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 3jqm_1_E DATA FIRST_RESID 7 DATA SEQUENCE QDGRPRMVDV TEKPETFRTA TAEAFVELTE EALSALEKGG VGKGDPLVVA DATA SEQUENCE QLAGILAAKK TADLIPLCHP LPLTGVEVRV ELLKAEKRVR IEATVKTKAE DATA SEQUENCE TGVEMEAMTA CAVAALTVYD MLKAASKGLV ISQVRLLHKA GGKSGEWRR 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.997 176.000 -0.004 0.000 1.003 7 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 7 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 8 D N -0.171 120.227 120.400 -0.005 0.000 2.403 8 D HA 0.341 4.981 4.640 0.000 0.000 0.278 8 D C 0.665 176.962 176.300 -0.005 0.000 1.230 8 D CA 0.125 54.123 54.000 -0.004 0.000 1.062 8 D CB 0.383 41.181 40.800 -0.005 0.000 1.119 8 D HN 0.407 nan 8.370 nan 0.000 0.557 9 G N -0.245 108.552 108.800 -0.005 0.000 2.807 9 G HA2 0.437 4.397 3.960 0.000 0.000 0.316 9 G HA3 0.437 4.397 3.960 0.000 0.000 0.316 9 G C -0.217 174.679 174.900 -0.007 0.000 0.900 9 G CA -0.443 44.653 45.100 -0.006 0.000 1.499 9 G HN 0.309 nan 8.290 nan 0.000 0.484 10 R N 1.725 122.220 120.500 -0.008 0.000 2.867 10 R HA 0.636 4.976 4.340 0.000 0.000 0.268 10 R C -2.915 173.377 176.300 -0.012 0.000 1.014 10 R CA -1.904 54.191 56.100 -0.010 0.000 0.946 10 R CB 0.311 30.605 30.300 -0.010 0.000 1.208 10 R HN 0.029 nan 8.270 nan 0.000 0.477 11 P HA -0.033 nan 4.420 nan 0.000 0.261 11 P C -1.043 176.243 177.300 -0.023 0.000 1.173 11 P CA 0.341 63.430 63.100 -0.019 0.000 0.760 11 P CB 0.368 32.056 31.700 -0.020 0.000 0.783 12 R N 1.934 122.418 120.500 -0.028 0.000 2.664 12 R HA 0.474 4.814 4.340 0.000 0.000 0.260 12 R C -1.405 174.865 176.300 -0.050 0.000 1.062 12 R CA -0.950 55.129 56.100 -0.034 0.000 0.902 12 R CB 0.922 31.209 30.300 -0.022 0.000 1.258 12 R HN 0.339 nan 8.270 nan 0.000 0.465 13 M N 3.917 123.469 119.600 -0.079 0.000 2.094 13 M HA 0.195 4.675 4.480 0.000 0.000 0.348 13 M C -0.665 175.595 176.300 -0.066 0.000 1.267 13 M CA -0.779 54.431 55.300 -0.150 0.000 1.125 13 M CB 1.148 33.589 32.600 -0.265 0.000 1.527 13 M HN 0.544 nan 8.290 nan 0.000 0.447 14 V N 4.414 124.343 119.914 0.025 0.000 2.726 14 V HA -0.157 3.963 4.120 0.000 0.000 0.304 14 V C 0.374 176.559 176.094 0.150 0.000 1.115 14 V CA 0.592 62.946 62.300 0.090 0.000 1.264 14 V CB -0.103 31.791 31.823 0.117 0.000 0.867 14 V HN 0.770 nan 8.190 nan 0.000 0.498 15 D N 4.612 125.061 120.400 0.081 0.000 2.338 15 D HA 0.220 4.860 4.640 0.000 0.000 0.255 15 D C 0.464 176.800 176.300 0.061 0.000 1.237 15 D CA -0.157 53.887 54.000 0.074 0.000 0.883 15 D CB 1.146 41.966 40.800 0.033 0.000 1.087 15 D HN 0.416 nan 8.370 nan 0.000 0.485 16 V N 1.404 121.360 119.914 0.070 0.000 3.006 16 V HA 0.200 4.321 4.120 0.000 0.000 0.357 16 V C 1.295 177.385 176.094 -0.007 0.000 1.377 16 V CA -0.190 62.109 62.300 -0.001 0.000 1.198 16 V CB -0.137 31.634 31.823 -0.088 0.000 1.216 16 V HN 0.431 nan 8.190 nan 0.000 0.520 17 T N 0.879 115.440 114.554 0.010 0.000 2.746 17 T HA -0.138 4.212 4.350 0.000 0.000 0.267 17 T C 1.452 176.145 174.700 -0.011 0.000 1.039 17 T CA 2.310 64.411 62.100 0.003 0.000 1.142 17 T CB -0.137 68.736 68.868 0.007 0.000 0.866 17 T HN 0.707 nan 8.240 nan 0.000 0.444 18 E N 0.443 120.636 120.200 -0.012 0.000 2.489 18 E HA 0.091 4.441 4.350 0.000 0.000 0.193 18 E C 0.189 176.773 176.600 -0.026 0.000 1.057 18 E CA 0.090 56.480 56.400 -0.017 0.000 0.866 18 E CB 0.242 29.934 29.700 -0.013 0.000 0.916 18 E HN 0.448 nan 8.360 nan 0.000 0.500 19 K N 2.588 122.968 120.400 -0.034 0.000 2.218 19 K HA 0.170 4.490 4.320 0.000 0.000 0.276 19 K C -2.207 174.361 176.600 -0.054 0.000 1.022 19 K CA -1.682 54.577 56.287 -0.045 0.000 0.946 19 K CB 0.561 33.026 32.500 -0.058 0.000 1.000 19 K HN -0.053 nan 8.250 nan 0.000 0.468 20 P HA -0.004 nan 4.420 nan 0.000 0.273 20 P C -0.962 176.281 177.300 -0.095 0.000 1.250 20 P CA -0.177 62.879 63.100 -0.074 0.000 0.793 20 P CB 0.573 32.228 31.700 -0.075 0.000 1.011 21 E N 0.025 120.157 120.200 -0.115 0.000 1.986 21 E HA 0.226 4.576 4.350 0.000 0.000 0.264 21 E C -0.342 176.115 176.600 -0.239 0.000 1.023 21 E CA -0.369 55.946 56.400 -0.141 0.000 0.834 21 E CB 0.068 29.697 29.700 -0.118 0.000 1.111 21 E HN 0.325 nan 8.360 nan 0.000 0.417 22 T N 2.526 116.943 114.554 -0.228 0.000 2.945 22 T HA 0.398 4.748 4.350 0.000 0.000 0.286 22 T C -0.384 174.164 174.700 -0.253 0.000 1.025 22 T CA -0.708 61.197 62.100 -0.324 0.000 1.039 22 T CB 0.397 69.162 68.868 -0.172 0.000 1.068 22 T HN 0.172 nan 8.240 nan 0.000 0.497 23 F N 3.674 123.616 119.950 -0.013 0.000 2.543 23 F HA 0.456 4.983 4.527 0.000 0.000 0.375 23 F C 1.335 177.124 175.800 -0.019 0.000 1.075 23 F CA -0.459 57.533 58.000 -0.013 0.000 1.225 23 F CB 0.276 39.273 39.000 -0.005 0.000 1.099 23 F HN 0.232 nan 8.300 nan 0.000 0.561 24 R N 1.163 121.753 120.500 0.150 0.000 2.803 24 R HA 0.743 5.083 4.340 0.000 0.000 0.276 24 R C -0.313 176.010 176.300 0.038 0.000 0.978 24 R CA -0.822 55.313 56.100 0.058 0.000 0.939 24 R CB 2.006 32.312 30.300 0.009 0.000 1.179 24 R HN 0.659 nan 8.270 nan 0.000 0.472 25 T N -1.013 113.535 114.554 -0.010 0.000 2.821 25 T HA 0.774 5.124 4.350 0.000 0.000 0.306 25 T C -1.909 172.742 174.700 -0.081 0.000 1.313 25 T CA -0.383 61.700 62.100 -0.029 0.000 1.012 25 T CB 1.689 70.546 68.868 -0.018 0.000 1.298 25 T HN 0.704 nan 8.240 nan 0.000 0.502 26 A N 1.738 124.527 122.820 -0.053 0.000 2.582 26 A HA 0.686 5.006 4.320 0.000 0.000 0.297 26 A C -0.827 176.765 177.584 0.012 0.000 1.059 26 A CA -0.637 51.371 52.037 -0.049 0.000 0.705 26 A CB 1.676 20.650 19.000 -0.044 0.000 1.279 26 A HN 0.780 nan 8.150 nan 0.000 0.404 27 T N 1.045 115.637 114.554 0.064 0.000 2.848 27 T HA 0.798 5.148 4.350 0.000 0.000 0.285 27 T C -0.065 174.692 174.700 0.095 0.000 0.995 27 T CA 0.343 62.496 62.100 0.089 0.000 0.970 27 T CB 1.590 70.543 68.868 0.142 0.000 0.976 27 T HN 1.765 nan 8.240 nan 0.000 0.441 28 A N 2.657 125.507 122.820 0.051 0.000 2.486 28 A HA 0.986 5.306 4.320 0.000 0.000 0.289 28 A C -1.055 176.525 177.584 -0.007 0.000 1.176 28 A CA -0.862 51.198 52.037 0.039 0.000 0.757 28 A CB 1.689 20.700 19.000 0.017 0.000 1.337 28 A HN 0.881 nan 8.150 nan 0.000 0.423 29 E N -0.773 119.406 120.200 -0.036 0.000 2.392 29 E HA 0.708 5.058 4.350 0.000 0.000 0.279 29 E C -1.132 175.352 176.600 -0.193 0.000 0.964 29 E CA -0.708 55.600 56.400 -0.154 0.000 0.777 29 E CB 1.886 31.465 29.700 -0.201 0.000 1.249 29 E HN 1.534 nan 8.360 nan 0.000 0.449 30 A N 1.931 124.544 122.820 -0.346 0.000 2.539 30 A HA 0.774 5.094 4.320 0.000 0.000 0.296 30 A C -1.805 175.512 177.584 -0.445 0.000 1.073 30 A CA -0.745 51.148 52.037 -0.240 0.000 0.700 30 A CB 0.986 19.931 19.000 -0.091 0.000 1.296 30 A HN 0.459 nan 8.150 nan 0.000 0.405 31 F N 0.098 120.063 119.950 0.024 0.000 2.577 31 F HA 0.667 5.194 4.527 0.000 0.000 0.318 31 F C -0.108 175.709 175.800 0.027 0.000 1.065 31 F CA -0.802 57.214 58.000 0.025 0.000 0.929 31 F CB 2.603 41.617 39.000 0.023 0.000 1.237 31 F HN 0.299 nan 8.300 nan 0.000 0.468 32 V N 1.968 122.021 119.914 0.232 0.000 2.443 32 V HA 0.305 4.425 4.120 0.000 0.000 0.293 32 V C -0.701 175.477 176.094 0.140 0.000 1.021 32 V CA -0.943 61.450 62.300 0.155 0.000 0.848 32 V CB 1.487 33.383 31.823 0.123 0.000 0.998 32 V HN 0.567 nan 8.190 nan 0.000 0.424 33 E N 5.477 125.744 120.200 0.112 0.000 2.257 33 E HA 0.413 4.763 4.350 0.000 0.000 0.278 33 E C -0.562 176.084 176.600 0.077 0.000 1.049 33 E CA -0.090 56.357 56.400 0.078 0.000 0.876 33 E CB 1.610 31.343 29.700 0.054 0.000 1.035 33 E HN 0.489 nan 8.360 nan 0.000 0.419 34 L N 1.764 123.025 121.223 0.063 0.000 2.387 34 L HA 0.445 4.785 4.340 0.000 0.000 0.266 34 L C 0.986 177.880 176.870 0.040 0.000 1.059 34 L CA -0.742 54.131 54.840 0.054 0.000 0.801 34 L CB 1.163 43.250 42.059 0.046 0.000 1.223 34 L HN 0.495 nan 8.230 nan 0.000 0.456 35 T N -4.079 110.495 114.554 0.033 0.000 2.949 35 T HA 0.301 4.651 4.350 0.000 0.000 0.287 35 T C 0.704 175.415 174.700 0.017 0.000 1.034 35 T CA -0.828 61.286 62.100 0.024 0.000 1.018 35 T CB 1.880 70.763 68.868 0.024 0.000 1.135 35 T HN 0.442 nan 8.240 nan 0.000 0.532 36 E N 0.756 120.963 120.200 0.013 0.000 2.033 36 E HA -0.182 4.168 4.350 0.000 0.000 0.199 36 E C 2.033 178.637 176.600 0.006 0.000 1.011 36 E CA 1.542 57.948 56.400 0.009 0.000 0.815 36 E CB -0.278 29.427 29.700 0.007 0.000 0.755 36 E HN 0.714 nan 8.360 nan 0.000 0.451 37 E N 0.434 120.637 120.200 0.004 0.000 2.049 37 E HA -0.220 4.130 4.350 0.000 0.000 0.198 37 E C 2.031 178.630 176.600 -0.003 0.000 1.007 37 E CA 1.229 57.629 56.400 -0.001 0.000 0.809 37 E CB -0.269 29.429 29.700 -0.003 0.000 0.749 37 E HN 0.228 nan 8.360 nan 0.000 0.450 38 A N 1.469 124.289 122.820 -0.001 0.000 1.873 38 A HA -0.216 4.104 4.320 0.000 0.000 0.218 38 A C 2.293 179.878 177.584 0.003 0.000 1.193 38 A CA 1.762 53.797 52.037 -0.003 0.000 0.629 38 A CB -0.855 18.150 19.000 0.009 0.000 0.826 38 A HN 0.259 nan 8.150 nan 0.000 0.447 39 L N -0.103 121.126 121.223 0.010 0.000 2.042 39 L HA -0.134 4.206 4.340 0.000 0.000 0.210 39 L C 2.616 179.490 176.870 0.007 0.000 1.076 39 L CA 2.690 57.538 54.840 0.012 0.000 0.749 39 L CB -0.775 41.292 42.059 0.015 0.000 0.893 39 L HN 0.390 nan 8.230 nan 0.000 0.432 40 S N -0.817 114.886 115.700 0.004 0.000 2.359 40 S HA -0.228 4.242 4.470 0.000 0.000 0.224 40 S C 2.147 176.746 174.600 -0.001 0.000 1.035 40 S CA 1.485 59.686 58.200 0.002 0.000 1.018 40 S CB -0.555 62.645 63.200 0.000 0.000 0.876 40 S HN 0.682 nan 8.310 nan 0.000 0.448 41 A N 1.529 124.347 122.820 -0.004 0.000 1.877 41 A HA 0.035 4.355 4.320 0.000 0.000 0.216 41 A C 2.307 179.888 177.584 -0.005 0.000 1.186 41 A CA 1.527 53.559 52.037 -0.007 0.000 0.620 41 A CB -1.065 17.926 19.000 -0.014 0.000 0.822 41 A HN 0.591 nan 8.150 nan 0.000 0.443 42 L N -0.303 120.919 121.223 -0.002 0.000 2.013 42 L HA -0.261 4.079 4.340 0.000 0.000 0.212 42 L C 2.484 179.356 176.870 0.003 0.000 1.073 42 L CA 2.200 57.041 54.840 0.002 0.000 0.753 42 L CB -0.388 41.675 42.059 0.008 0.000 0.890 42 L HN 0.542 nan 8.230 nan 0.000 0.432 43 E N -0.667 119.536 120.200 0.004 0.000 2.347 43 E HA -0.199 4.151 4.350 0.000 0.000 0.196 43 E C 1.632 178.234 176.600 0.002 0.000 1.008 43 E CA 0.654 57.057 56.400 0.005 0.000 0.852 43 E CB 0.102 29.805 29.700 0.006 0.000 0.783 43 E HN 0.468 nan 8.360 nan 0.000 0.505 44 K N -0.460 119.940 120.400 0.000 0.000 2.404 44 K HA 0.095 4.415 4.320 0.000 0.000 0.194 44 K C 0.756 177.355 176.600 -0.002 0.000 1.023 44 K CA 0.433 56.719 56.287 -0.001 0.000 1.094 44 K CB 0.911 33.409 32.500 -0.002 0.000 0.841 44 K HN 0.207 nan 8.250 nan 0.000 0.523 45 G N 0.629 109.428 108.800 -0.002 0.000 2.134 45 G HA2 -0.118 3.842 3.960 0.000 0.000 0.209 45 G HA3 -0.118 3.842 3.960 0.000 0.000 0.209 45 G C 0.342 175.239 174.900 -0.005 0.000 0.993 45 G CA -0.223 44.876 45.100 -0.002 0.000 0.669 45 G HN 0.659 nan 8.290 nan 0.000 0.519 46 G N -2.368 106.428 108.800 -0.007 0.000 2.566 46 G HA2 0.260 4.220 3.960 0.000 0.000 0.599 46 G HA3 0.260 4.220 3.960 0.000 0.000 0.599 46 G C 0.673 175.564 174.900 -0.015 0.000 1.292 46 G CA 0.819 45.912 45.100 -0.012 0.000 0.922 46 G HN 1.802 nan 8.290 nan 0.000 0.514 47 V N -2.330 117.571 119.914 -0.022 0.000 3.421 47 V HA 0.633 4.754 4.120 0.000 0.000 0.316 47 V C 1.667 177.750 176.094 -0.019 0.000 1.347 47 V CA 1.504 63.790 62.300 -0.023 0.000 1.183 47 V CB -0.255 31.548 31.823 -0.033 0.000 1.092 47 V HN 2.995 nan 8.190 nan 0.000 0.433 48 G N 0.943 109.734 108.800 -0.015 0.000 2.229 48 G HA2 -0.211 3.749 3.960 0.000 0.000 0.189 48 G HA3 -0.211 3.749 3.960 0.000 0.000 0.189 48 G C 0.660 175.553 174.900 -0.011 0.000 1.000 48 G CA 0.202 45.295 45.100 -0.012 0.000 0.663 48 G HN 0.511 nan 8.290 nan 0.000 0.493 49 K N 0.400 120.792 120.400 -0.014 0.000 2.379 49 K HA 0.504 4.824 4.320 0.000 0.000 0.194 49 K C 1.209 177.804 176.600 -0.008 0.000 1.031 49 K CA 0.739 57.019 56.287 -0.012 0.000 1.037 49 K CB 0.730 33.221 32.500 -0.015 0.000 0.824 49 K HN 1.273 nan 8.250 nan 0.000 0.516 50 G N 1.574 110.369 108.800 -0.008 0.000 2.343 50 G HA2 -0.169 3.791 3.960 0.000 0.000 0.465 50 G HA3 -0.169 3.791 3.960 0.000 0.000 0.465 50 G C -1.969 172.928 174.900 -0.005 0.000 1.282 50 G CA -1.019 44.078 45.100 -0.005 0.000 0.996 50 G HN 0.130 nan 8.290 nan 0.000 0.521 51 D N 0.684 121.083 120.400 -0.002 0.000 2.346 51 D HA 0.508 5.148 4.640 0.000 0.000 0.260 51 D C -0.622 175.679 176.300 0.000 0.000 1.252 51 D CA -1.480 52.520 54.000 -0.001 0.000 0.895 51 D CB 1.379 42.179 40.800 0.001 0.000 1.097 51 D HN 0.042 nan 8.370 nan 0.000 0.489 52 P HA -0.191 nan 4.420 nan 0.000 0.216 52 P C 1.347 178.652 177.300 0.008 0.000 1.154 52 P CA 1.152 64.254 63.100 0.003 0.000 0.865 52 P CB 0.152 31.854 31.700 0.003 0.000 0.789 53 L N -1.771 119.457 121.223 0.008 0.000 2.109 53 L HA -0.095 4.245 4.340 0.000 0.000 0.207 53 L C 2.374 179.247 176.870 0.005 0.000 1.086 53 L CA 1.170 56.015 54.840 0.008 0.000 0.760 53 L CB -1.184 40.880 42.059 0.008 0.000 0.910 53 L HN -0.118 nan 8.230 nan 0.000 0.437 54 V N -0.198 119.719 119.914 0.004 0.000 2.358 54 V HA -0.206 3.914 4.120 0.000 0.000 0.246 54 V C 2.455 178.550 176.094 0.003 0.000 1.047 54 V CA 1.395 63.697 62.300 0.003 0.000 1.035 54 V CB 0.005 31.829 31.823 0.002 0.000 0.658 54 V HN 0.194 nan 8.190 nan 0.000 0.452 55 V N 0.182 120.098 119.914 0.004 0.000 2.379 55 V HA -0.147 3.973 4.120 0.000 0.000 0.245 55 V C 2.650 178.748 176.094 0.007 0.000 1.044 55 V CA 1.713 64.016 62.300 0.005 0.000 1.036 55 V CB -1.090 30.735 31.823 0.005 0.000 0.664 55 V HN 0.532 nan 8.190 nan 0.000 0.453 56 A N -0.599 122.226 122.820 0.009 0.000 1.972 56 A HA -0.247 4.073 4.320 0.000 0.000 0.219 56 A C 2.259 179.846 177.584 0.005 0.000 1.169 56 A CA 1.762 53.806 52.037 0.011 0.000 0.635 56 A CB -0.489 18.521 19.000 0.015 0.000 0.810 56 A HN 0.497 nan 8.150 nan 0.000 0.446 57 Q N -0.572 119.229 119.800 0.002 0.000 2.084 57 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 57 Q C 1.990 177.990 176.000 -0.001 0.000 0.978 57 Q CA 1.702 57.504 55.803 -0.002 0.000 0.844 57 Q CB -0.280 28.457 28.738 -0.002 0.000 0.898 57 Q HN 0.536 nan 8.270 nan 0.000 0.426 58 L N 0.732 121.955 121.223 0.001 0.000 2.072 58 L HA -0.004 4.336 4.340 0.000 0.000 0.205 58 L C 2.315 179.187 176.870 0.003 0.000 1.079 58 L CA 1.894 56.735 54.840 0.002 0.000 0.752 58 L CB -0.788 41.272 42.059 0.002 0.000 0.906 58 L HN 0.190 nan 8.230 nan 0.000 0.436 59 A N -0.608 122.215 122.820 0.004 0.000 1.940 59 A HA -0.119 4.201 4.320 0.000 0.000 0.219 59 A C 2.322 179.909 177.584 0.004 0.000 1.176 59 A CA 1.593 53.633 52.037 0.006 0.000 0.631 59 A CB -1.517 17.489 19.000 0.010 0.000 0.814 59 A HN 0.508 nan 8.150 nan 0.000 0.446 60 G N -0.150 108.650 108.800 0.001 0.000 2.422 60 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 60 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 60 G C 1.519 176.418 174.900 -0.002 0.000 1.146 60 G CA 1.063 46.161 45.100 -0.002 0.000 0.769 60 G HN 0.485 nan 8.290 nan 0.000 0.547 61 I N 0.199 120.769 120.570 -0.001 0.000 2.163 61 I HA -0.101 4.069 4.170 0.000 0.000 0.240 61 I C 2.724 178.841 176.117 0.001 0.000 1.081 61 I CA 0.671 61.971 61.300 -0.000 0.000 1.353 61 I CB -0.265 37.735 38.000 0.000 0.000 1.054 61 I HN 0.123 nan 8.210 nan 0.000 0.407 62 L N 0.686 121.910 121.223 0.002 0.000 2.042 62 L HA -0.239 4.101 4.340 0.000 0.000 0.210 62 L C 2.855 179.726 176.870 0.003 0.000 1.076 62 L CA 1.443 56.285 54.840 0.003 0.000 0.749 62 L CB -0.726 41.335 42.059 0.004 0.000 0.893 62 L HN 0.257 nan 8.230 nan 0.000 0.432 63 A N -0.010 122.811 122.820 0.002 0.000 1.902 63 A HA -0.211 4.109 4.320 0.000 0.000 0.217 63 A C 2.559 180.143 177.584 0.001 0.000 1.181 63 A CA 1.753 53.791 52.037 0.001 0.000 0.623 63 A CB -0.804 18.196 19.000 0.001 0.000 0.818 63 A HN 0.410 nan 8.150 nan 0.000 0.443 64 A N -0.282 122.538 122.820 0.000 0.000 1.948 64 A HA -0.223 4.097 4.320 0.000 0.000 0.220 64 A C 2.077 179.663 177.584 0.003 0.000 1.177 64 A CA 1.960 53.998 52.037 0.001 0.000 0.636 64 A CB -0.425 18.576 19.000 0.001 0.000 0.815 64 A HN 0.562 nan 8.150 nan 0.000 0.449 65 K N -0.863 119.539 120.400 0.004 0.000 2.365 65 K HA 0.022 4.342 4.320 0.000 0.000 0.197 65 K C 1.201 177.804 176.600 0.004 0.000 1.042 65 K CA 0.889 57.179 56.287 0.005 0.000 0.987 65 K CB 0.050 32.553 32.500 0.005 0.000 0.779 65 K HN 0.415 nan 8.250 nan 0.000 0.484 66 K N -0.052 120.350 120.400 0.003 0.000 2.358 66 K HA 0.091 4.411 4.320 0.000 0.000 0.197 66 K C 1.393 177.994 176.600 0.001 0.000 1.025 66 K CA 0.119 56.407 56.287 0.002 0.000 1.104 66 K CB 0.570 33.071 32.500 0.002 0.000 0.855 66 K HN -0.026 nan 8.250 nan 0.000 0.531 67 T N 1.743 116.298 114.554 0.002 0.000 2.597 67 T HA -0.275 4.075 4.350 0.000 0.000 0.267 67 T C 2.018 176.718 174.700 0.001 0.000 1.053 67 T CA 1.995 64.095 62.100 0.001 0.000 1.165 67 T CB -0.307 68.562 68.868 0.003 0.000 0.863 67 T HN 0.372 nan 8.240 nan 0.000 0.427 68 A N 0.836 123.659 122.820 0.004 0.000 2.131 68 A HA -0.141 4.179 4.320 0.000 0.000 0.220 68 A C 1.969 179.549 177.584 -0.007 0.000 1.158 68 A CA 1.893 53.930 52.037 0.001 0.000 0.665 68 A CB -0.606 18.399 19.000 0.008 0.000 0.795 68 A HN 0.481 nan 8.150 nan 0.000 0.460 69 D N -1.229 119.168 120.400 -0.005 0.000 2.333 69 D HA 0.129 4.769 4.640 0.000 0.000 0.208 69 D C 1.669 177.964 176.300 -0.008 0.000 0.984 69 D CA 0.523 54.518 54.000 -0.007 0.000 0.873 69 D CB 0.108 40.905 40.800 -0.004 0.000 0.935 69 D HN 0.450 nan 8.370 nan 0.000 0.521 70 L N -0.261 120.958 121.223 -0.007 0.000 2.425 70 L HA 0.201 4.541 4.340 0.000 0.000 0.215 70 L C 0.104 176.967 176.870 -0.011 0.000 1.065 70 L CA 0.113 54.948 54.840 -0.008 0.000 0.842 70 L CB 0.569 42.625 42.059 -0.006 0.000 1.033 70 L HN -0.055 nan 8.230 nan 0.000 0.474 71 I N 0.942 121.505 120.570 -0.011 0.000 2.306 71 I HA 0.207 4.377 4.170 0.000 0.000 0.288 71 I C -1.458 174.647 176.117 -0.020 0.000 1.036 71 I CA -2.379 58.913 61.300 -0.013 0.000 1.221 71 I CB 0.470 38.465 38.000 -0.009 0.000 1.385 71 I HN -0.211 nan 8.210 nan 0.000 0.472 72 P HA -0.194 nan 4.420 nan 0.000 0.216 72 P C 1.357 178.628 177.300 -0.049 0.000 1.167 72 P CA 1.752 64.833 63.100 -0.032 0.000 0.933 72 P CB 0.236 31.919 31.700 -0.027 0.000 0.793 73 L N -2.505 118.689 121.223 -0.050 0.000 2.629 73 L HA 0.140 4.480 4.340 0.000 0.000 0.230 73 L C 0.993 177.803 176.870 -0.099 0.000 1.151 73 L CA -0.543 54.250 54.840 -0.079 0.000 0.924 73 L CB -0.610 41.415 42.059 -0.056 0.000 1.137 73 L HN 0.061 nan 8.230 nan 0.000 0.457 74 C N 0.522 119.789 119.300 -0.055 0.000 2.601 74 C HA 0.221 4.681 4.460 0.000 0.000 0.409 74 C C 0.746 175.713 174.990 -0.039 0.000 1.293 74 C CA -0.374 58.645 59.018 0.001 0.000 2.101 74 C CB -0.254 27.495 27.740 0.016 0.000 2.639 74 C HN 0.375 nan 8.230 nan 0.000 0.592 75 H N 4.101 123.161 119.070 -0.017 0.000 2.646 75 H HA 0.315 4.871 4.556 0.000 0.000 0.325 75 H C -2.126 173.195 175.328 -0.012 0.000 1.075 75 H CA -0.884 55.155 56.048 -0.015 0.000 1.421 75 H CB 0.175 29.927 29.762 -0.017 0.000 1.461 75 H HN 0.509 nan 8.280 nan 0.000 0.525 76 P HA 0.119 nan 4.420 nan 0.000 0.276 76 P C -0.747 176.587 177.300 0.057 0.000 1.253 76 P CA 0.099 63.228 63.100 0.048 0.000 0.766 76 P CB 0.497 32.211 31.700 0.023 0.000 0.845 77 L N 5.518 126.766 121.223 0.042 0.000 2.388 77 L HA 0.588 4.928 4.340 0.000 0.000 0.264 77 L C -2.131 174.752 176.870 0.022 0.000 0.998 77 L CA -2.245 52.614 54.840 0.031 0.000 0.817 77 L CB 2.223 44.297 42.059 0.026 0.000 1.338 77 L HN 0.225 nan 8.230 nan 0.000 0.414 78 P HA 0.338 nan 4.420 nan 0.000 0.280 78 P C -1.157 176.156 177.300 0.021 0.000 1.244 78 P CA -0.300 62.812 63.100 0.019 0.000 0.784 78 P CB 1.259 32.971 31.700 0.019 0.000 0.913 79 L N 2.476 123.710 121.223 0.018 0.000 2.325 79 L HA 0.320 4.660 4.340 0.000 0.000 0.279 79 L C 1.736 178.619 176.870 0.021 0.000 1.054 79 L CA -0.319 54.533 54.840 0.019 0.000 0.804 79 L CB 1.552 43.619 42.059 0.013 0.000 1.200 79 L HN 0.477 nan 8.230 nan 0.000 0.436 80 T N -2.434 112.134 114.554 0.025 0.000 3.014 80 T HA 0.326 4.676 4.350 0.000 0.000 0.250 80 T C 0.552 175.259 174.700 0.012 0.000 1.060 80 T CA 0.177 62.291 62.100 0.024 0.000 1.040 80 T CB 0.552 69.443 68.868 0.038 0.000 0.971 80 T HN 0.692 nan 8.240 nan 0.000 0.497 81 G N 0.132 108.938 108.800 0.010 0.000 2.732 81 G HA2 0.547 4.507 3.960 0.000 0.000 0.296 81 G HA3 0.547 4.507 3.960 0.000 0.000 0.296 81 G C -2.072 172.831 174.900 0.005 0.000 1.448 81 G CA -0.615 44.487 45.100 0.005 0.000 0.911 81 G HN 0.311 nan 8.290 nan 0.000 0.528 82 V N 1.307 121.223 119.914 0.003 0.000 2.697 82 V HA 0.570 4.690 4.120 0.000 0.000 0.300 82 V C -1.145 174.950 176.094 0.002 0.000 1.115 82 V CA -0.958 61.344 62.300 0.003 0.000 0.912 82 V CB 1.819 33.644 31.823 0.003 0.000 1.024 82 V HN 0.763 nan 8.190 nan 0.000 0.431 83 E N 2.889 123.090 120.200 0.002 0.000 2.288 83 E HA 0.818 5.168 4.350 0.000 0.000 0.268 83 E C -1.474 175.125 176.600 -0.002 0.000 0.885 83 E CA -0.656 55.745 56.400 0.001 0.000 0.767 83 E CB 3.187 32.889 29.700 0.003 0.000 1.220 83 E HN 0.410 nan 8.360 nan 0.000 0.427 84 V N 1.912 121.823 119.914 -0.005 0.000 2.711 84 V HA 0.396 4.516 4.120 0.000 0.000 0.304 84 V C -0.508 175.578 176.094 -0.013 0.000 1.097 84 V CA -0.899 61.395 62.300 -0.011 0.000 0.906 84 V CB 2.342 34.159 31.823 -0.010 0.000 1.015 84 V HN 0.588 nan 8.190 nan 0.000 0.427 85 R N 3.534 124.022 120.500 -0.020 0.000 2.494 85 R HA 0.835 5.175 4.340 0.000 0.000 0.305 85 R C -1.870 174.413 176.300 -0.028 0.000 0.959 85 R CA -0.403 55.685 56.100 -0.019 0.000 0.864 85 R CB 2.046 32.335 30.300 -0.018 0.000 1.159 85 R HN 0.471 nan 8.270 nan 0.000 0.446 86 V N 5.410 125.314 119.914 -0.017 0.000 2.385 86 V HA 0.256 4.376 4.120 0.000 0.000 0.277 86 V C -0.657 175.435 176.094 -0.004 0.000 1.012 86 V CA -0.684 61.606 62.300 -0.016 0.000 0.832 86 V CB 0.810 32.628 31.823 -0.009 0.000 1.028 86 V HN 0.947 nan 8.190 nan 0.000 0.436 87 E N 4.245 124.445 120.200 -0.000 0.000 2.235 87 E HA 0.771 5.121 4.350 0.000 0.000 0.265 87 E C -1.049 175.569 176.600 0.029 0.000 0.940 87 E CA -1.151 55.258 56.400 0.014 0.000 0.819 87 E CB 2.888 32.599 29.700 0.018 0.000 1.206 87 E HN 0.378 nan 8.360 nan 0.000 0.409 88 L N 2.194 123.436 121.223 0.032 0.000 2.272 88 L HA 0.304 4.644 4.340 0.000 0.000 0.289 88 L C -1.134 175.764 176.870 0.047 0.000 1.032 88 L CA -0.469 54.396 54.840 0.041 0.000 0.810 88 L CB 0.941 43.018 42.059 0.031 0.000 1.205 88 L HN 0.655 nan 8.230 nan 0.000 0.422 89 L N 5.917 127.178 121.223 0.065 0.000 2.512 89 L HA 0.242 4.582 4.340 0.000 0.000 0.247 89 L C 1.493 178.390 176.870 0.044 0.000 1.204 89 L CA -0.364 54.513 54.840 0.062 0.000 1.153 89 L CB -0.042 42.070 42.059 0.089 0.000 1.415 89 L HN 0.851 nan 8.230 nan 0.000 0.406 90 K N 1.959 122.379 120.400 0.034 0.000 2.090 90 K HA -0.325 3.995 4.320 0.000 0.000 0.218 90 K C 2.014 178.627 176.600 0.021 0.000 1.055 90 K CA 2.388 58.691 56.287 0.025 0.000 0.941 90 K CB 0.058 32.570 32.500 0.019 0.000 0.722 90 K HN 0.637 nan 8.250 nan 0.000 0.458 91 A N 0.673 123.504 122.820 0.019 0.000 1.902 91 A HA -0.171 4.149 4.320 0.000 0.000 0.217 91 A C 1.739 179.329 177.584 0.010 0.000 1.181 91 A CA 1.803 53.847 52.037 0.013 0.000 0.623 91 A CB -0.426 18.580 19.000 0.010 0.000 0.818 91 A HN 0.513 nan 8.150 nan 0.000 0.443 92 E N -0.578 119.630 120.200 0.013 0.000 2.482 92 E HA -0.017 4.333 4.350 0.000 0.000 0.196 92 E C -0.308 176.299 176.600 0.011 0.000 1.047 92 E CA 0.276 56.679 56.400 0.004 0.000 0.869 92 E CB -0.062 29.637 29.700 -0.002 0.000 0.836 92 E HN 0.522 nan 8.360 nan 0.000 0.520 93 K N 0.164 120.578 120.400 0.023 0.000 3.230 93 K HA -0.200 4.120 4.320 0.000 0.000 0.285 93 K C -0.193 176.434 176.600 0.045 0.000 1.196 93 K CA 0.561 56.865 56.287 0.029 0.000 0.838 93 K CB -1.145 31.367 32.500 0.020 0.000 1.262 93 K HN 0.102 nan 8.250 nan 0.000 0.492 94 R N -0.043 120.494 120.500 0.062 0.000 2.854 94 R HA 0.602 4.942 4.340 0.000 0.000 0.271 94 R C -0.524 175.850 176.300 0.123 0.000 0.996 94 R CA -0.922 55.242 56.100 0.107 0.000 0.961 94 R CB 2.197 32.577 30.300 0.133 0.000 1.182 94 R HN -0.099 nan 8.270 nan 0.000 0.479 95 V N 2.138 122.138 119.914 0.143 0.000 2.495 95 V HA 0.442 4.562 4.120 0.000 0.000 0.298 95 V C -0.303 175.863 176.094 0.120 0.000 1.031 95 V CA -0.738 61.624 62.300 0.104 0.000 0.871 95 V CB 1.644 33.510 31.823 0.072 0.000 0.988 95 V HN 0.610 nan 8.190 nan 0.000 0.432 96 R N 4.418 124.954 120.500 0.059 0.000 2.343 96 R HA 0.713 5.053 4.340 0.000 0.000 0.320 96 R C -1.620 174.586 176.300 -0.156 0.000 0.956 96 R CA -0.551 55.495 56.100 -0.091 0.000 0.836 96 R CB 1.173 31.473 30.300 -0.001 0.000 1.151 96 R HN 0.641 nan 8.270 nan 0.000 0.450 97 I N 2.823 123.238 120.570 -0.257 0.000 2.441 97 I HA 0.372 4.542 4.170 0.000 0.000 0.295 97 I C -0.336 175.656 176.117 -0.208 0.000 0.994 97 I CA -0.369 60.830 61.300 -0.168 0.000 1.144 97 I CB 1.927 39.860 38.000 -0.112 0.000 1.314 97 I HN 0.605 nan 8.210 nan 0.000 0.445 98 E N 4.964 125.091 120.200 -0.123 0.000 2.308 98 E HA 0.855 5.205 4.350 0.000 0.000 0.275 98 E C -1.956 174.616 176.600 -0.046 0.000 0.890 98 E CA -0.904 55.441 56.400 -0.092 0.000 0.754 98 E CB 2.147 31.804 29.700 -0.071 0.000 1.207 98 E HN 0.736 nan 8.360 nan 0.000 0.426 99 A N 2.560 125.363 122.820 -0.027 0.000 2.475 99 A HA 0.741 5.061 4.320 0.000 0.000 0.301 99 A C -1.086 176.502 177.584 0.006 0.000 1.059 99 A CA -0.586 51.444 52.037 -0.011 0.000 0.710 99 A CB 2.320 21.312 19.000 -0.014 0.000 1.288 99 A HN 0.470 nan 8.150 nan 0.000 0.408 100 T N 1.098 115.658 114.554 0.010 0.000 2.928 100 T HA 0.582 4.932 4.350 0.000 0.000 0.296 100 T C -0.879 173.828 174.700 0.012 0.000 1.000 100 T CA -0.297 61.815 62.100 0.020 0.000 0.989 100 T CB 1.326 70.213 68.868 0.032 0.000 1.005 100 T HN 0.623 nan 8.240 nan 0.000 0.442 101 V N 3.556 123.476 119.914 0.009 0.000 2.864 101 V HA 0.671 4.791 4.120 0.000 0.000 0.314 101 V C -0.328 175.770 176.094 0.007 0.000 1.073 101 V CA -0.930 61.373 62.300 0.006 0.000 0.956 101 V CB 2.269 34.093 31.823 0.002 0.000 1.023 101 V HN 0.742 nan 8.190 nan 0.000 0.435 102 K N 0.856 121.263 120.400 0.011 0.000 2.482 102 K HA 0.850 5.170 4.320 0.000 0.000 0.257 102 K C -0.899 175.718 176.600 0.029 0.000 0.969 102 K CA -0.653 55.645 56.287 0.019 0.000 0.842 102 K CB 2.448 34.956 32.500 0.013 0.000 1.359 102 K HN 0.774 nan 8.250 nan 0.000 0.441 103 T N 0.017 114.603 114.554 0.053 0.000 2.677 103 T HA 0.287 4.637 4.350 0.000 0.000 0.305 103 T C -1.979 172.790 174.700 0.114 0.000 1.569 103 T CA -0.738 61.400 62.100 0.063 0.000 0.984 103 T CB 1.336 70.224 68.868 0.033 0.000 1.629 103 T HN 0.465 nan 8.240 nan 0.000 0.494 104 K N 1.256 121.712 120.400 0.094 0.000 2.675 104 K HA 0.721 5.041 4.320 0.000 0.000 0.224 104 K C -1.146 175.457 176.600 0.005 0.000 1.003 104 K CA -0.439 55.901 56.287 0.087 0.000 1.034 104 K CB 0.762 33.348 32.500 0.144 0.000 1.218 104 K HN 0.790 nan 8.250 nan 0.000 0.507 105 A N 2.157 124.960 122.820 -0.028 0.000 2.515 105 A HA 0.375 4.695 4.320 0.000 0.000 0.299 105 A C -0.521 177.016 177.584 -0.079 0.000 1.179 105 A CA -0.611 51.397 52.037 -0.049 0.000 0.656 105 A CB 0.879 19.859 19.000 -0.034 0.000 1.306 105 A HN 0.489 nan 8.150 nan 0.000 0.459 106 E N 0.150 120.295 120.200 -0.092 0.000 2.481 106 E HA 0.135 4.485 4.350 0.000 0.000 0.195 106 E C 0.682 177.189 176.600 -0.154 0.000 1.047 106 E CA 1.130 57.462 56.400 -0.113 0.000 0.867 106 E CB 0.264 29.901 29.700 -0.104 0.000 0.858 106 E HN 0.654 nan 8.360 nan 0.000 0.513 107 T N -1.872 112.581 114.554 -0.169 0.000 2.908 107 T HA 0.665 5.015 4.350 0.000 0.000 0.290 107 T C 0.570 175.199 174.700 -0.118 0.000 1.034 107 T CA -0.542 61.433 62.100 -0.208 0.000 1.010 107 T CB 1.682 70.319 68.868 -0.384 0.000 1.068 107 T HN 0.024 nan 8.240 nan 0.000 0.481 108 G N 0.030 108.768 108.800 -0.104 0.000 2.653 108 G HA2 0.469 4.429 3.960 0.000 0.000 0.265 108 G HA3 0.469 4.429 3.960 0.000 0.000 0.265 108 G C 0.551 175.421 174.900 -0.051 0.000 1.237 108 G CA -0.125 44.932 45.100 -0.071 0.000 0.946 108 G HN 1.566 nan 8.290 nan 0.000 0.522 109 V N -2.601 117.287 119.914 -0.043 0.000 2.991 109 V HA 0.330 4.450 4.120 0.000 0.000 0.355 109 V C 0.919 176.993 176.094 -0.033 0.000 1.384 109 V CA -0.160 62.123 62.300 -0.028 0.000 1.171 109 V CB 0.096 31.910 31.823 -0.015 0.000 1.190 109 V HN 0.534 nan 8.190 nan 0.000 0.540 110 E N 0.604 120.774 120.200 -0.050 0.000 2.153 110 E HA -0.056 4.294 4.350 0.000 0.000 0.194 110 E C 1.927 178.503 176.600 -0.041 0.000 0.988 110 E CA 1.507 57.872 56.400 -0.059 0.000 0.811 110 E CB -0.215 29.424 29.700 -0.101 0.000 0.746 110 E HN 0.440 nan 8.360 nan 0.000 0.466 111 M N 0.190 119.771 119.600 -0.032 0.000 2.236 111 M HA -0.037 4.443 4.480 0.000 0.000 0.266 111 M C 1.705 177.998 176.300 -0.012 0.000 1.070 111 M CA 1.266 56.554 55.300 -0.020 0.000 1.137 111 M CB -0.597 31.997 32.600 -0.011 0.000 1.378 111 M HN -0.013 nan 8.290 nan 0.000 0.426 112 E N 0.719 120.913 120.200 -0.009 0.000 2.153 112 E HA -0.059 4.291 4.350 0.000 0.000 0.194 112 E C 2.083 178.679 176.600 -0.006 0.000 0.988 112 E CA 1.558 57.955 56.400 -0.005 0.000 0.811 112 E CB -0.339 29.360 29.700 -0.001 0.000 0.746 112 E HN 0.485 nan 8.360 nan 0.000 0.466 113 A N 0.235 123.050 122.820 -0.009 0.000 1.874 113 A HA -0.094 4.226 4.320 0.000 0.000 0.214 113 A C 2.058 179.637 177.584 -0.009 0.000 1.189 113 A CA 1.071 53.104 52.037 -0.006 0.000 0.615 113 A CB -0.256 18.742 19.000 -0.002 0.000 0.830 113 A HN 0.102 nan 8.150 nan 0.000 0.443 114 M N -0.088 119.505 119.600 -0.012 0.000 2.080 114 M HA -0.122 4.358 4.480 0.000 0.000 0.260 114 M C 2.221 178.514 176.300 -0.012 0.000 1.068 114 M CA 2.124 57.417 55.300 -0.012 0.000 1.109 114 M CB -1.875 30.715 32.600 -0.017 0.000 1.342 114 M HN 0.439 nan 8.290 nan 0.000 0.405 115 T N 1.066 115.613 114.554 -0.011 0.000 2.746 115 T HA -0.073 4.277 4.350 0.000 0.000 0.267 115 T C 1.866 176.561 174.700 -0.008 0.000 1.039 115 T CA 1.578 63.673 62.100 -0.009 0.000 1.142 115 T CB -0.355 68.509 68.868 -0.007 0.000 0.866 115 T HN 0.496 nan 8.240 nan 0.000 0.444 116 A N 0.544 123.358 122.820 -0.009 0.000 1.908 116 A HA -0.167 4.153 4.320 0.000 0.000 0.218 116 A C 2.695 180.271 177.584 -0.014 0.000 1.181 116 A CA 1.709 53.741 52.037 -0.009 0.000 0.627 116 A CB -1.314 17.681 19.000 -0.009 0.000 0.818 116 A HN 0.641 nan 8.150 nan 0.000 0.445 117 C N -1.368 117.920 119.300 -0.021 0.000 2.466 117 C HA 0.164 4.624 4.460 0.000 0.000 0.278 117 C C 3.329 178.305 174.990 -0.023 0.000 1.288 117 C CA 0.590 59.588 59.018 -0.033 0.000 1.722 117 C CB -1.254 26.458 27.740 -0.047 0.000 2.017 117 C HN 0.713 nan 8.230 nan 0.000 0.488 118 A N 0.362 123.174 122.820 -0.014 0.000 1.933 118 A HA -0.082 4.238 4.320 0.000 0.000 0.218 118 A C 2.218 179.800 177.584 -0.003 0.000 1.175 118 A CA 2.058 54.090 52.037 -0.009 0.000 0.628 118 A CB -0.612 18.383 19.000 -0.009 0.000 0.814 118 A HN 0.382 nan 8.150 nan 0.000 0.444 119 V N -0.363 119.551 119.914 -0.001 0.000 2.548 119 V HA -0.141 3.979 4.120 0.000 0.000 0.249 119 V C 2.945 179.047 176.094 0.013 0.000 1.055 119 V CA 1.599 63.903 62.300 0.006 0.000 1.065 119 V CB -1.060 30.766 31.823 0.005 0.000 0.681 119 V HN 0.583 nan 8.190 nan 0.000 0.462 120 A N 0.099 122.922 122.820 0.005 0.000 1.969 120 A HA 0.000 4.320 4.320 0.000 0.000 0.218 120 A C 2.392 179.987 177.584 0.020 0.000 1.169 120 A CA 1.754 53.795 52.037 0.008 0.000 0.635 120 A CB -0.534 18.462 19.000 -0.006 0.000 0.810 120 A HN 0.529 nan 8.150 nan 0.000 0.445 121 A N -0.126 122.704 122.820 0.017 0.000 1.873 121 A HA 0.013 4.333 4.320 0.000 0.000 0.215 121 A C 2.120 179.746 177.584 0.070 0.000 1.186 121 A CA 1.363 53.421 52.037 0.035 0.000 0.616 121 A CB -0.577 18.434 19.000 0.019 0.000 0.823 121 A HN 0.446 nan 8.150 nan 0.000 0.442 122 L N -0.523 120.731 121.223 0.053 0.000 2.083 122 L HA -0.160 4.180 4.340 0.000 0.000 0.209 122 L C 2.727 179.672 176.870 0.126 0.000 1.083 122 L CA 1.699 56.589 54.840 0.083 0.000 0.752 122 L CB -0.727 41.357 42.059 0.042 0.000 0.899 122 L HN 0.352 nan 8.230 nan 0.000 0.433 123 T N -0.933 113.668 114.554 0.077 0.000 2.821 123 T HA -0.133 4.217 4.350 0.000 0.000 0.267 123 T C 1.971 176.709 174.700 0.064 0.000 1.046 123 T CA 1.153 63.291 62.100 0.062 0.000 1.139 123 T CB -0.123 68.766 68.868 0.036 0.000 0.871 123 T HN 0.066 nan 8.240 nan 0.000 0.454 124 V N 0.445 120.403 119.914 0.073 0.000 2.427 124 V HA -0.132 3.988 4.120 0.000 0.000 0.248 124 V C 1.993 178.135 176.094 0.081 0.000 1.051 124 V CA 1.347 63.685 62.300 0.063 0.000 1.048 124 V CB -0.683 31.179 31.823 0.065 0.000 0.666 124 V HN 0.494 nan 8.190 nan 0.000 0.456 125 Y N 1.700 122.007 120.300 0.011 0.000 2.145 125 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 125 Y C 2.343 178.248 175.900 0.010 0.000 1.145 125 Y CA 2.246 60.353 58.100 0.012 0.000 1.148 125 Y CB -0.402 38.066 38.460 0.013 0.000 0.981 125 Y HN 0.440 nan 8.280 nan 0.000 0.507 126 D N -0.724 119.705 120.400 0.047 0.000 2.178 126 D HA -0.175 4.465 4.640 0.000 0.000 0.201 126 D C 1.739 177.990 176.300 -0.082 0.000 0.980 126 D CA 1.380 55.360 54.000 -0.033 0.000 0.842 126 D CB -0.078 40.752 40.800 0.050 0.000 0.948 126 D HN 0.260 nan 8.370 nan 0.000 0.472 127 M N -0.389 119.180 119.600 -0.051 0.000 2.619 127 M HA 0.117 4.597 4.480 0.000 0.000 0.251 127 M C 1.053 177.309 176.300 -0.074 0.000 1.106 127 M CA 0.682 55.954 55.300 -0.047 0.000 1.086 127 M CB 0.038 32.627 32.600 -0.017 0.000 1.465 127 M HN 0.212 nan 8.290 nan 0.000 0.506 128 L N -0.930 120.213 121.223 -0.133 0.000 3.327 128 L HA 0.068 4.408 4.340 0.000 0.000 0.299 128 L C 1.827 178.559 176.870 -0.229 0.000 1.201 128 L CA -0.055 54.701 54.840 -0.140 0.000 1.059 128 L CB 0.081 42.087 42.059 -0.088 0.000 1.488 128 L HN 0.211 nan 8.230 nan 0.000 0.609 129 K N 1.230 121.382 120.400 -0.413 0.000 2.281 129 K HA -0.075 4.245 4.320 0.000 0.000 0.203 129 K C 1.802 178.267 176.600 -0.225 0.000 1.046 129 K CA 1.413 57.400 56.287 -0.499 0.000 0.938 129 K CB -0.259 31.774 32.500 -0.778 0.000 0.737 129 K HN 0.191 nan 8.250 nan 0.000 0.458 130 A N 1.408 124.135 122.820 -0.156 0.000 2.015 130 A HA 0.065 4.385 4.320 0.000 0.000 0.219 130 A C 2.366 179.910 177.584 -0.067 0.000 1.163 130 A CA 1.403 53.387 52.037 -0.088 0.000 0.646 130 A CB -0.504 18.456 19.000 -0.067 0.000 0.806 130 A HN 0.503 nan 8.150 nan 0.000 0.448 131 A N -1.946 120.829 122.820 -0.075 0.000 1.984 131 A HA 0.423 4.743 4.320 0.000 0.000 0.214 131 A C 1.068 178.628 177.584 -0.040 0.000 1.173 131 A CA 1.229 53.237 52.037 -0.048 0.000 0.673 131 A CB -0.103 18.871 19.000 -0.042 0.000 0.830 131 A HN 0.787 nan 8.150 nan 0.000 0.453 132 S N -1.731 113.935 115.700 -0.057 0.000 2.570 132 S HA 0.384 4.854 4.470 0.000 0.000 0.286 132 S C -0.485 174.091 174.600 -0.041 0.000 1.143 132 S CA -0.622 57.562 58.200 -0.027 0.000 0.921 132 S CB 0.936 64.133 63.200 -0.004 0.000 1.108 132 S HN 0.270 nan 8.310 nan 0.000 0.456 133 K N 2.435 122.840 120.400 0.009 0.000 2.358 133 K HA 0.207 4.527 4.320 0.000 0.000 0.197 133 K C 1.645 178.361 176.600 0.194 0.000 1.025 133 K CA 0.369 56.703 56.287 0.078 0.000 1.104 133 K CB 0.287 32.837 32.500 0.083 0.000 0.855 133 K HN 0.633 nan 8.250 nan 0.000 0.531 134 G N 1.354 110.228 108.800 0.124 0.000 2.712 134 G HA2 -0.007 3.953 3.960 0.000 0.000 0.212 134 G HA3 -0.007 3.953 3.960 0.000 0.000 0.212 134 G C 0.653 175.639 174.900 0.144 0.000 1.142 134 G CA -0.196 44.972 45.100 0.114 0.000 0.789 134 G HN 0.058 nan 8.290 nan 0.000 0.535 135 L N 0.657 122.004 121.223 0.207 0.000 2.581 135 L HA 0.072 4.412 4.340 0.000 0.000 0.299 135 L C -0.056 176.920 176.870 0.178 0.000 1.261 135 L CA 0.220 55.193 54.840 0.222 0.000 0.866 135 L CB 0.351 42.603 42.059 0.321 0.000 1.113 135 L HN -0.142 nan 8.230 nan 0.000 0.514 136 V N 3.989 123.968 119.914 0.109 0.000 2.789 136 V HA 0.433 4.553 4.120 0.000 0.000 0.311 136 V C -0.048 176.077 176.094 0.051 0.000 1.073 136 V CA -0.474 61.851 62.300 0.042 0.000 0.921 136 V CB 2.261 34.103 31.823 0.033 0.000 1.009 136 V HN 0.464 nan 8.190 nan 0.000 0.426 137 I N 4.157 124.732 120.570 0.009 0.000 2.321 137 I HA 0.546 4.716 4.170 0.000 0.000 0.291 137 I C 0.253 176.400 176.117 0.049 0.000 0.998 137 I CA 0.209 61.530 61.300 0.035 0.000 1.227 137 I CB 1.585 39.580 38.000 -0.008 0.000 1.368 137 I HN 0.789 nan 8.210 nan 0.000 0.466 138 S N 4.736 120.498 115.700 0.103 0.000 2.632 138 S HA 0.418 4.888 4.470 0.000 0.000 0.289 138 S C -0.357 174.355 174.600 0.186 0.000 1.115 138 S CA -0.722 57.543 58.200 0.109 0.000 0.889 138 S CB 2.010 65.262 63.200 0.086 0.000 1.116 138 S HN 0.561 nan 8.310 nan 0.000 0.486 139 Q N -0.212 119.676 119.800 0.147 0.000 2.435 139 Q HA -0.118 4.222 4.340 0.000 0.000 0.312 139 Q C -0.597 175.525 176.000 0.204 0.000 1.333 139 Q CA 0.469 56.386 55.803 0.191 0.000 0.883 139 Q CB -2.134 26.748 28.738 0.240 0.000 1.170 139 Q HN 0.700 nan 8.270 nan 0.000 0.443 140 V N 1.634 121.617 119.914 0.115 0.000 2.439 140 V HA 0.257 4.377 4.120 0.000 0.000 0.271 140 V C 0.990 177.126 176.094 0.070 0.000 1.040 140 V CA 0.593 62.934 62.300 0.067 0.000 1.002 140 V CB 0.406 32.248 31.823 0.032 0.000 1.000 140 V HN 0.426 nan 8.190 nan 0.000 0.477 141 R N 3.943 124.490 120.500 0.078 0.000 2.764 141 R HA 0.765 5.105 4.340 0.000 0.000 0.270 141 R C -1.593 174.769 176.300 0.103 0.000 1.014 141 R CA -1.145 55.012 56.100 0.095 0.000 0.904 141 R CB 1.437 31.822 30.300 0.141 0.000 1.236 141 R HN 0.387 nan 8.270 nan 0.000 0.466 142 L N 1.400 122.697 121.223 0.123 0.000 2.375 142 L HA 0.342 4.682 4.340 0.000 0.000 0.271 142 L C -0.058 177.040 176.870 0.380 0.000 1.107 142 L CA -0.159 54.780 54.840 0.165 0.000 0.806 142 L CB 1.203 43.267 42.059 0.007 0.000 1.146 142 L HN 0.816 nan 8.230 nan 0.000 0.447 143 L N 2.594 124.044 121.223 0.379 0.000 2.717 143 L HA 0.344 4.684 4.340 0.000 0.000 0.239 143 L C -0.615 176.521 176.870 0.444 0.000 1.086 143 L CA -0.276 54.773 54.840 0.350 0.000 0.897 143 L CB 0.249 42.421 42.059 0.188 0.000 1.214 143 L HN 0.719 nan 8.230 nan 0.000 0.508 144 H N 0.660 119.972 119.070 0.404 0.000 2.951 144 H HA 0.471 5.027 4.556 0.000 0.000 0.292 144 H C -1.723 173.786 175.328 0.303 0.000 1.412 144 H CA -1.445 54.828 56.048 0.376 0.000 1.206 144 H CB 1.189 31.044 29.762 0.156 0.000 1.862 144 H HN 0.037 nan 8.280 nan 0.000 0.502 145 K N 1.760 121.923 120.400 -0.395 0.000 2.660 145 K HA 0.872 5.192 4.320 0.000 0.000 0.285 145 K C -2.022 174.321 176.600 -0.430 0.000 0.997 145 K CA -0.465 55.596 56.287 -0.377 0.000 0.861 145 K CB 1.477 33.910 32.500 -0.110 0.000 1.469 145 K HN 0.895 nan 8.250 nan 0.000 0.395 146 A N 0.463 123.141 122.820 -0.237 0.000 2.599 146 A HA 0.934 5.254 4.320 0.000 0.000 0.290 146 A C -0.076 177.500 177.584 -0.012 0.000 1.101 146 A CA -0.291 51.704 52.037 -0.071 0.000 0.674 146 A CB 0.795 19.789 19.000 -0.010 0.000 1.277 146 A HN 2.043 nan 8.150 nan 0.000 0.419 147 G N -1.256 107.563 108.800 0.031 0.000 2.712 147 G HA2 0.574 4.534 3.960 0.000 0.000 0.683 147 G HA3 0.574 4.534 3.960 0.000 0.000 0.683 147 G C 1.088 175.991 174.900 0.005 0.000 1.320 147 G CA 0.794 45.915 45.100 0.035 0.000 0.847 147 G HN 3.071 nan 8.290 nan 0.000 0.553 148 G N -0.247 108.546 108.800 -0.012 0.000 2.536 148 G HA2 -0.206 3.754 3.960 0.000 0.000 0.280 148 G HA3 -0.206 3.754 3.960 0.000 0.000 0.280 148 G C 1.026 175.915 174.900 -0.018 0.000 1.152 148 G CA 1.492 46.575 45.100 -0.030 0.000 0.970 148 G HN 1.480 nan 8.290 nan 0.000 0.549 149 K N 0.176 120.565 120.400 -0.017 0.000 2.312 149 K HA 0.228 4.548 4.320 0.000 0.000 0.206 149 K C 3.014 179.619 176.600 0.008 0.000 1.121 149 K CA 1.004 57.287 56.287 -0.007 0.000 0.923 149 K CB -0.134 32.357 32.500 -0.015 0.000 1.162 149 K HN 0.611 nan 8.250 nan 0.000 0.478 150 S N 0.825 116.528 115.700 0.004 0.000 2.392 150 S HA -0.133 4.337 4.470 0.000 0.000 0.232 150 S C 1.278 175.912 174.600 0.057 0.000 1.041 150 S CA 1.086 59.300 58.200 0.023 0.000 1.026 150 S CB -0.929 62.273 63.200 0.002 0.000 0.845 150 S HN 0.538 nan 8.310 nan 0.000 0.465 151 G N 0.714 109.546 108.800 0.053 0.000 2.681 151 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 151 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 151 G C -0.536 174.439 174.900 0.126 0.000 1.353 151 G CA -0.090 45.057 45.100 0.078 0.000 0.872 151 G HN 0.666 nan 8.290 nan 0.000 0.557 152 E N -1.487 118.805 120.200 0.153 0.000 2.461 152 E HA 0.442 4.792 4.350 0.000 0.000 0.263 152 E C -0.290 176.509 176.600 0.332 0.000 1.143 152 E CA 1.063 57.608 56.400 0.242 0.000 0.994 152 E CB 0.364 30.187 29.700 0.205 0.000 0.973 152 E HN 0.912 nan 8.360 nan 0.000 0.457 153 W N 2.194 123.623 121.300 0.216 0.000 3.818 153 W HA 0.366 5.026 4.660 0.000 0.000 0.283 153 W C -1.557 175.131 176.519 0.282 0.000 1.265 153 W CA -0.602 56.844 57.345 0.169 0.000 1.226 153 W CB 0.871 30.382 29.460 0.086 0.000 1.281 153 W HN 0.475 nan 8.180 nan 0.000 0.539 154 R N 4.564 124.603 120.500 -0.768 0.000 2.740 154 R HA 0.573 4.913 4.340 0.000 0.000 0.273 154 R C -0.469 175.124 176.300 -1.179 0.000 0.998 154 R CA -0.909 54.792 56.100 -0.665 0.000 0.900 154 R CB 2.191 32.272 30.300 -0.366 0.000 1.223 154 R HN 0.734 nan 8.270 nan 0.000 0.466 155 R N 0.000 120.062 120.500 -0.730 0.000 2.786 155 R HA 0.000 4.340 4.340 0.000 0.000 0.208 155 R CA 0.000 55.817 56.100 -0.472 0.000 0.921 155 R CB 0.000 30.250 30.300 -0.084 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535