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 3k8n_1_A DATA FIRST_RESID 31 DATA SEQUENCE DDPTNLESAL IGKPVPKFRL ESLDNPGQFY QADVLTQGKP VLLNVWATWC DATA SEQUENCE PTCRAEHQYL NQLSAQGIRV VGMNYKDDRQ KAISWLKELG NPYALSLFDG DATA SEQUENCE DGMLGLDLGV YGAPETFLID GNGIIRYRHA GDLNPRVWEE EIKPLWEKYS DATA SEQUENCE KEA 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.307 176.300 0.012 0.000 2.045 31 D CA 0.000 54.006 54.000 0.010 0.000 0.868 31 D CB 0.000 40.805 40.800 0.008 0.000 0.688 32 D N 0.966 121.373 120.400 0.010 0.000 2.392 32 D HA 0.464 5.105 4.640 0.000 0.000 0.228 32 D C -2.260 174.045 176.300 0.007 0.000 1.074 32 D CA -1.071 52.936 54.000 0.011 0.000 0.838 32 D CB 1.328 42.135 40.800 0.012 0.000 1.067 32 D HN -0.029 nan 8.370 nan 0.000 0.511 33 P HA 0.039 nan 4.420 nan 0.000 0.262 33 P C 0.609 177.908 177.300 -0.002 0.000 1.182 33 P CA 0.069 63.169 63.100 0.000 0.000 0.761 33 P CB 0.532 32.231 31.700 -0.002 0.000 0.795 34 T N -2.179 112.371 114.554 -0.006 0.000 3.044 34 T HA 0.046 4.396 4.350 0.000 0.000 0.260 34 T C 0.657 175.350 174.700 -0.012 0.000 1.019 34 T CA -0.548 61.548 62.100 -0.007 0.000 0.921 34 T CB -0.412 68.453 68.868 -0.006 0.000 1.053 34 T HN 0.438 nan 8.240 nan 0.000 0.533 35 N N 1.652 120.341 118.700 -0.018 0.000 2.467 35 N HA 0.111 4.852 4.740 0.000 0.000 0.262 35 N C 0.655 176.148 175.510 -0.028 0.000 1.234 35 N CA -0.619 52.415 53.050 -0.027 0.000 0.952 35 N CB 1.087 39.554 38.487 -0.033 0.000 1.158 35 N HN -0.144 nan 8.380 nan 0.000 0.463 36 L N 0.467 121.669 121.223 -0.034 0.000 2.201 36 L HA -0.045 4.296 4.340 0.000 0.000 0.212 36 L C 2.161 179.012 176.870 -0.032 0.000 1.105 36 L CA 1.372 56.196 54.840 -0.028 0.000 0.775 36 L CB -1.166 40.872 42.059 -0.034 0.000 0.913 36 L HN 0.591 nan 8.230 nan 0.000 0.440 37 E N -0.743 119.424 120.200 -0.056 0.000 2.338 37 E HA -0.048 4.303 4.350 0.000 0.000 0.197 37 E C 1.757 178.308 176.600 -0.081 0.000 1.007 37 E CA 0.522 56.870 56.400 -0.088 0.000 0.849 37 E CB 0.021 29.648 29.700 -0.122 0.000 0.774 37 E HN 0.332 nan 8.360 nan 0.000 0.506 38 S N 0.133 115.805 115.700 -0.047 0.000 2.597 38 S HA 0.279 4.749 4.470 0.000 0.000 0.224 38 S C 0.500 175.101 174.600 0.002 0.000 0.955 38 S CA -0.063 58.120 58.200 -0.028 0.000 0.933 38 S CB 0.382 63.570 63.200 -0.019 0.000 0.788 38 S HN 0.232 nan 8.310 nan 0.000 0.488 39 A N 0.986 123.814 122.820 0.012 0.000 2.388 39 A HA 0.614 4.935 4.320 0.000 0.000 0.257 39 A C 1.027 178.648 177.584 0.062 0.000 1.095 39 A CA -0.151 51.906 52.037 0.034 0.000 0.791 39 A CB -0.202 18.819 19.000 0.036 0.000 1.029 39 A HN 0.530 nan 8.150 nan 0.000 0.489 40 L N 0.539 121.794 121.223 0.053 0.000 4.982 40 L HA -0.182 4.158 4.340 0.000 0.000 0.402 40 L C 0.066 176.974 176.870 0.063 0.000 0.863 40 L CA -0.144 54.732 54.840 0.060 0.000 1.876 40 L CB -1.574 40.532 42.059 0.078 0.000 1.554 40 L HN 0.628 nan 8.230 nan 0.000 0.603 41 I N 2.088 122.694 120.570 0.061 0.000 2.769 41 I HA 0.115 4.285 4.170 0.000 0.000 0.285 41 I C 1.636 177.781 176.117 0.047 0.000 1.173 41 I CA 2.085 63.420 61.300 0.058 0.000 1.389 41 I CB -0.246 37.781 38.000 0.045 0.000 1.404 41 I HN 0.474 nan 8.210 nan 0.000 0.544 42 G N 5.863 114.688 108.800 0.042 0.000 2.159 42 G HA2 -0.197 3.763 3.960 0.000 0.000 0.227 42 G HA3 -0.197 3.763 3.960 0.000 0.000 0.227 42 G C 0.155 175.070 174.900 0.024 0.000 0.986 42 G CA 0.010 45.131 45.100 0.034 0.000 0.651 42 G HN 0.642 nan 8.290 nan 0.000 0.523 43 K N -0.168 120.245 120.400 0.022 0.000 2.444 43 K HA 0.733 5.054 4.320 0.000 0.000 0.252 43 K C -3.189 173.416 176.600 0.007 0.000 0.993 43 K CA -2.301 53.995 56.287 0.015 0.000 0.847 43 K CB 2.997 35.507 32.500 0.018 0.000 1.340 43 K HN 0.023 nan 8.250 nan 0.000 0.446 44 P HA -0.065 nan 4.420 nan 0.000 0.271 44 P C 0.338 177.637 177.300 -0.001 0.000 1.216 44 P CA -0.412 62.688 63.100 -0.001 0.000 0.776 44 P CB 0.888 32.589 31.700 0.001 0.000 0.881 45 V N 4.995 124.905 119.914 -0.005 0.000 2.681 45 V HA -0.029 4.091 4.120 0.000 0.000 0.306 45 V C -1.974 174.143 176.094 0.038 0.000 1.077 45 V CA -0.711 61.586 62.300 -0.005 0.000 1.224 45 V CB -0.950 30.887 31.823 0.023 0.000 0.879 45 V HN 0.543 nan 8.190 nan 0.000 0.494 46 P HA 0.100 nan 4.420 nan 0.000 0.267 46 P C -0.806 176.593 177.300 0.164 0.000 1.201 46 P CA 0.170 63.315 63.100 0.075 0.000 0.775 46 P CB 0.244 31.978 31.700 0.055 0.000 0.854 47 K N 1.982 122.447 120.400 0.108 0.000 2.218 47 K HA 0.506 4.826 4.320 0.000 0.000 0.276 47 K C -0.013 176.697 176.600 0.183 0.000 1.022 47 K CA -0.004 56.316 56.287 0.056 0.000 0.946 47 K CB 0.253 32.750 32.500 -0.006 0.000 1.000 47 K HN 0.483 nan 8.250 nan 0.000 0.468 48 F N -1.144 118.815 119.950 0.016 0.000 2.745 48 F HA 0.576 5.103 4.527 0.000 0.000 0.316 48 F C -1.248 174.589 175.800 0.062 0.000 1.155 48 F CA -1.460 56.559 58.000 0.033 0.000 0.937 48 F CB 1.466 40.482 39.000 0.027 0.000 1.361 48 F HN 0.327 nan 8.300 nan 0.000 0.472 49 R N 2.048 122.736 120.500 0.314 0.000 2.518 49 R HA 0.720 5.060 4.340 0.000 0.000 0.296 49 R C -2.574 174.000 176.300 0.455 0.000 1.080 49 R CA -0.450 55.816 56.100 0.276 0.000 0.922 49 R CB 1.356 31.736 30.300 0.133 0.000 1.184 49 R HN 0.914 nan 8.270 nan 0.000 0.445 50 L N 2.662 124.229 121.223 0.573 0.000 2.401 50 L HA 0.466 4.806 4.340 0.000 0.000 0.266 50 L C -0.157 176.922 176.870 0.349 0.000 0.991 50 L CA -0.945 54.161 54.840 0.443 0.000 0.818 50 L CB 2.320 44.556 42.059 0.296 0.000 1.321 50 L HN 0.658 nan 8.230 nan 0.000 0.413 51 E N 1.226 121.484 120.200 0.097 0.000 2.383 51 E HA 0.121 4.472 4.350 0.000 0.000 0.264 51 E C -0.431 176.129 176.600 -0.067 0.000 1.050 51 E CA -0.241 55.886 56.400 -0.454 0.000 0.896 51 E CB 1.368 30.690 29.700 -0.630 0.000 0.982 51 E HN 0.487 nan 8.360 nan 0.000 0.424 52 S N 3.168 118.840 115.700 -0.047 0.000 2.548 52 S HA 0.019 4.489 4.470 0.000 0.000 0.277 52 S C 0.833 175.430 174.600 -0.005 0.000 1.315 52 S CA -0.649 57.570 58.200 0.031 0.000 1.050 52 S CB 0.860 64.138 63.200 0.130 0.000 0.918 52 S HN 0.588 nan 8.310 nan 0.000 0.497 53 L N 4.501 125.755 121.223 0.051 0.000 2.131 53 L HA 0.098 4.439 4.340 0.000 0.000 0.206 53 L C 1.775 178.667 176.870 0.037 0.000 1.087 53 L CA 1.862 56.732 54.840 0.049 0.000 0.767 53 L CB -0.670 41.499 42.059 0.183 0.000 0.917 53 L HN 0.753 nan 8.230 nan 0.000 0.441 54 D N 0.315 120.756 120.400 0.068 0.000 2.103 54 D HA -0.078 4.562 4.640 0.000 0.000 0.199 54 D C 0.101 176.429 176.300 0.047 0.000 0.978 54 D CA 1.255 55.299 54.000 0.075 0.000 0.829 54 D CB -0.095 40.758 40.800 0.088 0.000 0.981 54 D HN 0.611 nan 8.370 nan 0.000 0.464 55 N N 1.646 120.371 118.700 0.043 0.000 2.576 55 N HA 0.313 5.053 4.740 0.000 0.000 0.269 55 N C -3.005 172.505 175.510 0.000 0.000 1.058 55 N CA -1.330 51.741 53.050 0.035 0.000 0.860 55 N CB 2.045 40.571 38.487 0.066 0.000 1.249 55 N HN -0.180 nan 8.380 nan 0.000 0.525 56 P HA 0.061 nan 4.420 nan 0.000 0.267 56 P C 1.187 178.458 177.300 -0.048 0.000 1.200 56 P CA 0.965 64.018 63.100 -0.077 0.000 0.772 56 P CB 0.634 32.297 31.700 -0.061 0.000 0.855 57 G N 0.833 109.587 108.800 -0.078 0.000 2.284 57 G HA2 -0.227 3.733 3.960 0.000 0.000 0.230 57 G HA3 -0.227 3.733 3.960 0.000 0.000 0.230 57 G C -0.014 174.925 174.900 0.065 0.000 1.021 57 G CA -0.318 44.819 45.100 0.062 0.000 0.619 57 G HN 0.587 nan 8.290 nan 0.000 0.510 58 Q N 0.089 119.841 119.800 -0.079 0.000 2.256 58 Q HA 0.663 5.003 4.340 0.000 0.000 0.254 58 Q C -0.862 174.995 176.000 -0.238 0.000 0.916 58 Q CA -0.339 55.434 55.803 -0.049 0.000 0.932 58 Q CB 1.024 29.782 28.738 0.032 0.000 1.207 58 Q HN 0.285 nan 8.270 nan 0.000 0.426 59 F N 1.300 121.169 119.950 -0.135 0.000 2.523 59 F HA 0.543 5.071 4.527 0.001 0.000 0.329 59 F C -0.559 175.053 175.800 -0.313 0.000 1.061 59 F CA -0.591 57.391 58.000 -0.031 0.000 0.967 59 F CB 1.164 40.161 39.000 -0.006 0.000 1.218 59 F HN 0.407 nan 8.300 nan 0.000 0.480 60 Y N -0.145 120.303 120.300 0.246 0.000 2.615 60 Y HA 0.587 5.137 4.550 -0.000 0.000 0.341 60 Y C -0.510 175.424 175.900 0.058 0.000 1.089 60 Y CA -1.030 57.162 58.100 0.153 0.000 1.049 60 Y CB 2.054 40.622 38.460 0.179 0.000 1.296 60 Y HN 0.441 nan 8.280 nan 0.000 0.470 61 Q N -0.340 119.440 119.800 -0.034 0.000 2.615 61 Q HA 0.597 4.937 4.340 0.000 0.000 0.298 61 Q C 0.531 176.063 176.000 -0.779 0.000 1.023 61 Q CA -0.431 55.004 55.803 -0.613 0.000 0.768 61 Q CB 2.380 30.918 28.738 -0.334 0.000 1.500 61 Q HN 0.845 nan 8.270 nan 0.000 0.441 62 A N 1.220 123.402 122.820 -1.063 0.000 1.969 62 A HA -0.352 3.968 4.320 0.000 0.000 0.223 62 A C 1.500 179.011 177.584 -0.121 0.000 1.218 62 A CA 2.868 54.664 52.037 -0.402 0.000 0.667 62 A CB -1.075 17.797 19.000 -0.215 0.000 0.826 62 A HN 0.963 nan 8.150 nan 0.000 0.472 63 D N 0.269 120.598 120.400 -0.118 0.000 2.191 63 D HA -0.174 4.466 4.640 0.000 0.000 0.195 63 D C 1.585 177.904 176.300 0.031 0.000 1.003 63 D CA 1.902 55.883 54.000 -0.031 0.000 0.867 63 D CB -1.284 39.497 40.800 -0.032 0.000 0.926 63 D HN 0.344 nan 8.370 nan 0.000 0.450 64 V N 0.148 120.109 119.914 0.077 0.000 2.594 64 V HA -0.166 3.954 4.120 0.000 0.000 0.253 64 V C 1.967 178.132 176.094 0.118 0.000 1.069 64 V CA 0.929 63.317 62.300 0.145 0.000 1.082 64 V CB -0.415 31.552 31.823 0.240 0.000 0.680 64 V HN 0.211 nan 8.190 nan 0.000 0.469 65 L N -0.099 121.191 121.223 0.113 0.000 2.700 65 L HA 0.227 4.567 4.340 0.000 0.000 0.234 65 L C 0.710 177.610 176.870 0.049 0.000 1.156 65 L CA 0.895 55.789 54.840 0.091 0.000 0.946 65 L CB -0.783 41.341 42.059 0.109 0.000 1.216 65 L HN 0.342 nan 8.230 nan 0.000 0.493 66 T N -0.686 113.890 114.554 0.038 0.000 3.514 66 T HA 0.253 4.603 4.350 0.000 0.000 0.259 66 T C 0.902 175.611 174.700 0.016 0.000 1.466 66 T CA -0.205 61.904 62.100 0.015 0.000 1.562 66 T CB 0.523 69.394 68.868 0.005 0.000 0.924 66 T HN 0.081 nan 8.240 nan 0.000 0.678 67 Q N 0.596 120.406 119.800 0.017 0.000 2.175 67 Q HA 0.282 4.622 4.340 0.000 0.000 0.225 67 Q C 1.481 177.486 176.000 0.009 0.000 0.837 67 Q CA -0.089 55.727 55.803 0.021 0.000 1.032 67 Q CB 0.991 29.752 28.738 0.039 0.000 1.137 67 Q HN 0.875 nan 8.270 nan 0.000 0.483 68 G N 1.710 110.509 108.800 -0.001 0.000 2.189 68 G HA2 -0.302 3.658 3.960 0.000 0.000 0.267 68 G HA3 -0.302 3.658 3.960 0.000 0.000 0.267 68 G C 0.216 175.103 174.900 -0.023 0.000 0.975 68 G CA 0.639 45.735 45.100 -0.007 0.000 0.644 68 G HN 0.262 nan 8.290 nan 0.000 0.537 69 K N 0.588 120.966 120.400 -0.037 0.000 2.477 69 K HA 0.508 4.828 4.320 0.000 0.000 0.255 69 K C -2.666 173.846 176.600 -0.146 0.000 0.952 69 K CA -2.052 54.182 56.287 -0.088 0.000 0.826 69 K CB 3.035 35.500 32.500 -0.058 0.000 1.331 69 K HN -0.020 nan 8.250 nan 0.000 0.437 70 P HA 0.074 nan 4.420 nan 0.000 0.272 70 P C -0.936 176.165 177.300 -0.332 0.000 1.223 70 P CA -0.327 62.530 63.100 -0.405 0.000 0.784 70 P CB 1.056 32.320 31.700 -0.727 0.000 0.923 71 V N 2.665 122.556 119.914 -0.039 0.000 3.114 71 V HA 0.432 4.553 4.120 0.000 0.000 0.308 71 V C -1.371 174.946 176.094 0.372 0.000 1.168 71 V CA -0.999 61.445 62.300 0.240 0.000 1.015 71 V CB 2.342 34.260 31.823 0.158 0.000 1.050 71 V HN 0.215 nan 8.190 nan 0.000 0.433 72 L N 4.362 125.847 121.223 0.435 0.000 2.317 72 L HA 0.679 5.019 4.340 0.000 0.000 0.281 72 L C -0.594 176.446 176.870 0.284 0.000 1.024 72 L CA -0.166 54.899 54.840 0.375 0.000 0.810 72 L CB 1.454 43.711 42.059 0.331 0.000 1.240 72 L HN 0.682 nan 8.230 nan 0.000 0.427 73 L N 4.617 126.019 121.223 0.299 0.000 2.333 73 L HA 0.528 4.868 4.340 0.000 0.000 0.280 73 L C -0.620 176.437 176.870 0.313 0.000 1.004 73 L CA 0.040 55.020 54.840 0.235 0.000 0.820 73 L CB 1.177 43.306 42.059 0.116 0.000 1.247 73 L HN 0.666 nan 8.230 nan 0.000 0.416 74 N N 4.958 123.795 118.700 0.228 0.000 2.524 74 N HA 0.268 5.008 4.740 0.000 0.000 0.261 74 N C -1.449 174.196 175.510 0.226 0.000 0.998 74 N CA -0.458 52.747 53.050 0.258 0.000 0.915 74 N CB 1.777 40.453 38.487 0.315 0.000 1.187 74 N HN 0.472 nan 8.380 nan 0.000 0.507 75 V N 5.606 125.622 119.914 0.171 0.000 2.470 75 V HA 0.310 4.430 4.120 0.000 0.000 0.276 75 V C 0.167 176.312 176.094 0.085 0.000 1.040 75 V CA -0.107 62.214 62.300 0.034 0.000 1.008 75 V CB -0.371 31.424 31.823 -0.047 0.000 0.990 75 V HN 0.578 nan 8.190 nan 0.000 0.477 76 W N 3.740 124.916 121.300 -0.208 0.000 3.118 76 W HA 0.888 5.547 4.660 -0.001 0.000 0.328 76 W C -0.951 175.244 176.519 -0.540 0.000 1.239 76 W CA -0.994 56.159 57.345 -0.320 0.000 1.176 76 W CB 1.765 31.094 29.460 -0.219 0.000 1.433 76 W HN 0.730 nan 8.180 nan 0.000 0.562 77 A N 0.862 123.271 122.820 -0.685 0.000 2.608 77 A HA 0.524 4.845 4.320 0.000 0.000 0.292 77 A C 0.512 177.539 177.584 -0.928 0.000 1.066 77 A CA 0.093 51.453 52.037 -1.128 0.000 0.676 77 A CB 0.945 18.926 19.000 -1.699 0.000 1.277 77 A HN 0.962 nan 8.150 nan 0.000 0.413 78 T N -1.859 112.241 114.554 -0.757 0.000 2.915 78 T HA -0.119 4.231 4.350 0.000 0.000 0.269 78 T C 1.275 175.906 174.700 -0.115 0.000 1.071 78 T CA 1.882 63.739 62.100 -0.405 0.000 1.132 78 T CB -0.473 68.331 68.868 -0.107 0.000 0.878 78 T HN 1.061 nan 8.240 nan 0.000 0.479 79 W N 1.056 122.315 121.300 -0.069 0.000 3.180 79 W HA 0.402 5.062 4.660 -0.000 0.000 0.254 79 W C 0.409 176.928 176.519 -0.001 0.000 1.318 79 W CA -1.078 56.251 57.345 -0.028 0.000 1.608 79 W CB -1.134 28.282 29.460 -0.074 0.000 1.124 79 W HN 0.278 nan 8.180 nan 0.000 0.694 80 C N 5.070 124.265 119.300 -0.176 0.000 2.303 80 C HA 0.333 4.793 4.460 0.000 0.000 0.341 80 C C -0.443 174.613 174.990 0.109 0.000 1.244 80 C CA -1.956 57.024 59.018 -0.064 0.000 1.765 80 C CB 0.667 28.162 27.740 -0.410 0.000 2.379 80 C HN -0.019 nan 8.230 nan 0.000 0.530 81 P HA -0.026 nan 4.420 nan 0.000 0.220 81 P C 1.347 178.736 177.300 0.149 0.000 1.152 81 P CA 1.722 64.918 63.100 0.160 0.000 0.812 81 P CB -0.019 31.768 31.700 0.146 0.000 0.792 82 T N -5.376 109.264 114.554 0.144 0.000 3.122 82 T HA 0.086 4.436 4.350 0.000 0.000 0.250 82 T C 1.615 176.421 174.700 0.177 0.000 1.067 82 T CA -0.028 62.157 62.100 0.140 0.000 0.966 82 T CB -1.492 67.450 68.868 0.123 0.000 1.002 82 T HN -0.012 nan 8.240 nan 0.000 0.542 83 C N 1.625 121.057 119.300 0.220 0.000 2.446 83 C HA 0.104 4.564 4.460 0.000 0.000 0.277 83 C C 2.978 178.230 174.990 0.437 0.000 1.275 83 C CA 0.373 59.583 59.018 0.321 0.000 1.727 83 C CB -0.829 27.086 27.740 0.292 0.000 2.010 83 C HN 0.616 nan 8.230 nan 0.000 0.486 84 R N 1.005 121.740 120.500 0.390 0.000 2.091 84 R HA -0.140 4.200 4.340 0.000 0.000 0.238 84 R C 2.312 178.680 176.300 0.112 0.000 1.136 84 R CA 1.647 57.843 56.100 0.160 0.000 0.959 84 R CB -0.532 29.797 30.300 0.047 0.000 0.856 84 R HN 0.536 nan 8.270 nan 0.000 0.437 85 A N 1.738 124.631 122.820 0.121 0.000 2.076 85 A HA -0.208 4.112 4.320 0.000 0.000 0.220 85 A C 1.802 179.444 177.584 0.096 0.000 1.160 85 A CA 1.766 53.854 52.037 0.086 0.000 0.653 85 A CB -0.349 18.699 19.000 0.080 0.000 0.801 85 A HN 0.608 nan 8.150 nan 0.000 0.455 86 E N -2.350 117.935 120.200 0.143 0.000 2.481 86 E HA -0.006 4.344 4.350 0.000 0.000 0.198 86 E C 1.580 178.250 176.600 0.115 0.000 1.027 86 E CA 0.062 56.543 56.400 0.135 0.000 0.900 86 E CB -0.417 29.375 29.700 0.154 0.000 0.993 86 E HN 0.684 nan 8.360 nan 0.000 0.482 87 H N 1.887 120.967 119.070 0.018 0.000 2.389 87 H HA -0.109 4.447 4.556 0.001 0.000 0.299 87 H C 2.005 177.261 175.328 -0.120 0.000 1.081 87 H CA 2.100 58.106 56.048 -0.070 0.000 1.345 87 H CB 0.451 30.102 29.762 -0.185 0.000 1.393 87 H HN 0.479 nan 8.280 nan 0.000 0.520 88 Q N -0.706 119.110 119.800 0.027 0.000 2.172 88 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 88 Q C 1.782 177.747 176.000 -0.057 0.000 0.964 88 Q CA 1.265 57.053 55.803 -0.025 0.000 0.855 88 Q CB -0.619 28.117 28.738 -0.004 0.000 0.918 88 Q HN 0.411 nan 8.270 nan 0.000 0.444 89 Y N -0.046 120.167 120.300 -0.145 0.000 2.509 89 Y HA -0.002 4.548 4.550 0.000 0.000 0.293 89 Y C 1.472 177.218 175.900 -0.257 0.000 1.133 89 Y CA 0.469 58.462 58.100 -0.180 0.000 1.283 89 Y CB 0.192 38.573 38.460 -0.132 0.000 1.001 89 Y HN 0.230 nan 8.280 nan 0.000 0.555 90 L N 0.351 121.403 121.223 -0.284 0.000 2.072 90 L HA -0.149 4.191 4.340 0.000 0.000 0.205 90 L C 1.774 178.333 176.870 -0.519 0.000 1.079 90 L CA 1.670 56.251 54.840 -0.431 0.000 0.752 90 L CB -1.177 40.592 42.059 -0.483 0.000 0.906 90 L HN 0.265 nan 8.230 nan 0.000 0.436 91 N N -1.272 117.141 118.700 -0.477 0.000 2.120 91 N HA -0.235 4.505 4.740 0.000 0.000 0.188 91 N C 1.688 176.977 175.510 -0.368 0.000 1.024 91 N CA 1.134 53.951 53.050 -0.388 0.000 0.852 91 N CB -0.070 38.255 38.487 -0.270 0.000 1.003 91 N HN 0.481 nan 8.380 nan 0.000 0.424 92 Q N 0.666 120.228 119.800 -0.397 0.000 2.084 92 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 92 Q C 2.156 177.831 176.000 -0.542 0.000 0.978 92 Q CA 1.041 56.592 55.803 -0.419 0.000 0.844 92 Q CB -0.077 28.407 28.738 -0.422 0.000 0.898 92 Q HN 0.414 nan 8.270 nan 0.000 0.426 93 L N -0.017 120.755 121.223 -0.752 0.000 2.093 93 L HA -0.169 4.171 4.340 0.000 0.000 0.208 93 L C 2.634 179.171 176.870 -0.555 0.000 1.085 93 L CA 1.104 55.459 54.840 -0.809 0.000 0.755 93 L CB -0.460 40.996 42.059 -1.004 0.000 0.904 93 L HN 0.211 nan 8.230 nan 0.000 0.435 94 S N 0.019 115.446 115.700 -0.455 0.000 2.399 94 S HA -0.157 4.313 4.470 0.000 0.000 0.231 94 S C 2.012 176.460 174.600 -0.253 0.000 1.022 94 S CA 1.148 59.153 58.200 -0.325 0.000 0.983 94 S CB -0.075 62.932 63.200 -0.321 0.000 0.803 94 S HN 0.403 nan 8.310 nan 0.000 0.480 95 A N 0.236 122.897 122.820 -0.264 0.000 2.119 95 A HA 0.183 4.503 4.320 0.000 0.000 0.216 95 A C 1.872 179.351 177.584 -0.175 0.000 1.152 95 A CA 0.636 52.557 52.037 -0.192 0.000 0.708 95 A CB -0.293 18.598 19.000 -0.181 0.000 0.805 95 A HN 0.709 nan 8.150 nan 0.000 0.460 96 Q N -1.296 118.367 119.800 -0.229 0.000 2.246 96 Q HA 0.334 4.675 4.340 0.000 0.000 0.202 96 Q C 0.896 176.802 176.000 -0.156 0.000 0.883 96 Q CA 0.284 55.973 55.803 -0.190 0.000 0.952 96 Q CB 0.377 28.971 28.738 -0.240 0.000 1.078 96 Q HN 0.758 nan 8.270 nan 0.000 0.493 97 G N 0.833 109.547 108.800 -0.143 0.000 2.157 97 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 97 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 97 G C 0.078 174.951 174.900 -0.045 0.000 0.979 97 G CA -0.492 44.575 45.100 -0.055 0.000 0.650 97 G HN 0.275 nan 8.290 nan 0.000 0.529 98 I N 1.058 121.463 120.570 -0.275 0.000 2.517 98 I HA 0.300 4.470 4.170 0.000 0.000 0.285 98 I C 1.039 177.050 176.117 -0.176 0.000 1.106 98 I CA -0.630 60.361 61.300 -0.515 0.000 1.402 98 I CB 0.844 38.246 38.000 -0.997 0.000 1.399 98 I HN 0.163 nan 8.210 nan 0.000 0.535 99 R N 5.535 126.178 120.500 0.239 0.000 2.298 99 R HA 0.505 4.845 4.340 0.000 0.000 0.310 99 R C -1.228 175.215 176.300 0.238 0.000 1.068 99 R CA -0.098 56.168 56.100 0.277 0.000 0.957 99 R CB 0.588 31.110 30.300 0.369 0.000 1.003 99 R HN 0.420 nan 8.270 nan 0.000 0.454 100 V N 5.222 125.228 119.914 0.154 0.000 2.623 100 V HA 0.389 4.509 4.120 0.000 0.000 0.304 100 V C -0.813 175.442 176.094 0.267 0.000 1.054 100 V CA -0.925 61.496 62.300 0.201 0.000 0.882 100 V CB 2.064 33.970 31.823 0.139 0.000 1.002 100 V HN 0.478 nan 8.190 nan 0.000 0.424 101 V N 3.363 123.405 119.914 0.214 0.000 2.435 101 V HA 0.676 4.796 4.120 0.000 0.000 0.290 101 V C 0.892 176.956 176.094 -0.050 0.000 1.030 101 V CA -0.296 62.067 62.300 0.104 0.000 0.881 101 V CB 1.910 33.765 31.823 0.054 0.000 0.983 101 V HN 0.986 nan 8.190 nan 0.000 0.445 102 G N 4.400 112.992 108.800 -0.347 0.000 2.406 102 G HA2 0.407 4.367 3.960 0.000 0.000 0.251 102 G HA3 0.407 4.367 3.960 0.000 0.000 0.251 102 G C -0.174 174.596 174.900 -0.217 0.000 1.271 102 G CA -0.324 44.403 45.100 -0.621 0.000 0.859 102 G HN 0.513 nan 8.290 nan 0.000 0.540 103 M N 3.507 123.011 119.600 -0.161 0.000 2.634 103 M HA 0.152 4.632 4.480 0.000 0.000 0.211 103 M C 0.301 176.301 176.300 -0.500 0.000 1.019 103 M CA -0.523 54.616 55.300 -0.268 0.000 0.834 103 M CB -0.050 32.425 32.600 -0.208 0.000 1.376 103 M HN 0.649 nan 8.290 nan 0.000 0.465 104 N N 2.185 120.449 118.700 -0.727 0.000 2.418 104 N HA -0.122 4.618 4.740 0.000 0.000 0.277 104 N C -1.579 173.525 175.510 -0.678 0.000 1.317 104 N CA 0.384 52.741 53.050 -1.155 0.000 0.922 104 N CB 0.419 38.356 38.487 -0.915 0.000 1.194 104 N HN 0.343 nan 8.380 nan 0.000 0.485 105 Y N 4.491 124.340 120.300 -0.752 0.000 2.367 105 Y HA 0.134 4.684 4.550 0.000 0.000 0.342 105 Y C 0.409 176.188 175.900 -0.202 0.000 0.979 105 Y CA -0.813 57.047 58.100 -0.400 0.000 1.161 105 Y CB 0.378 38.694 38.460 -0.240 0.000 1.155 105 Y HN 0.543 nan 8.280 nan 0.000 0.503 106 K N 3.422 123.576 120.400 -0.409 0.000 3.356 106 K HA -0.290 4.030 4.320 0.000 0.000 0.270 106 K C -0.657 175.874 176.600 -0.114 0.000 0.901 106 K CA 1.216 57.285 56.287 -0.363 0.000 0.688 106 K CB -0.664 31.534 32.500 -0.504 0.000 1.460 106 K HN 0.695 nan 8.250 nan 0.000 0.458 107 D N 0.056 120.311 120.400 -0.242 0.000 2.569 107 D HA 0.179 4.819 4.640 0.000 0.000 0.266 107 D C -0.865 175.451 176.300 0.026 0.000 1.164 107 D CA -0.669 53.276 54.000 -0.091 0.000 1.071 107 D CB 0.998 41.600 40.800 -0.329 0.000 1.183 107 D HN 0.184 nan 8.370 nan 0.000 0.613 108 D N 0.610 121.068 120.400 0.097 0.000 2.317 108 D HA 0.085 4.725 4.640 0.000 0.000 0.234 108 D C 1.057 177.481 176.300 0.207 0.000 1.112 108 D CA -0.281 53.813 54.000 0.157 0.000 0.840 108 D CB 0.946 41.810 40.800 0.107 0.000 1.078 108 D HN 0.388 nan 8.370 nan 0.000 0.486 109 R N 2.867 123.517 120.500 0.250 0.000 2.112 109 R HA -0.224 4.116 4.340 0.000 0.000 0.242 109 R C 1.838 178.163 176.300 0.042 0.000 1.137 109 R CA 1.590 57.717 56.100 0.045 0.000 0.944 109 R CB 0.030 30.084 30.300 -0.411 0.000 0.857 109 R HN 0.497 nan 8.270 nan 0.000 0.435 110 Q N 0.720 120.543 119.800 0.039 0.000 2.079 110 Q HA -0.144 4.197 4.340 0.000 0.000 0.200 110 Q C 1.880 177.943 176.000 0.105 0.000 0.974 110 Q CA 1.673 57.508 55.803 0.053 0.000 0.840 110 Q CB -0.001 28.760 28.738 0.039 0.000 0.898 110 Q HN 0.370 nan 8.270 nan 0.000 0.430 111 K N -0.252 120.220 120.400 0.120 0.000 2.032 111 K HA -0.130 4.190 4.320 0.000 0.000 0.209 111 K C 2.048 178.789 176.600 0.234 0.000 1.048 111 K CA 1.264 57.647 56.287 0.161 0.000 0.927 111 K CB -0.170 32.413 32.500 0.138 0.000 0.712 111 K HN 0.179 nan 8.250 nan 0.000 0.441 112 A N 1.618 124.563 122.820 0.208 0.000 1.908 112 A HA -0.182 4.138 4.320 0.000 0.000 0.218 112 A C 2.042 179.890 177.584 0.440 0.000 1.181 112 A CA 1.328 53.562 52.037 0.328 0.000 0.627 112 A CB -0.503 18.605 19.000 0.179 0.000 0.818 112 A HN 0.130 nan 8.150 nan 0.000 0.445 113 I N -0.277 120.457 120.570 0.274 0.000 2.163 113 I HA -0.192 3.978 4.170 0.000 0.000 0.243 113 I C 2.768 179.010 176.117 0.208 0.000 1.085 113 I CA 1.973 63.403 61.300 0.217 0.000 1.347 113 I CB -1.464 36.607 38.000 0.119 0.000 1.044 113 I HN 0.405 nan 8.210 nan 0.000 0.408 114 S N -0.366 115.450 115.700 0.193 0.000 2.370 114 S HA -0.249 4.222 4.470 0.000 0.000 0.226 114 S C 1.904 176.611 174.600 0.178 0.000 1.033 114 S CA 1.386 59.677 58.200 0.151 0.000 1.011 114 S CB -0.474 62.806 63.200 0.133 0.000 0.852 114 S HN 0.461 nan 8.310 nan 0.000 0.457 115 W N 1.693 123.030 121.300 0.062 0.000 2.311 115 W HA -0.158 4.502 4.660 -0.000 0.000 0.326 115 W C 2.039 178.510 176.519 -0.080 0.000 1.239 115 W CA 1.888 59.242 57.345 0.014 0.000 1.258 115 W CB -0.747 28.797 29.460 0.141 0.000 1.165 115 W HN 0.288 nan 8.180 nan 0.000 0.466 116 L N 0.134 121.551 121.223 0.322 0.000 2.187 116 L HA -0.243 4.097 4.340 0.000 0.000 0.213 116 L C 2.362 179.230 176.870 -0.003 0.000 1.100 116 L CA 1.498 56.421 54.840 0.138 0.000 0.765 116 L CB -0.761 41.434 42.059 0.226 0.000 0.904 116 L HN -0.014 nan 8.230 nan 0.000 0.437 117 K N 0.116 120.527 120.400 0.019 0.000 2.062 117 K HA -0.183 4.137 4.320 0.000 0.000 0.205 117 K C 2.085 178.635 176.600 -0.083 0.000 1.051 117 K CA 1.492 57.770 56.287 -0.015 0.000 0.941 117 K CB 0.101 32.612 32.500 0.018 0.000 0.719 117 K HN 0.480 nan 8.250 nan 0.000 0.440 118 E N 0.193 120.311 120.200 -0.136 0.000 2.158 118 E HA -0.136 4.214 4.350 0.000 0.000 0.191 118 E C 1.548 177.985 176.600 -0.271 0.000 0.982 118 E CA 0.884 57.173 56.400 -0.185 0.000 0.823 118 E CB -0.037 29.546 29.700 -0.194 0.000 0.766 118 E HN 0.243 nan 8.360 nan 0.000 0.468 119 L N 0.247 121.213 121.223 -0.428 0.000 2.590 119 L HA 0.358 4.698 4.340 0.000 0.000 0.227 119 L C 0.809 177.489 176.870 -0.317 0.000 1.099 119 L CA 0.190 54.685 54.840 -0.575 0.000 0.872 119 L CB 0.246 41.532 42.059 -1.287 0.000 1.088 119 L HN 0.342 nan 8.230 nan 0.000 0.479 120 G N 1.139 109.833 108.800 -0.177 0.000 2.650 120 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 120 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 120 G C -1.066 173.848 174.900 0.023 0.000 1.205 120 G CA -0.842 44.234 45.100 -0.040 0.000 0.781 120 G HN 0.095 nan 8.290 nan 0.000 0.648 121 N N 1.458 120.129 118.700 -0.048 0.000 2.621 121 N HA 0.535 5.275 4.740 0.000 0.000 0.237 121 N C -1.135 174.231 175.510 -0.240 0.000 0.997 121 N CA -1.990 51.010 53.050 -0.083 0.000 0.918 121 N CB 1.672 40.166 38.487 0.010 0.000 1.122 121 N HN 0.209 nan 8.380 nan 0.000 0.510 122 P HA 0.055 nan 4.420 nan 0.000 0.233 122 P C -0.560 176.462 177.300 -0.463 0.000 1.167 122 P CA 0.763 63.486 63.100 -0.629 0.000 0.770 122 P CB 0.034 31.136 31.700 -0.998 0.000 0.837 123 Y N -0.816 119.439 120.300 -0.075 0.000 2.352 123 Y HA 0.523 5.073 4.550 -0.000 0.000 0.326 123 Y C 1.952 177.844 175.900 -0.014 0.000 1.166 123 Y CA -0.903 57.177 58.100 -0.033 0.000 1.182 123 Y CB 0.162 38.627 38.460 0.009 0.000 1.216 123 Y HN -0.194 nan 8.280 nan 0.000 0.474 124 A N 2.949 125.865 122.820 0.160 0.000 1.892 124 A HA 0.012 4.332 4.320 0.000 0.000 0.218 124 A C 0.424 178.051 177.584 0.072 0.000 1.188 124 A CA 2.237 54.329 52.037 0.091 0.000 0.631 124 A CB -0.630 18.416 19.000 0.076 0.000 0.822 124 A HN 0.796 nan 8.150 nan 0.000 0.447 125 L N -5.623 115.641 121.223 0.069 0.000 2.794 125 L HA 0.666 5.006 4.340 0.000 0.000 0.261 125 L C -1.090 175.777 176.870 -0.006 0.000 0.989 125 L CA -0.812 54.032 54.840 0.007 0.000 0.900 125 L CB 1.782 43.721 42.059 -0.199 0.000 1.473 125 L HN -0.183 nan 8.230 nan 0.000 0.414 126 S N 1.897 117.608 115.700 0.019 0.000 2.437 126 S HA 0.680 5.150 4.470 0.000 0.000 0.305 126 S C -0.312 174.266 174.600 -0.037 0.000 1.109 126 S CA -0.597 57.595 58.200 -0.014 0.000 1.099 126 S CB 1.141 64.456 63.200 0.193 0.000 1.004 126 S HN 0.497 nan 8.310 nan 0.000 0.475 127 L N 3.365 124.529 121.223 -0.098 0.000 2.410 127 L HA 0.312 4.652 4.340 0.000 0.000 0.273 127 L C -0.031 176.811 176.870 -0.046 0.000 1.152 127 L CA -0.279 54.522 54.840 -0.065 0.000 0.855 127 L CB -0.012 41.963 42.059 -0.141 0.000 1.129 127 L HN 0.617 nan 8.230 nan 0.000 0.463 128 F N 3.113 122.997 119.950 -0.109 0.000 2.567 128 F HA 0.118 4.646 4.527 0.001 0.000 0.352 128 F C 0.838 176.582 175.800 -0.093 0.000 1.229 128 F CA -0.767 57.160 58.000 -0.122 0.000 1.228 128 F CB -0.045 38.902 39.000 -0.088 0.000 1.568 128 F HN 0.456 nan 8.300 nan 0.000 0.634 129 D N 3.049 123.185 120.400 -0.440 0.000 2.982 129 D HA 0.107 4.747 4.640 0.000 0.000 0.238 129 D C 1.766 177.762 176.300 -0.506 0.000 1.168 129 D CA 0.353 54.149 54.000 -0.340 0.000 0.947 129 D CB -0.118 40.557 40.800 -0.208 0.000 1.147 129 D HN 0.650 nan 8.370 nan 0.000 0.450 130 G N 0.709 109.006 108.800 -0.839 0.000 2.559 130 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 130 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 130 G C 1.102 175.817 174.900 -0.309 0.000 1.126 130 G CA 0.591 45.199 45.100 -0.820 0.000 0.778 130 G HN 0.414 nan 8.290 nan 0.000 0.543 131 D N -0.969 119.317 120.400 -0.191 0.000 2.327 131 D HA 0.171 4.811 4.640 0.000 0.000 0.205 131 D C 1.874 178.106 176.300 -0.112 0.000 0.989 131 D CA 0.711 54.651 54.000 -0.100 0.000 0.873 131 D CB -0.605 40.178 40.800 -0.028 0.000 0.955 131 D HN 0.371 nan 8.370 nan 0.000 0.515 132 G N 0.221 108.949 108.800 -0.120 0.000 2.159 132 G HA2 -0.380 3.580 3.960 0.000 0.000 0.256 132 G HA3 -0.380 3.580 3.960 0.000 0.000 0.256 132 G C 1.021 175.977 174.900 0.093 0.000 0.977 132 G CA 0.570 45.657 45.100 -0.021 0.000 0.652 132 G HN 0.275 nan 8.290 nan 0.000 0.531 133 M N -0.924 118.693 119.600 0.028 0.000 2.086 133 M HA -0.020 4.460 4.480 0.000 0.000 0.261 133 M C 2.528 178.845 176.300 0.028 0.000 1.067 133 M CA 2.157 57.478 55.300 0.035 0.000 1.116 133 M CB -0.332 32.289 32.600 0.034 0.000 1.348 133 M HN 0.384 nan 8.290 nan 0.000 0.407 134 L N 0.438 121.649 121.223 -0.020 0.000 2.017 134 L HA -0.021 4.319 4.340 0.000 0.000 0.208 134 L C 2.291 179.087 176.870 -0.123 0.000 1.073 134 L CA 2.236 57.008 54.840 -0.113 0.000 0.745 134 L CB -1.494 40.381 42.059 -0.308 0.000 0.894 134 L HN 0.281 nan 8.230 nan 0.000 0.432 135 G N -0.225 108.517 108.800 -0.097 0.000 2.529 135 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 135 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 135 G C 1.725 176.586 174.900 -0.065 0.000 1.177 135 G CA 1.260 46.207 45.100 -0.256 0.000 0.773 135 G HN 0.432 nan 8.290 nan 0.000 0.573 136 L N 0.255 121.525 121.223 0.077 0.000 2.042 136 L HA -0.102 4.238 4.340 0.000 0.000 0.210 136 L C 2.507 179.401 176.870 0.040 0.000 1.076 136 L CA 1.801 56.691 54.840 0.083 0.000 0.749 136 L CB -0.232 41.880 42.059 0.088 0.000 0.893 136 L HN 0.136 nan 8.230 nan 0.000 0.432 137 D N -0.577 119.832 120.400 0.016 0.000 2.178 137 D HA -0.141 4.499 4.640 0.000 0.000 0.201 137 D C 2.071 178.368 176.300 -0.005 0.000 0.980 137 D CA 1.206 55.212 54.000 0.009 0.000 0.842 137 D CB 0.052 40.858 40.800 0.010 0.000 0.948 137 D HN 0.346 nan 8.370 nan 0.000 0.472 138 L N -0.634 120.570 121.223 -0.032 0.000 2.591 138 L HA 0.151 4.491 4.340 0.000 0.000 0.228 138 L C 1.340 178.265 176.870 0.091 0.000 1.133 138 L CA 0.288 55.115 54.840 -0.021 0.000 0.880 138 L CB 0.179 42.157 42.059 -0.135 0.000 1.033 138 L HN 0.069 nan 8.230 nan 0.000 0.450 139 G N 0.233 109.072 108.800 0.065 0.000 2.147 139 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 139 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 139 G C 0.146 175.100 174.900 0.091 0.000 1.005 139 G CA 0.048 45.196 45.100 0.079 0.000 0.713 139 G HN 0.099 nan 8.290 nan 0.000 0.515 140 V N 0.366 120.316 119.914 0.060 0.000 2.530 140 V HA 0.512 4.632 4.120 0.000 0.000 0.282 140 V C 0.052 176.219 176.094 0.122 0.000 1.048 140 V CA -0.263 62.044 62.300 0.010 0.000 0.997 140 V CB 1.316 32.993 31.823 -0.243 0.000 0.987 140 V HN 0.370 nan 8.190 nan 0.000 0.477 141 Y N 4.278 124.600 120.300 0.038 0.000 2.326 141 Y HA 0.615 5.166 4.550 0.001 0.000 0.329 141 Y C 0.492 176.485 175.900 0.155 0.000 0.973 141 Y CA 0.299 58.464 58.100 0.109 0.000 1.162 141 Y CB 1.136 39.628 38.460 0.054 0.000 1.147 141 Y HN 1.011 nan 8.280 nan 0.000 0.456 142 G N 2.913 111.663 108.800 -0.083 0.000 2.907 142 G HA2 0.286 4.246 3.960 0.000 0.000 0.242 142 G HA3 0.286 4.246 3.960 0.000 0.000 0.242 142 G C -0.822 174.221 174.900 0.238 0.000 1.448 142 G CA -0.040 45.138 45.100 0.131 0.000 0.911 142 G HN 1.666 nan 8.290 nan 0.000 0.553 143 A N -0.502 122.461 122.820 0.238 0.000 2.557 143 A HA 0.976 5.296 4.320 0.000 0.000 0.292 143 A C -2.854 174.783 177.584 0.088 0.000 1.139 143 A CA -0.029 52.068 52.037 0.100 0.000 0.665 143 A CB 1.033 20.033 19.000 -0.000 0.000 1.285 143 A HN 1.098 nan 8.150 nan 0.000 0.433 144 P HA 0.581 nan 4.420 nan 0.000 0.276 144 P C -0.848 176.489 177.300 0.062 0.000 1.261 144 P CA -0.024 63.123 63.100 0.078 0.000 0.800 144 P CB 0.956 32.741 31.700 0.143 0.000 1.066 145 E N -1.075 119.155 120.200 0.049 0.000 2.366 145 E HA 0.547 4.897 4.350 0.000 0.000 0.278 145 E C -1.641 174.973 176.600 0.024 0.000 0.923 145 E CA -0.608 55.776 56.400 -0.026 0.000 0.761 145 E CB 1.484 31.089 29.700 -0.159 0.000 1.231 145 E HN 0.222 nan 8.360 nan 0.000 0.443 146 T N 3.417 117.971 114.554 0.000 0.000 2.881 146 T HA 0.510 4.860 4.350 0.000 0.000 0.291 146 T C -1.299 173.450 174.700 0.082 0.000 0.990 146 T CA -0.446 61.746 62.100 0.153 0.000 0.976 146 T CB 0.087 69.117 68.868 0.269 0.000 0.970 146 T HN 0.285 nan 8.240 nan 0.000 0.438 147 F N 2.152 122.223 119.950 0.201 0.000 2.425 147 F HA 0.654 5.181 4.527 -0.000 0.000 0.331 147 F C 0.057 176.017 175.800 0.267 0.000 1.085 147 F CA -1.482 56.647 58.000 0.215 0.000 1.028 147 F CB 1.006 40.072 39.000 0.111 0.000 1.177 147 F HN 0.308 nan 8.300 nan 0.000 0.487 148 L N 4.104 125.620 121.223 0.489 0.000 2.265 148 L HA 0.596 4.936 4.340 0.000 0.000 0.289 148 L C -1.000 175.988 176.870 0.197 0.000 1.033 148 L CA -0.005 55.038 54.840 0.337 0.000 0.814 148 L CB 0.252 42.476 42.059 0.275 0.000 1.203 148 L HN 0.482 nan 8.230 nan 0.000 0.423 149 I N 4.396 125.039 120.570 0.122 0.000 2.404 149 I HA 0.315 4.486 4.170 0.000 0.000 0.293 149 I C -0.242 175.816 176.117 -0.098 0.000 0.992 149 I CA -0.858 60.446 61.300 0.007 0.000 1.149 149 I CB 1.586 39.603 38.000 0.029 0.000 1.315 149 I HN 0.650 nan 8.210 nan 0.000 0.446 150 D N 4.325 124.596 120.400 -0.216 0.000 2.414 150 D HA 0.087 4.727 4.640 0.000 0.000 0.259 150 D C 1.399 177.630 176.300 -0.115 0.000 1.269 150 D CA -0.327 53.525 54.000 -0.247 0.000 1.028 150 D CB 0.449 41.015 40.800 -0.391 0.000 1.093 150 D HN 0.585 nan 8.370 nan 0.000 0.545 151 G N -1.226 107.529 108.800 -0.076 0.000 2.471 151 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 151 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 151 G C 0.979 175.865 174.900 -0.023 0.000 1.125 151 G CA 0.218 45.291 45.100 -0.045 0.000 0.775 151 G HN 0.646 nan 8.290 nan 0.000 0.548 152 N N 0.039 118.725 118.700 -0.023 0.000 2.314 152 N HA 0.296 5.037 4.740 0.000 0.000 0.200 152 N C 1.455 176.956 175.510 -0.016 0.000 1.135 152 N CA 0.282 53.324 53.050 -0.012 0.000 0.835 152 N CB 0.311 38.796 38.487 -0.002 0.000 0.989 152 N HN 0.304 nan 8.380 nan 0.000 0.478 153 G N 0.864 109.650 108.800 -0.022 0.000 2.162 153 G HA2 -0.286 3.675 3.960 0.000 0.000 0.260 153 G HA3 -0.286 3.675 3.960 0.000 0.000 0.260 153 G C 0.018 174.905 174.900 -0.023 0.000 0.976 153 G CA -0.191 44.901 45.100 -0.014 0.000 0.655 153 G HN 0.217 nan 8.290 nan 0.000 0.533 154 I N 1.222 121.766 120.570 -0.043 0.000 2.416 154 I HA 0.367 4.537 4.170 0.000 0.000 0.288 154 I C 1.010 177.089 176.117 -0.064 0.000 1.051 154 I CA -0.544 60.727 61.300 -0.047 0.000 1.375 154 I CB 1.056 39.027 38.000 -0.048 0.000 1.407 154 I HN 0.112 nan 8.210 nan 0.000 0.516 155 I N 7.511 128.071 120.570 -0.017 0.000 2.396 155 I HA 0.168 4.339 4.170 0.000 0.000 0.289 155 I C 1.078 177.214 176.117 0.033 0.000 1.056 155 I CA -0.108 61.214 61.300 0.037 0.000 1.365 155 I CB 0.346 38.398 38.000 0.088 0.000 1.407 155 I HN 0.562 nan 8.210 nan 0.000 0.509 156 R N 5.249 125.770 120.500 0.036 0.000 2.419 156 R HA 0.244 4.584 4.340 0.000 0.000 0.235 156 R C -0.704 175.720 176.300 0.206 0.000 0.899 156 R CA -0.060 56.059 56.100 0.031 0.000 1.048 156 R CB 0.690 30.863 30.300 -0.211 0.000 1.182 156 R HN 0.681 nan 8.270 nan 0.000 0.544 157 Y N -0.457 119.892 120.300 0.081 0.000 2.620 157 Y HA 0.428 4.979 4.550 0.000 0.000 0.331 157 Y C -1.763 174.190 175.900 0.088 0.000 1.173 157 Y CA -1.108 57.046 58.100 0.090 0.000 1.076 157 Y CB 1.511 40.031 38.460 0.098 0.000 1.336 157 Y HN -0.168 nan 8.280 nan 0.000 0.459 158 R N 4.105 124.178 120.500 -0.712 0.000 2.542 158 R HA 0.283 4.623 4.340 0.000 0.000 0.284 158 R C -2.520 173.319 176.300 -0.770 0.000 1.167 158 R CA -0.645 55.095 56.100 -0.598 0.000 1.000 158 R CB 1.117 31.153 30.300 -0.440 0.000 1.229 158 R HN 0.957 nan 8.270 nan 0.000 0.416 159 H N 2.295 121.073 119.070 -0.487 0.000 2.609 159 H HA 0.626 5.182 4.556 0.000 0.000 0.344 159 H C -1.329 173.913 175.328 -0.144 0.000 1.040 159 H CA -0.173 55.731 56.048 -0.241 0.000 1.216 159 H CB 1.910 31.741 29.762 0.115 0.000 1.529 159 H HN 0.722 nan 8.280 nan 0.000 0.519 160 A N 4.027 126.436 122.820 -0.685 0.000 2.289 160 A HA 0.692 5.012 4.320 0.000 0.000 0.298 160 A C 0.591 177.852 177.584 -0.539 0.000 1.208 160 A CA 0.337 52.109 52.037 -0.442 0.000 0.845 160 A CB -0.255 18.579 19.000 -0.276 0.000 1.125 160 A HN 1.461 nan 8.150 nan 0.000 0.517 161 G N 1.789 110.511 108.800 -0.129 0.000 2.541 161 G HA2 0.071 4.031 3.960 0.000 0.000 0.686 161 G HA3 0.071 4.031 3.960 0.000 0.000 0.686 161 G C -1.047 174.039 174.900 0.309 0.000 1.286 161 G CA -0.622 44.524 45.100 0.077 0.000 0.894 161 G HN 0.793 nan 8.290 nan 0.000 0.575 162 D N -0.239 120.318 120.400 0.261 0.000 2.455 162 D HA 0.333 4.973 4.640 0.000 0.000 0.241 162 D C 0.665 177.074 176.300 0.181 0.000 1.138 162 D CA 0.034 54.159 54.000 0.207 0.000 0.877 162 D CB 1.308 42.191 40.800 0.138 0.000 1.187 162 D HN 0.337 nan 8.370 nan 0.000 0.451 163 L N 3.247 124.563 121.223 0.154 0.000 2.380 163 L HA 0.194 4.534 4.340 0.000 0.000 0.273 163 L C 0.148 177.069 176.870 0.084 0.000 1.138 163 L CA 0.147 55.062 54.840 0.124 0.000 0.832 163 L CB 0.201 42.371 42.059 0.186 0.000 1.124 163 L HN 0.550 nan 8.230 nan 0.000 0.454 164 N N 2.720 121.397 118.700 -0.038 0.000 3.106 164 N HA 0.501 5.242 4.740 0.000 0.000 0.253 164 N C -2.777 172.417 175.510 -0.527 0.000 1.506 164 N CA -1.356 51.439 53.050 -0.425 0.000 0.876 164 N CB 0.751 39.087 38.487 -0.251 0.000 1.452 164 N HN 0.070 nan 8.380 nan 0.000 0.542 165 P HA 0.010 nan 4.420 nan 0.000 0.217 165 P C 1.190 178.471 177.300 -0.031 0.000 1.151 165 P CA 1.195 64.094 63.100 -0.335 0.000 0.828 165 P CB 0.293 31.810 31.700 -0.304 0.000 0.788 166 R N -0.231 120.221 120.500 -0.081 0.000 2.103 166 R HA -0.128 4.212 4.340 0.000 0.000 0.234 166 R C 2.073 178.364 176.300 -0.015 0.000 1.132 166 R CA 1.933 58.013 56.100 -0.033 0.000 0.925 166 R CB -1.419 28.856 30.300 -0.041 0.000 0.842 166 R HN 0.040 nan 8.270 nan 0.000 0.430 167 V N 0.599 120.494 119.914 -0.031 0.000 2.282 167 V HA -0.327 3.793 4.120 0.000 0.000 0.249 167 V C 2.121 178.215 176.094 0.001 0.000 1.057 167 V CA 2.065 64.334 62.300 -0.052 0.000 1.032 167 V CB -0.878 30.835 31.823 -0.182 0.000 0.645 167 V HN 0.578 nan 8.190 nan 0.000 0.447 168 W N 2.058 123.321 121.300 -0.061 0.000 2.354 168 W HA -0.244 4.417 4.660 0.001 0.000 0.315 168 W C 2.623 179.122 176.519 -0.034 0.000 1.206 168 W CA 2.443 59.776 57.345 -0.019 0.000 1.290 168 W CB -0.192 29.340 29.460 0.119 0.000 1.152 168 W HN 0.609 nan 8.180 nan 0.000 0.489 169 E N 0.108 120.284 120.200 -0.040 0.000 2.051 169 E HA -0.265 4.085 4.350 0.000 0.000 0.192 169 E C 1.948 178.439 176.600 -0.181 0.000 0.991 169 E CA 1.597 57.918 56.400 -0.132 0.000 0.799 169 E CB -0.984 28.727 29.700 0.019 0.000 0.748 169 E HN 0.359 nan 8.360 nan 0.000 0.449 170 E N 0.526 120.656 120.200 -0.116 0.000 2.028 170 E HA -0.139 4.211 4.350 0.000 0.000 0.190 170 E C 2.033 178.558 176.600 -0.126 0.000 0.984 170 E CA 1.537 57.882 56.400 -0.092 0.000 0.800 170 E CB 0.183 29.859 29.700 -0.039 0.000 0.758 170 E HN 0.429 nan 8.360 nan 0.000 0.448 171 E N -0.485 119.619 120.200 -0.161 0.000 2.256 171 E HA 0.082 4.432 4.350 0.000 0.000 0.198 171 E C 2.126 178.493 176.600 -0.388 0.000 0.908 171 E CA 0.178 56.481 56.400 -0.162 0.000 0.915 171 E CB 0.357 30.059 29.700 0.003 0.000 0.890 171 E HN 0.188 nan 8.360 nan 0.000 0.484 172 I N 1.393 121.650 120.570 -0.523 0.000 2.494 172 I HA -0.079 4.091 4.170 0.000 0.000 0.250 172 I C 2.581 178.242 176.117 -0.759 0.000 1.112 172 I CA 0.464 61.370 61.300 -0.656 0.000 1.438 172 I CB -0.114 37.632 38.000 -0.423 0.000 1.111 172 I HN -0.035 nan 8.210 nan 0.000 0.431 173 K N 1.694 121.369 120.400 -1.209 0.000 2.044 173 K HA -0.178 4.143 4.320 0.000 0.000 0.210 173 K C -0.605 175.740 176.600 -0.425 0.000 1.049 173 K CA 1.869 57.432 56.287 -1.206 0.000 0.927 173 K CB -0.911 30.879 32.500 -1.184 0.000 0.713 173 K HN 0.168 nan 8.250 nan 0.000 0.443 174 P HA -0.103 nan 4.420 nan 0.000 0.222 174 P C 1.137 178.391 177.300 -0.077 0.000 1.147 174 P CA 1.044 64.057 63.100 -0.145 0.000 0.790 174 P CB 0.081 31.705 31.700 -0.127 0.000 0.780 175 L N -2.346 118.837 121.223 -0.068 0.000 2.209 175 L HA 0.004 4.344 4.340 0.000 0.000 0.207 175 L C 2.446 179.450 176.870 0.223 0.000 1.094 175 L CA 0.763 55.658 54.840 0.092 0.000 0.790 175 L CB -0.693 41.412 42.059 0.078 0.000 0.932 175 L HN 0.138 nan 8.230 nan 0.000 0.447 176 W N 1.800 123.073 121.300 -0.045 0.000 2.381 176 W HA -0.163 4.497 4.660 0.000 0.000 0.301 176 W C 1.956 178.512 176.519 0.062 0.000 1.205 176 W CA 1.610 58.989 57.345 0.057 0.000 1.285 176 W CB 0.048 29.549 29.460 0.068 0.000 1.133 176 W HN 0.223 nan 8.180 nan 0.000 0.521 177 E N 0.355 120.693 120.200 0.230 0.000 2.077 177 E HA -0.263 4.087 4.350 0.000 0.000 0.193 177 E C 2.139 178.723 176.600 -0.026 0.000 0.989 177 E CA 1.532 57.999 56.400 0.112 0.000 0.800 177 E CB -0.436 29.308 29.700 0.074 0.000 0.746 177 E HN 0.162 nan 8.360 nan 0.000 0.452 178 K N 0.407 120.753 120.400 -0.090 0.000 2.032 178 K HA -0.190 4.130 4.320 0.000 0.000 0.209 178 K C 1.293 177.665 176.600 -0.380 0.000 1.048 178 K CA 1.475 57.596 56.287 -0.276 0.000 0.927 178 K CB -0.079 32.164 32.500 -0.429 0.000 0.712 178 K HN 0.156 nan 8.250 nan 0.000 0.441 179 Y N 0.022 120.261 120.300 -0.102 0.000 2.466 179 Y HA 0.157 4.707 4.550 0.000 0.000 0.272 179 Y C 1.999 177.772 175.900 -0.212 0.000 1.169 179 Y CA 0.025 58.041 58.100 -0.139 0.000 1.285 179 Y CB 0.733 39.109 38.460 -0.141 0.000 1.078 179 Y HN 0.062 nan 8.280 nan 0.000 0.523 180 S N -0.388 115.231 115.700 -0.135 0.000 2.456 180 S HA -0.041 4.429 4.470 0.000 0.000 0.224 180 S C 2.370 176.930 174.600 -0.067 0.000 1.035 180 S CA 0.914 59.020 58.200 -0.157 0.000 0.940 180 S CB -0.060 63.040 63.200 -0.167 0.000 0.799 180 S HN 0.495 nan 8.310 nan 0.000 0.508 181 K N 1.663 122.028 120.400 -0.059 0.000 2.288 181 K HA 0.068 4.388 4.320 0.000 0.000 0.201 181 K C 1.000 177.573 176.600 -0.044 0.000 1.048 181 K CA 0.907 57.169 56.287 -0.043 0.000 0.956 181 K CB -0.724 31.747 32.500 -0.050 0.000 0.746 181 K HN 0.539 nan 8.250 nan 0.000 0.461 182 E N 0.622 120.790 120.200 -0.052 0.000 2.705 182 E HA 0.355 4.705 4.350 0.000 0.000 0.272 182 E C -0.027 176.564 176.600 -0.015 0.000 1.528 182 E CA -0.136 56.246 56.400 -0.029 0.000 1.750 182 E CB -0.182 29.511 29.700 -0.012 0.000 1.439 182 E HN 0.614 nan 8.360 nan 0.000 0.449 183 A N 0.000 122.809 122.820 -0.018 0.000 2.254 183 A HA 0.000 4.320 4.320 0.000 0.000 0.244 183 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 183 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 183 A HN 0.000 nan 8.150 nan 0.000 0.486