821 122.820 -0.010 0.000 1.940 88 A HA -0.300 4.021 4.320 0.001 0.000 0.219 88 A C 2.324 179.895 177.584 -0.022 0.000 1.176 88 A CA 1.923 53.952 52.037 -0.012 0.000 0.631 88 A CB -0.692 18.304 19.000 -0.006 0.000 0.814 88 A HN 0.687 nan 8.150 nan 0.000 0.446 89 Q N -0.597 119.192 119.800 -0.019 0.000 2.123 89 Q HA -0.184 4.156 4.340 0.001 0.000 0.199 89 Q C 2.048 178.031 176.000 -0.029 0.000 0.966 89 Q CA 1.551 57.342 55.803 -0.019 0.000 0.845 89 Q CB -0.177 28.548 28.738 -0.021 0.000 0.907 89 Q HN 0.791 nan 8.270 nan 0.000 0.439 90 E N -0.489 119.688 120.200 -0.037 0.000 2.106 90 E HA -0.144 4.206 4.350 0.001 0.000 0.192 90 E C 1.926 178.465 176.600 -0.102 0.000 0.984 90 E CA 1.047 57.414 56.400 -0.055 0.000 0.806 90 E CB 0.193 29.867 29.700 -0.044 0.000 0.750 90 E HN 0.266 nan 8.360 nan 0.000 0.458 91 V N 0.780 120.634 119.914 -0.100 0.000 2.343 91 V HA -0.263 3.858 4.120 0.001 0.000 0.247 91 V C 2.353 178.340 176.094 -0.178 0.000 1.051 91 V CA 2.182 64.386 62.300 -0.161 0.000 1.036 91 V CB -0.708 31.052 31.823 -0.104 0.000 0.654 91 V HN 0.376 nan 8.190 nan 0.000 0.451 92 T N -0.482 114.018 114.554 -0.089 0.000 2.708 92 T HA -0.205 4.145 4.350 0.001 0.000 0.266 92 T C 1.954 176.682 174.700 0.047 0.000 1.037 92 T CA 2.193 64.275 62.100 -0.030 0.000 1.146 92 T CB -0.400 68.501 68.868 0.054 0.000 0.865 92 T HN 0.552 nan 8.240 nan 0.000 0.435 93 T N 1.697 116.269 114.554 0.029 0.000 2.788 93 T HA -0.098 4.252 4.350 0.001 0.000 0.268 93 T C 2.272 176.945 174.700 -0.044 0.000 1.044 93 T CA 1.556 63.687 62.100 0.053 0.000 1.139 93 T CB -0.630 68.239 68.868 0.001 0.000 0.867 93 T HN 0.405 nan 8.240 nan 0.000 0.454 94 T N 2.467 116.890 114.554 -0.219 0.000 2.746 94 T HA 0.049 4.399 4.350 0.001 0.000 0.267 94 T C 1.993 176.318 174.700 -0.626 0.000 1.039 94 T CA 0.825 62.620 62.100 -0.509 0.000 1.142 94 T CB -0.460 67.953 68.868 -0.757 0.000 0.866 94 T HN 0.240 nan 8.240 nan 0.000 0.444 95 L N -0.978 119.960 121.223 -0.475 0.000 2.042 95 L HA -0.118 4.222 4.340 0.001 0.000 0.210 95 L C 2.474 179.211 176.870 -0.222 0.000 1.076 95 L CA 1.550 56.151 54.840 -0.397 0.000 0.749 95 L CB -0.498 41.311 42.059 -0.416 0.000 0.893 95 L HN 0.383 nan 8.230 nan 0.000 0.432 96 W N 0.251 121.490 121.300 -0.102 0.000 2.363 96 W HA -0.158 4.503 4.660 0.001 0.000 0.296 96 W C 2.688 179.223 176.519 0.026 0.000 1.212 96 W CA 0.586 57.918 57.345 -0.022 0.000 1.260 96 W CB -0.007 29.437 29.460 -0.027 0.000 1.131 96 W HN 0.096 nan 8.180 nan 0.000 0.530 97 E N -0.854 119.473 120.200 0.211 0.000 2.047 97 E HA -0.200 4.150 4.350 0.001 0.000 0.191 97 E C 1.853 178.650 176.600 0.329 0.000 0.987 97 E CA 1.322 57.852 56.400 0.217 0.000 0.799 97 E CB -0.884 28.905 29.700 0.149 0.000 0.752 97 E HN 0.354 nan 8.360 nan 0.000 0.449 98 W N 0.931 122.252 121.300 0.035 0.000 2.363 98 W HA -0.005 4.655 4.660 0.001 0.000 0.296 98 W C 2.486 179.036 176.519 0.052 0.000 1.212 98 W CA 1.030 58.375 57.345 0.001 0.000 1.260 98 W CB -1.382 28.019 29.460 -0.099 0.000 1.131 98 W HN 0.152 nan 8.180 nan 0.000 0.530 99 G N -0.567 108.387 108.800 0.257 0.000 2.442 99 G HA2 -0.320 3.641 3.960 0.001 0.000 0.219 99 G HA3 -0.320 3.641 3.960 0.001 0.000 0.219 99 G C 1.778 176.887 174.900 0.348 0.000 1.141 99 G CA 1.649 46.898 45.100 0.249 0.000 0.763 99 G HN 0.301 nan 8.290 nan 0.000 0.554 100 S N 0.051 115.933 115.700 0.303 0.000 2.368 100 S HA -0.007 4.463 4.470 0.001 0.000 0.224 100 S C 2.400 177.144 174.600 0.240 0.000 1.029 100 S CA 0.968 59.324 58.200 0.260 0.000 0.988 100 S CB -0.253 63.083 63.200 0.225 0.000 0.838 100 S HN 0.366 nan 8.310 nan 0.000 0.462 101 I N -0.267 120.450 120.570 0.245 0.000 2.394 101 I HA -0.105 4.066 4.170 0.001 0.000 0.251 101 I C 2.166 178.444 176.117 0.269 0.000 1.136 101 I CA 0.982 62.405 61.300 0.204 0.000 1.425 101 I CB -0.354 37.740 38.000 0.157 0.000 1.079 101 I HN 0.474 nan 8.210 nan 0.000 0.425 102 W N 2.633 123.995 121.300 0.104 0.000 2.338 102 W HA -0.228 4.433 4.660 0.001 0.000 0.304 102 W C 2.375 179.053 176.519 0.265 0.000 1.212 102 W CA 1.537 58.961 57.345 0.132 0.000 1.264 102 W CB -0.189 29.295 29.460 0.040 0.000 1.142 102 W HN -0.077 nan 8.180 nan 0.000 0.512 103 K N -0.332 120.224 120.400 0.260 0.000 2.097 103 K HA -0.213 4.107 4.320 0.001 0.000 0.206 103 K C 2.070 178.734 176.600 0.107 0.000 1.049 103 K CA 1.790 58.139 56.287 0.104 0.000 0.933 103 K CB -0.409 32.173 32.500 0.135 0.000 0.717 103 K HN 0.325 nan 8.250 nan 0.000 0.442 104 Q N 0.617 120.489 119.800 0.119 0.000 2.119 104 Q HA -0.088 4.253 4.340 0.001 0.000 0.201 104 Q C 2.162 178.184 176.000 0.036 0.000 0.972 104 Q CA 1.062 56.908 55.803 0.070 0.000 0.847 104 Q CB -0.086 28.699 28.738 0.077 0.000 0.903 104 Q HN 0.298 nan 8.270 nan 0.000 0.433 105 L N -0.551 120.723 121.223 0.085 0.000 2.046 105 L HA -0.207 4.133 4.340 0.001 0.000 0.208 105 L C 2.376 179.204 176.870 -0.070 0.000 1.077 105 L CA 1.201 56.083 54.840 0.070 0.000 0.747 105 L CB -0.605 41.587 42.059 0.220 0.000 0.896 105 L HN 0.255 nan 8.230 nan 0.000 0.432 106 Y N 0.879 121.012 120.300 -0.279 0.000 2.049 106 Y HA -0.275 4.275 4.550 0.001 0.000 0.277 106 Y C 2.465 178.129 175.900 -0.395 0.000 1.143 106 Y CA 1.920 59.621 58.100 -0.664 0.000 1.115 106 Y CB -0.675 37.356 38.460 -0.715 0.000 0.975 106 Y HN -0.169 nan 8.280 nan 0.000 0.487 107 V N 0.626 120.335 119.914 -0.342 0.000 2.546 107 V HA -0.334 3.786 4.120 0.001 0.000 0.254 107 V C 2.308 178.215 176.094 -0.311 0.000 1.076 107 V CA 1.905 63.997 62.300 -0.347 0.000 1.087 107 V CB -1.649 30.115 31.823 -0.099 0.000 0.674 107 V HN 0.611 nan 8.190 nan 0.000 0.470 108 A N -1.746 120.930 122.820 -0.240 0.000 2.308 108 A HA 0.289 4.609 4.320 0.001 0.000 0.217 108 A C 1.309 178.771 177.584 -0.203 0.000 1.216 108 A CA 0.684 52.615 52.037 -0.177 0.000 0.864 108 A CB -0.035 18.906 19.000 -0.098 0.000 0.902 108 A HN 0.489 nan 8.150 nan 0.000 0.499 109 S N 0.195 115.706 115.700 -0.315 0.000 3.641 109 S HA -0.106 4.364 4.470 0.001 0.000 0.346 109 S C -0.031 174.473 174.600 -0.161 0.000 1.074 109 S CA 0.838 58.864 58.200 -0.289 0.000 1.026 109 S CB -1.112 61.943 63.200 -0.242 0.000 0.908 109 S HN 0.655 nan 8.310 nan 0.000 0.479 110 K N 1.510 121.843 120.400 -0.112 0.000 2.307 110 K HA 0.185 4.505 4.320 0.001 0.000 0.240 110 K C 1.238 177.858 176.600 0.034 0.000 1.214 110 K CA -0.242 56.030 56.287 -0.025 0.000 1.149 110 K CB 0.202 32.707 32.500 0.008 0.000 1.668 110 K HN 0.477 nan 8.250 nan 0.000 0.314 111 K N 1.325 121.730 120.400 0.009 0.000 2.015 111 K HA -0.299 4.022 4.320 0.001 0.000 0.220 111 K C 1.853 178.547 176.600 0.156 0.000 1.055 111 K CA 1.970 58.303 56.287 0.077 0.000 0.951 111 K CB -0.026 32.495 32.500 0.034 0.000 0.725 111 K HN 0.501 nan 8.250 nan 0.000 0.449 112 E N 0.799 121.055 120.200 0.094 0.000 2.048 112 E HA -0.273 4.078 4.350 0.001 0.000 0.202 112 E C 2.283 178.941 176.600 0.097 0.000 1.021 112 E CA 1.300 57.751 56.400 0.084 0.000 0.825 112 E CB 0.085 29.814 29.700 0.050 0.000 0.756 112 E HN 0.136 nan 8.360 nan 0.000 0.454 113 R N -0.189 120.366 120.500 0.092 0.000 2.091 113 R HA -0.152 4.189 4.340 0.001 0.000 0.238 113 R C 2.327 178.717 176.300 0.150 0.000 1.136 113 R CA 1.310 57.457 56.100 0.078 0.000 0.959 113 R CB -1.070 29.264 30.300 0.057 0.000 0.856 113 R HN 0.334 nan 8.270 nan 0.000 0.437 114 F N 1.470 121.465 119.950 0.075 0.000 2.095 114 F HA -0.189 4.338 4.527 0.001 0.000 0.298 114 F C 2.109 178.069 175.800 0.267 0.000 1.104 114 F CA 1.492 59.594 58.000 0.171 0.000 1.232 114 F CB -0.363 38.668 39.000 0.052 0.000 0.987 114 F HN -0.089 nan 8.300 nan 0.000 0.475 115 L N -0.121 121.197 121.223 0.159 0.000 2.093 115 L HA -0.203 4.138 4.340 0.001 0.000 0.208 115 L C 2.577 179.404 176.870 -0.071 0.000 1.085 115 L CA 1.649 56.500 54.840 0.018 0.000 0.755 115 L CB -0.922 41.206 42.059 0.114 0.000 0.904 115 L HN 0.310 nan 8.230 nan 0.000 0.435 116 Q N 0.261 120.041 119.800 -0.032 0.000 2.050 116 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 116 Q C 2.221 178.117 176.000 -0.173 0.000 0.980 116 Q CA 1.936 57.698 55.803 -0.067 0.000 0.840 116 Q CB 0.016 28.739 28.738 -0.025 0.000 0.898 116 Q HN 0.301 nan 8.270 nan 0.000 0.424 117 V N 1.135 120.925 119.914 -0.208 0.000 2.515 117 V HA -0.266 3.854 4.120 0.001 0.000 0.250 117 V C 2.422 178.165 176.094 -0.585 0.000 1.058 117 V CA 2.088 64.170 62.300 -0.363 0.000 1.064 117 V CB -0.720 30.961 31.823 -0.237 0.000 0.675 117 V HN 0.508 nan 8.190 nan 0.000 0.461 118 Q N 0.067 119.483 119.800 -0.640 0.000 2.030 118 Q HA -0.140 4.201 4.340 0.001 0.000 0.204 118 Q C 1.500 176.927 176.000 -0.955 0.000 0.986 118 Q CA 1.630 56.832 55.803 -1.002 0.000 0.843 118 Q CB -0.002 28.354 28.738 -0.637 0.000 0.904 118 Q HN 0.617 nan 8.270 nan 0.000 0.420 123 D N 1.425 121.590 120.400 -0.393 0.000 2.104 123 D HA -0.073 4.568 4.640 0.001 0.000 0.194 123 D C 1.162 176.828 176.300 -1.057 0.000 0.994 123 D CA 1.250 54.637 54.000 -1.022 0.000 0.830 123 D CB -0.189 39.850 40.800 -1.268 0.000 0.959 123 D HN 0.147 nan 8.370 nan 0.000 0.452 127 W N 2.237 123.523 121.300 -0.023 0.000 2.388 127 W HA 0.211 4.871 4.660 0.001 0.000 0.294 127 W C 2.300 178.801 176.519 -0.031 0.000 1.212 127 W CA 1.290 58.622 57.345 -0.022 0.000 1.271 127 W CB -0.887 28.564 29.460 -0.014 0.000 1.126 127 W HN 0.288 nan 8.180 nan 0.000 0.535 128 R N 0.638 121.237 120.500 0.165 0.000 2.073 128 R HA -0.178 4.163 4.340 0.001 0.000 0.234 128 R C 2.510 178.839 176.300 0.048 0.000 1.134 128 R CA 2.177 58.320 56.100 0.071 0.000 0.952 128 R CB -0.791 29.513 30.300 0.007 0.000 0.850 128 R HN -0.008 nan 8.270 nan 0.000 0.433 129 S N 0.080 115.802 115.700 0.036 0.000 2.370 129 S HA -0.226 4.244 4.470 0.001 0.000 0.226 129 S C 1.931 176.553 174.600 0.036 0.000 1.033 129 S CA 1.667 59.879 58.200 0.019 0.000 1.011 129 S CB -0.154 63.047 63.200 0.002 0.000 0.852 129 S HN 0.531 nan 8.310 nan 0.000 0.457 130 Q N 0.103 119.946 119.800 0.072 0.000 2.079 130 Q HA -0.003 4.338 4.340 0.001 0.000 0.200 130 Q C 2.348 178.369 176.000 0.036 0.000 0.974 130 Q CA 1.519 57.359 55.803 0.061 0.000 0.840 130 Q CB -0.295 28.500 28.738 0.096 0.000 0.898 130 Q HN 0.540 nan 8.270 nan 0.000 0.430 131 L N 0.186 121.435 121.223 0.044 0.000 2.083 131 L HA -0.170 4.170 4.340 0.001 0.000 0.209 131 L C 1.911 178.788 176.870 0.012 0.000 1.083 131 L CA 0.891 55.743 54.840 0.021 0.000 0.752 131 L CB -0.168 41.907 42.059 0.026 0.000 0.899 131 L HN 0.244 nan 8.230 nan 0.000 0.433 132 L N -0.871 120.360 121.223 0.013 0.000 2.592 132 L HA 0.027 4.367 4.340 0.001 0.000 0.227 132 L C 2.426 179.297 176.870 0.002 0.000 1.127 132 L CA 0.235 55.078 54.840 0.005 0.000 0.884 132 L CB -0.154 41.905 42.059 0.001 0.000 1.065 132 L HN 0.268 nan 8.230 nan 0.000 0.457 133 S N -0.574 115.130 115.700 0.005 0.000 2.436 133 S HA -0.002 4.468 4.470 0.001 0.000 0.228 133 S C 1.712 176.312 174.600 0.000 0.000 1.014 133 S CA 0.620 58.821 58.200 0.002 0.000 0.950 133 S CB -0.071 63.132 63.200 0.005 0.000 0.784 133 S HN 0.481 nan 8.310 nan 0.000 0.504 134 G N 0.196 108.997 108.800 0.000 0.000 2.153 134 G HA2 -0.249 3.711 3.960 0.001 0.000 0.252 134 G HA3 -0.249 3.711 3.960 0.001 0.000 0.252 134 G C 0.555 175.453 174.900 -0.002 0.000 0.994 134 G CA 0.691 45.790 45.100 -0.001 0.000 0.698 134 G HN 0.574 nan 8.290 nan 0.000 0.521 135 T N -0.007 114.546 114.554 -0.002 0.000 3.022 135 T HA 0.364 4.715 4.350 0.001 0.000 0.250 135 T C 1.058 175.754 174.700 -0.006 0.000 1.060 135 T CA 0.208 62.306 62.100 -0.003 0.000 1.013 135 T CB 0.239 69.107 68.868 -0.001 0.000 0.982 135 T HN 0.373 nan 8.240 nan 0.000 0.508 136 L N 3.477 124.695 121.223 -0.009 0.000 2.307 136 L HA 0.439 4.779 4.340 0.001 0.000 0.282 136 L C -1.967 174.893 176.870 -0.017 0.000 1.051 136 L CA -2.252 52.579 54.840 -0.015 0.000 0.804 136 L CB 0.388 42.435 42.059 -0.021 0.000 1.197 136 L HN -0.049 nan 8.230 nan 0.000 0.431 137 P HA 0.042 nan 4.420 nan 0.000 0.272 137 P C 0.228 177.515 177.300 -0.022 0.000 1.230 137 P CA -0.530 62.559 63.100 -0.018 0.000 0.788 137 P CB 1.099 32.789 31.700 -0.018 0.000 0.949 138 K N 1.502 121.890 120.400 -0.019 0.000 2.059 138 K HA -0.240 4.080 4.320 0.001 0.000 0.212 138 K C 1.564 178.148 176.600 -0.027 0.000 1.050 138 K CA 2.394 58.668 56.287 -0.021 0.000 0.927 138 K CB -0.932 31.558 32.500 -0.017 0.000 0.714 138 K HN 0.575 nan 8.250 nan 0.000 0.447 139 D N 0.479 120.862 120.400 -0.027 0.000 2.103 139 D HA -0.179 4.462 4.640 0.001 0.000 0.190 139 D C 1.567 177.841 176.300 -0.043 0.000 0.997 139 D CA 1.994 55.975 54.000 -0.032 0.000 0.833 139 D CB -0.007 40.776 40.800 -0.028 0.000 0.961 139 D HN 0.388 nan 8.370 nan 0.000 0.447 140 E N -0.736 119.437 120.200 -0.045 0.000 2.204 140 E HA -0.114 4.236 4.350 0.001 0.000 0.194 140 E C 2.118 178.675 176.600 -0.072 0.000 0.989 140 E CA 0.275 56.639 56.400 -0.061 0.000 0.824 140 E CB -0.103 29.565 29.700 -0.053 0.000 0.756 140 E HN 0.291 nan 8.360 nan 0.000 0.477 141 L N 1.784 122.974 121.223 -0.055 0.000 2.083 141 L HA -0.173 4.168 4.340 0.001 0.000 0.209 141 L C 2.256 179.089 176.870 -0.062 0.000 1.083 141 L CA 1.770 56.578 54.840 -0.054 0.000 0.752 141 L CB -0.195 41.843 42.059 -0.035 0.000 0.899 141 L HN -0.096 nan 8.230 nan 0.000 0.433 142 K N -0.889 119.478 120.400 -0.055 0.000 2.057 142 K HA -0.171 4.150 4.320 0.001 0.000 0.206 142 K C 1.817 178.373 176.600 -0.073 0.000 1.050 142 K CA 1.433 57.688 56.287 -0.053 0.000 0.935 142 K CB 0.029 32.504 32.500 -0.042 0.000 0.715 142 K HN 0.298 nan 8.250 nan 0.000 0.439 143 E N 0.947 121.094 120.200 -0.090 0.000 2.106 143 E HA -0.173 4.178 4.350 0.001 0.000 0.192 143 E C 1.943 178.436 176.600 -0.178 0.000 0.984 143 E CA 0.583 56.912 56.400 -0.118 0.000 0.806 143 E CB -0.388 29.242 29.700 -0.116 0.000 0.750 143 E HN 0.234 nan 8.360 nan 0.000 0.458 144 L N 1.494 122.600 121.223 -0.195 0.000 2.093 144 L HA -0.113 4.228 4.340 0.001 0.000 0.208 144 L C 1.905 178.647 176.870 -0.213 0.000 1.085 144 L CA 1.748 56.415 54.840 -0.288 0.000 0.755 144 L CB -0.271 41.650 42.059 -0.231 0.000 0.904 144 L HN -0.056 nan 8.230 nan 0.000 0.435 145 K N -0.984 119.346 120.400 -0.116 0.000 2.057 145 K HA -0.253 4.067 4.320 0.001 0.000 0.207 145 K C 2.090 178.655 176.600 -0.059 0.000 1.049 145 K CA 1.596 57.846 56.287 -0.062 0.000 0.931 145 K CB -0.201 32.274 32.500 -0.040 0.000 0.714 145 K HN 0.323 nan 8.250 nan 0.000 0.440 146 Q N 1.835 121.588 119.800 -0.079 0.000 2.096 146 Q HA -0.169 4.171 4.340 0.001 0.000 0.204 146 Q C 1.544 177.501 176.000 -0.072 0.000 0.982 146 Q CA 1.853 57.619 55.803 -0.062 0.000 0.850 146 Q CB 0.042 28.739 28.738 -0.069 0.000 0.901 146 Q HN 0.156 nan 8.270 nan 0.000 0.422 147 K N -0.751 119.547 120.400 -0.171 0.000 2.057 147 K HA -0.087 4.233 4.320 0.001 0.000 0.207 147 K C 2.049 178.631 176.600 -0.030 0.000 1.049 147 K CA 1.394 57.540 56.287 -0.235 0.000 0.931 147 K CB -0.119 31.964 32.500 -0.694 0.000 0.714 147 K HN 0.074 nan 8.250 nan 0.000 0.440 148 V N 1.541 121.454 119.914 -0.001 0.000 2.295 148 V HA -0.267 3.854 4.120 0.001 0.000 0.246 148 V C 2.583 178.771 176.094 0.158 0.000 1.049 148 V CA 2.404 64.826 62.300 0.203 0.000 1.024 148 V CB -0.869 31.039 31.823 0.143 0.000 0.648 148 V HN 0.573 nan 8.190 nan 0.000 0.447 149 T N -2.771 111.833 114.554 0.084 0.000 2.821 149 T HA -0.168 4.182 4.350 0.001 0.000 0.267 149 T C 1.994 176.765 174.700 0.118 0.000 1.046 149 T CA 1.690 63.838 62.100 0.081 0.000 1.139 149 T CB -0.475 68.419 68.868 0.045 0.000 0.871 149 T HN 0.367 nan 8.240 nan 0.000 0.454 150 S N 1.496 117.263 115.700 0.112 0.000 2.368 150 S HA -0.051 4.420 4.470 0.001 0.000 0.225 150 S C 2.048 176.784 174.600 0.227 0.000 1.030 150 S CA 1.516 59.797 58.200 0.133 0.000 0.999 150 S CB -0.361 62.888 63.200 0.082 0.000 0.844 150 S HN 0.527 nan 8.310 nan 0.000 0.459 151 K N 1.548 122.118 120.400 0.283 0.000 2.025 151 K HA 0.081 4.402 4.320 0.001 0.000 0.207 151 K C 1.792 178.672 176.600 0.467 0.000 1.049 151 K CA 1.177 57.703 56.287 0.398 0.000 0.933 151 K CB -0.543 32.242 32.500 0.476 0.000 0.714 151 K HN 0.321 nan 8.250 nan 0.000 0.438 152 I N 1.064 121.840 120.570 0.342 0.000 2.127 152 I HA -0.325 3.846 4.170 0.001 0.000 0.241 152 I C 1.637 177.963 176.117 0.349 0.000 1.075 152 I CA 1.660 63.139 61.300 0.299 0.000 1.334 152 I CB -0.389 37.662 38.000 0.086 0.000 1.040 152 I HN 0.249 nan 8.210 nan 0.000 0.405 153 D N -0.171 120.375 120.400 0.243 0.000 2.144 153 D HA -0.227 4.413 4.640 0.001 0.000 0.199 153 D C 1.913 178.342 176.300 0.214 0.000 0.984 153 D CA 1.340 55.458 54.000 0.198 0.000 0.834 153 D CB -0.357 40.531 40.800 0.146 0.000 0.955 153 D HN 0.384 nan 8.370 nan 0.000 0.465 154 Y N 1.646 122.026 120.300 0.133 0.000 2.163 154 Y HA -0.065 4.486 4.550 0.001 0.000 0.288 154 Y C 2.361 178.283 175.900 0.035 0.000 1.136 154 Y CA 1.962 60.106 58.100 0.074 0.000 1.147 154 Y CB -0.640 37.857 38.460 0.062 0.000 0.987 154 Y HN -0.061 nan 8.280 nan 0.000 0.509 155 G N 0.533 109.311 108.800 -0.037 0.000 2.446 155 G HA2 -0.338 3.622 3.960 0.001 0.000 0.217 155 G HA3 -0.338 3.622 3.960 0.001 0.000 0.217 155 G C 1.567 176.313 174.900 -0.257 0.000 1.168 155 G CA 1.136 45.979 45.100 -0.428 0.000 0.771 155 G HN 0.401 nan 8.290 nan 0.000 0.551 156 N N 0.527 119.341 118.700 0.190 0.000 2.149 156 N HA -0.086 4.655 4.740 0.001 0.000 0.188 156 N C 2.074 177.582 175.510 -0.002 0.000 1.019 156 N CA 0.890 54.049 53.050 0.182 0.000 0.857 156 N CB -0.256 38.369 38.487 0.230 0.000 0.997 156 N HN 0.192 nan 8.380 nan 0.000 0.426 157 K N 1.874 122.239 120.400 -0.058 0.000 2.026 157 K HA -0.073 4.248 4.320 0.001 0.000 0.208 157 K C 1.994 178.492 176.600 -0.171 0.000 1.048 157 K CA 0.859 57.093 56.287 -0.088 0.000 0.929 157 K CB -0.329 32.133 32.500 -0.062 0.000 0.713 157 K HN 0.406 nan 8.250 nan 0.000 0.439 158 I N -1.647 118.716 120.570 -0.345 0.000 2.761 158 I HA -0.070 4.101 4.170 0.001 0.000 0.261 158 I C 1.477 177.452 176.117 -0.237 0.000 1.198 158 I CA 0.771 61.877 61.300 -0.325 0.000 1.482 158 I CB -0.133 37.570 38.000 -0.496 0.000 1.100 158 I HN -0.089 nan 8.210 nan 0.000 0.445 159 L N 1.347 122.425 121.223 -0.242 0.000 2.653 159 L HA 0.248 4.589 4.340 0.001 0.000 0.231 159 L C 0.087 176.917 176.870 -0.066 0.000 1.153 159 L CA 0.051 54.791 54.840 -0.167 0.000 0.933 159 L CB -0.670 41.246 42.059 -0.239 0.000 1.175 159 L HN 0.305 nan 8.230 nan 0.000 0.473 160 E N 0.936 121.100 120.200 -0.060 0.000 2.228 160 E HA -0.220 4.131 4.350 0.001 0.000 0.213 160 E C 0.055 176.665 176.600 0.016 0.000 1.282 160 E CA 0.148 56.537 56.400 -0.018 0.000 0.707 160 E CB -1.320 28.371 29.700 -0.014 0.000 1.150 160 E HN 0.498 nan 8.360 nan 0.000 0.362 161 L N 0.779 122.025 121.223 0.038 0.000 3.108 161 L HA 0.254 4.594 4.340 0.001 0.000 0.251 161 L C 0.372 177.282 176.870 0.066 0.000 1.315 161 L CA -0.456 54.428 54.840 0.074 0.000 1.048 161 L CB -0.094 42.050 42.059 0.141 0.000 1.432 161 L HN 0.318 nan 8.230 nan 0.000 0.543 162 D N 0.000 120.426 120.400 0.044 0.000 6.856 162 D HA 0.000 4.640 4.640 0.001 0.000 0.175 162 D CA 0.000 54.023 54.000 0.039 0.000 0.868 162 D CB 0.000 40.824 40.800 0.040 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683