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 1zce_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANYWLYKSEP FKWSWEXQKA KGETGEEWTG VRNYQARNNX RAXKIGDKGF DATA SEQUENCE FYHSNEGLDV VGIVEVCALS HPDSTAEGDL KWDCVDIRAV CDXPQPVSLK DATA SEQUENCE DVKANPKLEK XSLVTSXRLS VQPVTEEEYL EVCRXGGLAN PPKSPD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.407 177.584 -0.296 0.000 1.274 2 A CA 0.000 51.935 52.037 -0.170 0.000 0.836 2 A CB 0.000 18.898 19.000 -0.170 0.000 0.831 3 N N 0.640 119.068 118.700 -0.454 0.000 2.430 3 N HA 0.679 5.425 4.740 0.010 0.000 0.292 3 N C -1.478 173.373 175.510 -1.098 0.000 1.051 3 N CA 0.188 52.866 53.050 -0.620 0.000 0.917 3 N CB 1.132 39.389 38.487 -0.383 0.000 1.164 3 N HN 0.568 nan 8.380 nan 0.000 0.484 4 Y N -0.026 119.702 120.300 -0.955 0.000 2.524 4 Y HA 0.567 5.121 4.550 0.006 0.000 0.344 4 Y C -0.407 174.797 175.900 -1.159 0.000 1.012 4 Y CA -0.641 56.914 58.100 -0.909 0.000 1.068 4 Y CB 1.598 39.595 38.460 -0.771 0.000 1.249 4 Y HN 0.482 nan 8.280 nan 0.000 0.468 5 W N 1.652 122.869 121.300 -0.138 0.000 3.039 5 W HA 0.767 5.430 4.660 0.006 0.000 0.354 5 W C -1.654 174.734 176.519 -0.218 0.000 1.206 5 W CA -0.897 56.314 57.345 -0.223 0.000 1.134 5 W CB 1.426 30.658 29.460 -0.379 0.000 1.493 5 W HN 0.337 nan 8.180 nan 0.000 0.591 6 L N 1.337 122.524 121.223 -0.060 0.000 2.464 6 L HA 0.590 4.935 4.340 0.010 0.000 0.266 6 L C -2.047 174.674 176.870 -0.249 0.000 0.965 6 L CA -0.761 54.087 54.840 0.013 0.000 0.833 6 L CB 1.457 43.606 42.059 0.150 0.000 1.296 6 L HN 0.455 nan 8.230 nan 0.000 0.405 7 Y N 3.400 123.756 120.300 0.093 0.000 2.331 7 Y HA 0.472 5.030 4.550 0.013 0.000 0.334 7 Y C -0.297 175.665 175.900 0.104 0.000 0.960 7 Y CA -0.868 57.242 58.100 0.018 0.000 1.130 7 Y CB 1.534 39.785 38.460 -0.349 0.000 1.164 7 Y HN 0.323 nan 8.280 nan 0.000 0.458 8 K N 1.864 122.467 120.400 0.339 0.000 2.205 8 K HA 0.590 4.916 4.320 0.010 0.000 0.279 8 K C -0.370 176.435 176.600 0.343 0.000 1.027 8 K CA -0.501 55.994 56.287 0.347 0.000 0.932 8 K CB 1.448 34.129 32.500 0.301 0.000 1.032 8 K HN 0.564 nan 8.250 nan 0.000 0.466 9 S N 2.237 118.078 115.700 0.236 0.000 2.614 9 S HA 0.135 4.611 4.470 0.010 0.000 0.275 9 S C -1.363 173.386 174.600 0.248 0.000 1.161 9 S CA -0.856 57.497 58.200 0.255 0.000 0.969 9 S CB 0.931 64.275 63.200 0.239 0.000 1.059 9 S HN 0.492 nan 8.310 nan 0.000 0.482 10 E N 5.347 125.664 120.200 0.196 0.000 2.180 10 E HA 0.171 4.526 4.350 0.010 0.000 0.283 10 E C -1.477 175.201 176.600 0.130 0.000 1.061 10 E CA -1.993 54.489 56.400 0.136 0.000 0.861 10 E CB 0.916 30.686 29.700 0.117 0.000 1.056 10 E HN 0.436 nan 8.360 nan 0.000 0.407 11 P HA -0.227 nan 4.420 nan 0.000 0.218 11 P C 1.106 178.407 177.300 0.002 0.000 1.146 11 P CA 1.157 64.144 63.100 -0.189 0.000 0.813 11 P CB 0.101 31.447 31.700 -0.590 0.000 0.778 12 F N 1.120 121.041 119.950 -0.049 0.000 2.234 12 F HA -0.081 4.452 4.527 0.011 0.000 0.299 12 F C 2.100 177.919 175.800 0.031 0.000 1.087 12 F CA 1.543 59.534 58.000 -0.015 0.000 1.340 12 F CB -0.133 38.859 39.000 -0.013 0.000 1.031 12 F HN -0.195 nan 8.300 nan 0.000 0.500 13 K N -1.717 118.854 120.400 0.285 0.000 2.121 13 K HA -0.037 4.289 4.320 0.010 0.000 0.203 13 K C -0.012 176.784 176.600 0.327 0.000 1.041 13 K CA 0.613 57.055 56.287 0.258 0.000 0.969 13 K CB 0.273 32.909 32.500 0.227 0.000 0.799 13 K HN 0.172 nan 8.250 nan 0.000 0.456 14 W N 2.681 124.043 121.300 0.104 0.000 2.664 14 W HA 0.204 4.868 4.660 0.007 0.000 0.314 14 W C -1.036 175.702 176.519 0.364 0.000 1.010 14 W CA -0.619 56.838 57.345 0.186 0.000 1.306 14 W CB 1.396 30.959 29.460 0.172 0.000 1.254 14 W HN -0.014 nan 8.180 nan 0.000 0.404 15 S N 3.418 119.055 115.700 -0.105 0.000 2.693 15 S HA 0.197 4.672 4.470 0.010 0.000 0.276 15 S C 0.837 175.466 174.600 0.049 0.000 1.192 15 S CA -0.664 57.605 58.200 0.114 0.000 0.994 15 S CB 1.403 64.580 63.200 -0.038 0.000 1.012 15 S HN 0.721 nan 8.310 nan 0.000 0.550 16 W N 1.450 122.831 121.300 0.135 0.000 2.342 16 W HA -0.084 4.580 4.660 0.006 0.000 0.297 16 W C 0.432 176.706 176.519 -0.409 0.000 1.213 16 W CA 0.904 57.938 57.345 -0.518 0.000 1.251 16 W CB -0.146 29.089 29.460 -0.374 0.000 1.136 16 W HN 0.679 nan 8.180 nan 0.000 0.526 20 K N 0.537 120.487 120.400 -0.750 0.000 2.097 20 K HA 0.064 4.390 4.320 0.010 0.000 0.206 20 K C 1.755 178.154 176.600 -0.336 0.000 1.049 20 K CA 1.230 57.135 56.287 -0.637 0.000 0.933 20 K CB -0.099 31.905 32.500 -0.827 0.000 0.717 20 K HN 0.318 nan 8.250 nan 0.000 0.442 21 A N 1.653 124.293 122.820 -0.300 0.000 2.019 21 A HA -0.150 4.176 4.320 0.010 0.000 0.219 21 A C 1.755 179.292 177.584 -0.077 0.000 1.164 21 A CA 1.323 53.256 52.037 -0.174 0.000 0.644 21 A CB -0.135 18.762 19.000 -0.172 0.000 0.805 21 A HN 0.058 nan 8.150 nan 0.000 0.449 22 K N -0.597 119.788 120.400 -0.026 0.000 2.288 22 K HA 0.084 4.410 4.320 0.010 0.000 0.201 22 K C 1.477 178.089 176.600 0.019 0.000 1.048 22 K CA 0.715 57.040 56.287 0.064 0.000 0.956 22 K CB -1.101 31.514 32.500 0.192 0.000 0.746 22 K HN 0.663 nan 8.250 nan 0.000 0.461 23 G N 2.049 110.830 108.800 -0.031 0.000 2.574 23 G HA2 -0.413 3.553 3.960 0.010 0.000 0.282 23 G HA3 -0.413 3.553 3.960 0.010 0.000 0.282 23 G C 0.738 175.637 174.900 -0.000 0.000 1.257 23 G CA 0.904 45.986 45.100 -0.031 0.000 0.956 23 G HN 0.355 nan 8.290 nan 0.000 0.560 24 E N -1.172 119.030 120.200 0.003 0.000 2.333 24 E HA 0.020 4.376 4.350 0.010 0.000 0.198 24 E C 2.183 178.796 176.600 0.023 0.000 1.007 24 E CA 2.247 58.655 56.400 0.014 0.000 0.845 24 E CB -0.696 29.010 29.700 0.010 0.000 0.766 24 E HN 0.491 nan 8.360 nan 0.000 0.507 25 T N 0.110 114.679 114.554 0.025 0.000 2.833 25 T HA 0.103 4.459 4.350 0.010 0.000 0.269 25 T C 1.086 175.816 174.700 0.049 0.000 1.054 25 T CA 1.076 63.196 62.100 0.032 0.000 1.135 25 T CB -0.799 68.090 68.868 0.034 0.000 0.869 25 T HN 0.655 nan 8.240 nan 0.000 0.466 26 G N 1.058 109.899 108.800 0.067 0.000 2.741 26 G HA2 -0.117 3.849 3.960 0.010 0.000 0.222 26 G HA3 -0.117 3.849 3.960 0.010 0.000 0.222 26 G C -0.636 174.345 174.900 0.135 0.000 1.364 26 G CA -0.136 45.023 45.100 0.097 0.000 0.866 26 G HN 0.553 nan 8.290 nan 0.000 0.555 27 E N -0.553 119.744 120.200 0.163 0.000 2.290 27 E HA 0.519 4.875 4.350 0.010 0.000 0.274 27 E C -0.283 176.407 176.600 0.149 0.000 0.889 27 E CA -0.484 56.000 56.400 0.140 0.000 0.760 27 E CB 1.324 31.155 29.700 0.219 0.000 1.206 27 E HN 0.688 nan 8.360 nan 0.000 0.419 28 E N 4.513 124.759 120.200 0.077 0.000 2.366 28 E HA -0.044 4.312 4.350 0.010 0.000 0.266 28 E C -0.716 175.954 176.600 0.116 0.000 1.015 28 E CA -0.275 56.202 56.400 0.129 0.000 0.906 28 E CB 0.518 30.279 29.700 0.102 0.000 0.979 28 E HN 0.611 nan 8.360 nan 0.000 0.443 29 W N 7.612 128.861 121.300 -0.085 0.000 1.518 29 W HA 0.037 4.703 4.660 0.011 0.000 0.426 29 W C -0.089 176.364 176.519 -0.109 0.000 0.675 29 W CA -0.554 56.731 57.345 -0.100 0.000 1.936 29 W CB 0.057 29.495 29.460 -0.037 0.000 1.749 29 W HN 0.571 nan 8.180 nan 0.000 0.247 30 T N -1.704 112.678 114.554 -0.287 0.000 2.788 30 T HA 0.448 4.804 4.350 0.010 0.000 0.287 30 T C 1.262 175.737 174.700 -0.376 0.000 1.007 30 T CA 0.633 62.571 62.100 -0.269 0.000 1.005 30 T CB 1.679 70.415 68.868 -0.220 0.000 1.012 30 T HN 0.593 nan 8.240 nan 0.000 0.530 31 G N -0.433 108.184 108.800 -0.305 0.000 2.176 31 G HA2 -0.229 3.737 3.960 0.010 0.000 0.253 31 G HA3 -0.229 3.737 3.960 0.010 0.000 0.253 31 G C 0.113 174.788 174.900 -0.375 0.000 0.979 31 G CA -0.065 44.835 45.100 -0.334 0.000 0.641 31 G HN 1.088 nan 8.290 nan 0.000 0.530 32 V N 2.080 121.785 119.914 -0.348 0.000 2.470 32 V HA 0.437 4.563 4.120 0.010 0.000 0.276 32 V C 0.876 176.569 176.094 -0.668 0.000 1.040 32 V CA 0.108 62.208 62.300 -0.333 0.000 1.008 32 V CB 1.170 32.917 31.823 -0.126 0.000 0.990 32 V HN 0.308 nan 8.190 nan 0.000 0.477 33 R N 3.806 123.852 120.500 -0.757 0.000 2.834 33 R HA 0.310 4.656 4.340 0.010 0.000 0.362 33 R C -0.270 175.589 176.300 -0.735 0.000 1.147 33 R CA -0.165 55.129 56.100 -1.343 0.000 1.125 33 R CB 0.131 29.857 30.300 -0.956 0.000 1.361 33 R HN 0.686 nan 8.270 nan 0.000 0.598 34 N N 0.247 118.705 118.700 -0.404 0.000 2.352 34 N HA 0.128 4.873 4.740 0.010 0.000 0.291 34 N C 0.435 175.989 175.510 0.074 0.000 1.040 34 N CA -0.236 52.739 53.050 -0.126 0.000 0.864 34 N CB 1.099 39.551 38.487 -0.057 0.000 1.440 34 N HN -0.008 nan 8.380 nan 0.000 0.483 35 Y N 1.665 122.144 120.300 0.298 0.000 2.128 35 Y HA -0.239 4.317 4.550 0.010 0.000 0.284 35 Y C 2.467 178.450 175.900 0.139 0.000 1.154 35 Y CA 1.411 59.648 58.100 0.229 0.000 1.149 35 Y CB 0.092 38.628 38.460 0.127 0.000 0.976 35 Y HN 0.605 nan 8.280 nan 0.000 0.505 36 Q N 0.882 120.834 119.800 0.253 0.000 2.084 36 Q HA -0.151 4.195 4.340 0.010 0.000 0.202 36 Q C 2.251 178.324 176.000 0.122 0.000 0.978 36 Q CA 1.844 57.743 55.803 0.161 0.000 0.844 36 Q CB -0.564 28.250 28.738 0.127 0.000 0.898 36 Q HN 0.395 nan 8.270 nan 0.000 0.426 37 A N 0.738 123.622 122.820 0.106 0.000 1.902 37 A HA -0.186 4.140 4.320 0.010 0.000 0.217 37 A C 2.204 179.830 177.584 0.070 0.000 1.181 37 A CA 1.597 53.677 52.037 0.073 0.000 0.623 37 A CB -0.702 18.335 19.000 0.060 0.000 0.818 37 A HN 0.441 nan 8.150 nan 0.000 0.443 38 R N -0.216 120.360 120.500 0.126 0.000 2.073 38 R HA -0.173 4.173 4.340 0.010 0.000 0.234 38 R C 1.581 177.930 176.300 0.082 0.000 1.134 38 R CA 1.863 58.050 56.100 0.144 0.000 0.952 38 R CB -0.378 30.098 30.300 0.293 0.000 0.850 38 R HN 0.501 nan 8.270 nan 0.000 0.433 39 N N 0.777 119.537 118.700 0.100 0.000 2.244 39 N HA -0.098 4.648 4.740 0.010 0.000 0.183 39 N C 0.255 175.764 175.510 -0.001 0.000 1.016 39 N CA 0.739 53.824 53.050 0.058 0.000 0.866 39 N CB -0.476 38.061 38.487 0.085 0.000 0.980 39 N HN 0.341 nan 8.380 nan 0.000 0.430 46 I N 1.920 122.495 120.570 0.007 0.000 2.752 46 I HA -0.022 4.154 4.170 0.010 0.000 0.289 46 I C 1.504 177.626 176.117 0.008 0.000 1.197 46 I CA 1.888 63.193 61.300 0.009 0.000 1.432 46 I CB -0.355 37.651 38.000 0.011 0.000 1.359 46 I HN 1.043 nan 8.210 nan 0.000 0.571 47 G N 5.267 114.074 108.800 0.011 0.000 2.217 47 G HA2 -0.213 3.753 3.960 0.010 0.000 0.246 47 G HA3 -0.213 3.753 3.960 0.010 0.000 0.246 47 G C 0.189 175.086 174.900 -0.005 0.000 0.990 47 G CA -0.217 44.888 45.100 0.008 0.000 0.627 47 G HN 0.538 nan 8.290 nan 0.000 0.522 48 D N 1.929 122.333 120.400 0.007 0.000 2.493 48 D HA 0.402 5.048 4.640 0.010 0.000 0.240 48 D C 0.791 177.118 176.300 0.045 0.000 1.142 48 D CA 0.512 54.516 54.000 0.006 0.000 0.872 48 D CB 0.672 41.587 40.800 0.193 0.000 1.173 48 D HN 0.177 nan 8.370 nan 0.000 0.467 49 K N 1.094 121.447 120.400 -0.077 0.000 2.098 49 K HA 0.789 5.115 4.320 0.010 0.000 0.258 49 K C 0.447 177.112 176.600 0.108 0.000 0.973 49 K CA -0.828 55.480 56.287 0.035 0.000 0.898 49 K CB 1.863 34.381 32.500 0.030 0.000 1.057 49 K HN 0.538 nan 8.250 nan 0.000 0.447 50 G N 0.574 109.512 108.800 0.230 0.000 2.608 50 G HA2 0.559 4.525 3.960 0.010 0.000 0.291 50 G HA3 0.559 4.525 3.960 0.010 0.000 0.291 50 G C -1.670 173.400 174.900 0.284 0.000 1.425 50 G CA -0.666 44.588 45.100 0.257 0.000 0.787 50 G HN 0.184 nan 8.290 nan 0.000 0.484 51 F N 0.077 120.273 119.950 0.410 0.000 2.399 51 F HA 0.599 5.130 4.527 0.006 0.000 0.334 51 F C -0.113 175.896 175.800 0.348 0.000 1.097 51 F CA -1.245 56.930 58.000 0.293 0.000 1.076 51 F CB 1.697 40.814 39.000 0.195 0.000 1.162 51 F HN 0.278 nan 8.300 nan 0.000 0.495 52 F N 4.622 124.734 119.950 0.271 0.000 2.361 52 F HA 0.353 4.891 4.527 0.018 0.000 0.364 52 F C -1.172 174.698 175.800 0.117 0.000 1.120 52 F CA -1.027 57.081 58.000 0.181 0.000 1.102 52 F CB 0.288 39.282 39.000 -0.010 0.000 1.183 52 F HN 0.387 nan 8.300 nan 0.000 0.476 53 Y N 5.963 126.272 120.300 0.015 0.000 2.341 53 Y HA 0.378 4.933 4.550 0.008 0.000 0.338 53 Y C -0.657 175.307 175.900 0.106 0.000 0.965 53 Y CA -0.808 57.314 58.100 0.035 0.000 1.108 53 Y CB 0.625 39.122 38.460 0.062 0.000 1.180 53 Y HN 0.579 nan 8.280 nan 0.000 0.458 54 H N 4.305 123.130 119.070 -0.408 0.000 2.800 54 H HA 0.289 4.851 4.556 0.010 0.000 0.291 54 H C -0.063 174.965 175.328 -0.500 0.000 1.076 54 H CA -0.316 55.573 56.048 -0.265 0.000 1.452 54 H CB 0.764 30.454 29.762 -0.120 0.000 1.461 54 H HN 0.728 nan 8.280 nan 0.000 0.488 55 S N 2.703 118.409 115.700 0.009 0.000 2.681 55 S HA 0.196 4.672 4.470 0.010 0.000 0.299 55 S C 0.823 175.467 174.600 0.074 0.000 1.113 55 S CA -0.364 57.903 58.200 0.112 0.000 1.013 55 S CB 2.303 65.671 63.200 0.281 0.000 1.076 55 S HN 1.074 nan 8.310 nan 0.000 0.534 56 N N 0.277 119.027 118.700 0.083 0.000 2.157 56 N HA -0.245 4.501 4.740 0.010 0.000 0.216 56 N C -0.592 174.932 175.510 0.023 0.000 0.367 56 N CA 1.926 55.003 53.050 0.045 0.000 4.226 56 N CB -1.187 37.318 38.487 0.029 0.000 0.776 56 N HN 0.900 nan 8.380 nan 0.000 0.227 57 E N -0.956 119.250 120.200 0.010 0.000 2.263 57 E HA 0.476 4.832 4.350 0.010 0.000 0.264 57 E C 0.648 177.238 176.600 -0.016 0.000 0.923 57 E CA -0.150 56.250 56.400 -0.000 0.000 0.802 57 E CB 1.758 31.461 29.700 0.006 0.000 1.228 57 E HN 0.577 nan 8.360 nan 0.000 0.417 58 G N 1.426 110.225 108.800 -0.002 0.000 4.039 58 G HA2 -0.381 3.585 3.960 0.010 0.000 0.220 58 G HA3 -0.381 3.585 3.960 0.010 0.000 0.220 58 G C 0.541 175.414 174.900 -0.046 0.000 1.391 58 G CA 0.068 45.177 45.100 0.015 0.000 0.920 58 G HN 0.659 nan 8.290 nan 0.000 0.599 59 L N 0.747 121.878 121.223 -0.153 0.000 3.597 59 L HA -0.110 4.236 4.340 0.010 0.000 0.440 59 L C -0.344 176.405 176.870 -0.202 0.000 1.277 59 L CA 1.114 55.831 54.840 -0.205 0.000 0.852 59 L CB -2.079 39.996 42.059 0.027 0.000 1.708 59 L HN 1.039 nan 8.230 nan 0.000 0.885 60 D N -2.182 117.958 120.400 -0.434 0.000 2.609 60 D HA 0.520 5.166 4.640 0.010 0.000 0.239 60 D C -0.316 175.864 176.300 -0.200 0.000 1.229 60 D CA -0.633 53.263 54.000 -0.173 0.000 0.808 60 D CB 1.709 42.452 40.800 -0.095 0.000 1.448 60 D HN -0.170 nan 8.370 nan 0.000 0.433 61 V N 1.286 121.173 119.914 -0.045 0.000 2.405 61 V HA 0.213 4.339 4.120 0.010 0.000 0.264 61 V C 1.424 177.368 176.094 -0.251 0.000 1.048 61 V CA -0.249 61.984 62.300 -0.111 0.000 0.966 61 V CB 0.858 32.488 31.823 -0.322 0.000 1.015 61 V HN 0.615 nan 8.190 nan 0.000 0.477 62 V N 2.155 121.853 119.914 -0.360 0.000 3.661 62 V HA 0.732 4.857 4.120 0.010 0.000 0.271 62 V C 0.723 176.266 176.094 -0.917 0.000 1.315 62 V CA 0.784 62.753 62.300 -0.552 0.000 1.072 62 V CB 0.076 31.513 31.823 -0.643 0.000 0.830 62 V HN 0.858 nan 8.190 nan 0.000 0.443 63 G N -0.366 107.888 108.800 -0.910 0.000 2.559 63 G HA2 0.653 4.619 3.960 0.010 0.000 0.291 63 G HA3 0.653 4.619 3.960 0.010 0.000 0.291 63 G C -1.823 172.861 174.900 -0.361 0.000 1.424 63 G CA -0.797 43.642 45.100 -1.103 0.000 0.786 63 G HN 0.134 nan 8.290 nan 0.000 0.485 64 I N 0.627 121.149 120.570 -0.079 0.000 2.474 64 I HA 0.591 4.767 4.170 0.010 0.000 0.294 64 I C 0.276 176.565 176.117 0.286 0.000 1.005 64 I CA -1.118 60.312 61.300 0.217 0.000 1.113 64 I CB 1.918 40.076 38.000 0.263 0.000 1.289 64 I HN 0.507 nan 8.210 nan 0.000 0.436 65 V N 2.541 122.624 119.914 0.282 0.000 3.155 65 V HA 0.769 4.895 4.120 0.010 0.000 0.313 65 V C -0.846 175.338 176.094 0.149 0.000 1.162 65 V CA -0.603 61.830 62.300 0.222 0.000 1.048 65 V CB 1.990 33.892 31.823 0.132 0.000 1.092 65 V HN 0.903 nan 8.190 nan 0.000 0.447 66 E N -0.025 120.222 120.200 0.079 0.000 2.383 66 E HA 0.675 5.031 4.350 0.010 0.000 0.275 66 E C -1.671 174.932 176.600 0.005 0.000 0.918 66 E CA -1.019 55.417 56.400 0.060 0.000 0.764 66 E CB 2.374 32.114 29.700 0.066 0.000 1.252 66 E HN 0.493 nan 8.360 nan 0.000 0.449 67 V N 1.777 121.697 119.914 0.011 0.000 2.508 67 V HA 0.019 4.144 4.120 0.010 0.000 0.281 67 V C 0.855 176.953 176.094 0.006 0.000 1.041 67 V CA -0.242 62.050 62.300 -0.013 0.000 1.016 67 V CB 0.392 32.207 31.823 -0.013 0.000 0.984 67 V HN 1.015 nan 8.190 nan 0.000 0.478 68 C N 2.270 121.578 119.300 0.013 0.000 3.336 68 C HA 0.821 5.287 4.460 0.010 0.000 0.291 68 C C 0.635 175.645 174.990 0.033 0.000 1.363 68 C CA -0.193 58.840 59.018 0.024 0.000 1.737 68 C CB -1.005 26.751 27.740 0.028 0.000 2.274 68 C HN 0.948 nan 8.230 nan 0.000 0.663 69 A N 0.931 123.780 122.820 0.049 0.000 2.491 69 A HA 0.666 4.992 4.320 0.010 0.000 0.293 69 A C -0.778 176.866 177.584 0.100 0.000 1.047 69 A CA -0.378 51.706 52.037 0.078 0.000 0.735 69 A CB 0.546 19.610 19.000 0.107 0.000 1.281 69 A HN 0.372 nan 8.150 nan 0.000 0.398 70 L N 1.225 122.500 121.223 0.088 0.000 2.476 70 L HA 0.229 4.575 4.340 0.010 0.000 0.264 70 L C 1.090 178.028 176.870 0.113 0.000 1.224 70 L CA -0.386 54.494 54.840 0.067 0.000 0.821 70 L CB 0.636 42.722 42.059 0.046 0.000 1.101 70 L HN 0.770 nan 8.230 nan 0.000 0.488 71 S N 0.853 116.571 115.700 0.030 0.000 2.626 71 S HA 0.017 4.493 4.470 0.010 0.000 0.303 71 S C -0.290 174.337 174.600 0.044 0.000 1.256 71 S CA 0.006 58.194 58.200 -0.019 0.000 1.069 71 S CB -0.521 62.662 63.200 -0.029 0.000 0.807 71 S HN 0.665 nan 8.310 nan 0.000 0.500 72 H N 0.625 119.715 119.070 0.033 0.000 3.008 72 H HA 0.475 5.036 4.556 0.009 0.000 0.354 72 H C -3.539 171.816 175.328 0.046 0.000 1.252 72 H CA -2.655 53.412 56.048 0.032 0.000 1.117 72 H CB 0.354 30.130 29.762 0.025 0.000 1.857 72 H HN 0.198 nan 8.280 nan 0.000 0.547 73 P HA -0.094 nan 4.420 nan 0.000 0.262 73 P C -0.015 177.357 177.300 0.119 0.000 1.182 73 P CA 0.471 63.640 63.100 0.114 0.000 0.761 73 P CB 0.360 32.133 31.700 0.122 0.000 0.795 74 D N 2.330 122.768 120.400 0.062 0.000 2.358 74 D HA -0.030 4.616 4.640 0.010 0.000 0.258 74 D C 1.081 177.423 176.300 0.071 0.000 1.223 74 D CA 0.327 54.350 54.000 0.039 0.000 0.886 74 D CB 0.567 41.389 40.800 0.037 0.000 1.120 74 D HN 0.261 nan 8.370 nan 0.000 0.482 75 S N 1.754 117.503 115.700 0.082 0.000 2.465 75 S HA -0.198 4.278 4.470 0.010 0.000 0.241 75 S C 1.546 176.159 174.600 0.022 0.000 1.000 75 S CA 1.481 59.716 58.200 0.058 0.000 0.964 75 S CB -0.473 62.757 63.200 0.051 0.000 0.763 75 S HN 0.568 nan 8.310 nan 0.000 0.512 76 T N -2.631 111.922 114.554 -0.002 0.000 3.086 76 T HA 0.569 4.925 4.350 0.010 0.000 0.250 76 T C 1.144 175.840 174.700 -0.007 0.000 1.074 76 T CA 0.187 62.272 62.100 -0.025 0.000 0.988 76 T CB 0.153 68.976 68.868 -0.074 0.000 0.988 76 T HN 0.452 nan 8.240 nan 0.000 0.530 77 A N 2.147 124.990 122.820 0.038 0.000 2.411 77 A HA 0.452 4.777 4.320 0.010 0.000 0.251 77 A C 0.652 178.293 177.584 0.095 0.000 1.317 77 A CA 0.085 52.181 52.037 0.099 0.000 0.904 77 A CB -0.895 18.231 19.000 0.211 0.000 0.993 77 A HN 0.739 nan 8.150 nan 0.000 0.504 78 E N -1.841 118.393 120.200 0.055 0.000 2.149 78 E HA -0.131 4.225 4.350 0.010 0.000 0.191 78 E C 0.747 177.377 176.600 0.050 0.000 1.384 78 E CA 1.062 57.489 56.400 0.045 0.000 0.698 78 E CB -2.770 26.953 29.700 0.038 0.000 1.086 78 E HN 1.684 nan 8.360 nan 0.000 0.338 79 G N -0.279 108.553 108.800 0.054 0.000 2.258 79 G HA2 -0.388 3.578 3.960 0.010 0.000 0.274 79 G HA3 -0.388 3.578 3.960 0.010 0.000 0.274 79 G C 0.197 175.125 174.900 0.048 0.000 1.021 79 G CA 0.193 45.322 45.100 0.048 0.000 0.798 79 G HN 0.781 nan 8.290 nan 0.000 0.507 80 D N -1.159 119.282 120.400 0.070 0.000 2.346 80 D HA 0.375 5.020 4.640 0.010 0.000 0.249 80 D C 1.602 177.913 176.300 0.018 0.000 1.308 80 D CA -0.257 53.775 54.000 0.053 0.000 0.987 80 D CB 0.483 41.351 40.800 0.113 0.000 1.114 80 D HN 0.072 nan 8.370 nan 0.000 0.529 81 L N -0.277 120.921 121.223 -0.041 0.000 2.653 81 L HA 0.137 4.482 4.340 0.010 0.000 0.230 81 L C 1.737 178.539 176.870 -0.114 0.000 1.055 81 L CA 0.061 54.866 54.840 -0.057 0.000 0.880 81 L CB 0.006 42.029 42.059 -0.060 0.000 1.195 81 L HN 0.414 nan 8.230 nan 0.000 0.492 82 K N -1.515 118.726 120.400 -0.264 0.000 2.404 82 K HA 0.006 4.331 4.320 0.010 0.000 0.194 82 K C -0.446 175.893 176.600 -0.436 0.000 1.023 82 K CA -0.154 55.888 56.287 -0.408 0.000 1.094 82 K CB -0.019 32.131 32.500 -0.582 0.000 0.841 82 K HN 0.153 nan 8.250 nan 0.000 0.523 83 W N 3.259 124.571 121.300 0.020 0.000 2.296 83 W HA 0.231 4.897 4.660 0.009 0.000 0.316 83 W C -1.003 175.497 176.519 -0.032 0.000 1.022 83 W CA -0.970 56.367 57.345 -0.014 0.000 1.324 83 W CB 1.020 30.459 29.460 -0.035 0.000 1.227 83 W HN 0.145 nan 8.180 nan 0.000 0.409 84 D N 1.681 122.213 120.400 0.219 0.000 2.531 84 D HA 0.757 5.403 4.640 0.010 0.000 0.244 84 D C -0.437 175.855 176.300 -0.013 0.000 1.090 84 D CA -0.589 53.440 54.000 0.047 0.000 0.989 84 D CB 1.267 42.075 40.800 0.012 0.000 1.433 84 D HN 0.284 nan 8.370 nan 0.000 0.492 85 C N -1.311 117.875 119.300 -0.190 0.000 3.321 85 C HA 0.858 5.323 4.460 0.010 0.000 0.329 85 C C -0.149 174.681 174.990 -0.267 0.000 1.394 85 C CA -0.694 58.236 59.018 -0.147 0.000 1.291 85 C CB 0.505 28.212 27.740 -0.055 0.000 1.606 85 C HN 0.844 nan 8.230 nan 0.000 0.463 86 V N -1.086 118.794 119.914 -0.057 0.000 3.336 86 V HA 0.805 4.930 4.120 0.010 0.000 0.314 86 V C -0.765 175.394 176.094 0.110 0.000 1.088 86 V CA 0.013 62.318 62.300 0.007 0.000 1.033 86 V CB 1.202 33.018 31.823 -0.011 0.000 1.181 86 V HN 0.922 nan 8.190 nan 0.000 0.449 87 D N 0.675 121.156 120.400 0.134 0.000 2.350 87 D HA 0.741 5.387 4.640 0.010 0.000 0.245 87 D C -0.391 175.928 176.300 0.031 0.000 1.036 87 D CA -0.042 54.041 54.000 0.139 0.000 0.848 87 D CB 1.870 42.759 40.800 0.149 0.000 1.307 87 D HN 0.920 nan 8.370 nan 0.000 0.469 88 I N -1.885 118.684 120.570 -0.002 0.000 2.892 88 I HA 0.756 4.932 4.170 0.010 0.000 0.306 88 I C -0.875 175.252 176.117 0.018 0.000 1.078 88 I CA -1.192 60.046 61.300 -0.102 0.000 1.032 88 I CB 2.465 40.197 38.000 -0.446 0.000 1.229 88 I HN 0.269 nan 8.210 nan 0.000 0.435 89 R N 3.283 123.798 120.500 0.024 0.000 2.774 89 R HA 0.843 5.188 4.340 0.010 0.000 0.272 89 R C -1.149 175.206 176.300 0.092 0.000 1.000 89 R CA -0.877 55.263 56.100 0.068 0.000 0.906 89 R CB 1.688 32.019 30.300 0.050 0.000 1.227 89 R HN 0.843 nan 8.270 nan 0.000 0.468 90 A N 1.414 124.273 122.820 0.066 0.000 2.462 90 A HA 0.373 4.699 4.320 0.010 0.000 0.243 90 A C 0.506 178.176 177.584 0.143 0.000 1.076 90 A CA -0.457 51.652 52.037 0.121 0.000 0.773 90 A CB 0.723 19.609 19.000 -0.190 0.000 1.010 90 A HN 0.565 nan 8.150 nan 0.000 0.493 91 V N 0.702 120.763 119.914 0.245 0.000 2.854 91 V HA 0.132 4.258 4.120 0.010 0.000 0.236 91 V C 0.665 176.876 176.094 0.195 0.000 1.157 91 V CA 1.323 63.732 62.300 0.182 0.000 1.187 91 V CB -0.087 31.847 31.823 0.185 0.000 0.949 91 V HN 1.419 nan 8.190 nan 0.000 0.488 92 C N -1.776 117.696 119.300 0.286 0.000 3.292 92 C HA 0.544 5.010 4.460 0.010 0.000 0.338 92 C C -1.096 174.110 174.990 0.360 0.000 1.323 92 C CA -1.231 57.944 59.018 0.263 0.000 1.232 92 C CB 0.799 28.637 27.740 0.163 0.000 1.517 92 C HN 0.347 nan 8.230 nan 0.000 0.470 96 Q N 0.866 120.638 119.800 -0.045 0.000 2.454 96 Q HA 0.457 4.803 4.340 0.010 0.000 0.255 96 Q C -2.761 173.192 176.000 -0.077 0.000 1.034 96 Q CA -1.277 54.497 55.803 -0.049 0.000 0.736 96 Q CB 1.403 30.116 28.738 -0.042 0.000 1.210 96 Q HN 0.105 nan 8.270 nan 0.000 0.500 97 P HA -0.114 nan 4.420 nan 0.000 0.261 97 P C -0.845 176.391 177.300 -0.106 0.000 1.165 97 P CA 0.226 63.255 63.100 -0.118 0.000 0.759 97 P CB 0.530 32.168 31.700 -0.103 0.000 0.772 98 V N 3.733 123.565 119.914 -0.137 0.000 2.364 98 V HA 0.164 4.289 4.120 0.010 0.000 0.272 98 V C 0.768 176.824 176.094 -0.062 0.000 1.036 98 V CA -0.363 61.867 62.300 -0.116 0.000 0.880 98 V CB 0.662 32.376 31.823 -0.182 0.000 0.991 98 V HN 0.663 nan 8.190 nan 0.000 0.460 99 S N 4.871 120.551 115.700 -0.033 0.000 2.585 99 S HA 0.250 4.726 4.470 0.010 0.000 0.273 99 S C 0.931 175.557 174.600 0.043 0.000 1.339 99 S CA -0.499 57.706 58.200 0.008 0.000 1.028 99 S CB 1.153 64.354 63.200 0.002 0.000 0.906 99 S HN 0.593 nan 8.310 nan 0.000 0.528 100 L N 1.835 123.123 121.223 0.107 0.000 2.083 100 L HA -0.016 4.329 4.340 0.010 0.000 0.209 100 L C 2.467 179.365 176.870 0.048 0.000 1.083 100 L CA 1.979 56.890 54.840 0.118 0.000 0.752 100 L CB -0.896 41.275 42.059 0.187 0.000 0.899 100 L HN 0.980 nan 8.230 nan 0.000 0.433 101 K N -0.703 119.719 120.400 0.037 0.000 2.032 101 K HA -0.214 4.111 4.320 0.010 0.000 0.209 101 K C 1.713 178.316 176.600 0.004 0.000 1.048 101 K CA 1.934 58.232 56.287 0.018 0.000 0.927 101 K CB -0.182 32.327 32.500 0.014 0.000 0.712 101 K HN 0.369 nan 8.250 nan 0.000 0.441 102 D N 0.205 120.603 120.400 -0.004 0.000 2.144 102 D HA -0.123 4.523 4.640 0.010 0.000 0.200 102 D C 1.963 178.249 176.300 -0.023 0.000 0.978 102 D CA 0.874 54.864 54.000 -0.017 0.000 0.833 102 D CB -0.110 40.673 40.800 -0.027 0.000 0.961 102 D HN 0.051 nan 8.370 nan 0.000 0.470 103 V N 1.124 121.024 119.914 -0.024 0.000 2.295 103 V HA -0.223 3.902 4.120 0.010 0.000 0.246 103 V C 2.244 178.325 176.094 -0.023 0.000 1.049 103 V CA 1.530 63.810 62.300 -0.034 0.000 1.024 103 V CB -0.322 31.476 31.823 -0.042 0.000 0.648 103 V HN 0.182 nan 8.190 nan 0.000 0.447 104 K N 0.157 120.549 120.400 -0.013 0.000 2.283 104 K HA -0.035 4.291 4.320 0.010 0.000 0.202 104 K C 1.958 178.552 176.600 -0.009 0.000 1.048 104 K CA 1.224 57.505 56.287 -0.009 0.000 0.948 104 K CB -0.228 32.271 32.500 -0.001 0.000 0.742 104 K HN 0.495 nan 8.250 nan 0.000 0.458 105 A N 1.126 123.939 122.820 -0.011 0.000 2.218 105 A HA -0.013 4.313 4.320 0.010 0.000 0.209 105 A C 0.656 178.232 177.584 -0.014 0.000 1.168 105 A CA -0.004 52.027 52.037 -0.010 0.000 0.804 105 A CB -0.039 18.955 19.000 -0.010 0.000 0.834 105 A HN 0.112 nan 8.150 nan 0.000 0.482 106 N N 1.036 119.725 118.700 -0.018 0.000 2.420 106 N HA 0.172 4.918 4.740 0.010 0.000 0.249 106 N C -1.785 173.715 175.510 -0.016 0.000 1.033 106 N CA -1.968 51.070 53.050 -0.019 0.000 0.944 106 N CB 1.507 39.978 38.487 -0.026 0.000 1.113 106 N HN 0.060 nan 8.380 nan 0.000 0.502 107 P HA -0.142 nan 4.420 nan 0.000 0.219 107 P C 0.386 177.679 177.300 -0.012 0.000 1.146 107 P CA 1.267 64.360 63.100 -0.012 0.000 0.808 107 P CB 0.462 32.156 31.700 -0.010 0.000 0.779 108 K N -0.433 119.958 120.400 -0.014 0.000 2.439 108 K HA 0.059 4.385 4.320 0.010 0.000 0.197 108 K C 1.656 178.248 176.600 -0.013 0.000 1.041 108 K CA 0.637 56.915 56.287 -0.014 0.000 0.970 108 K CB -0.198 32.293 32.500 -0.016 0.000 0.773 108 K HN 0.255 nan 8.250 nan 0.000 0.479 109 L N 0.324 121.538 121.223 -0.014 0.000 2.769 109 L HA 0.133 4.479 4.340 0.010 0.000 0.240 109 L C 1.170 178.032 176.870 -0.014 0.000 1.163 109 L CA -0.072 54.760 54.840 -0.014 0.000 0.962 109 L CB 0.113 42.160 42.059 -0.020 0.000 1.258 109 L HN 0.105 nan 8.230 nan 0.000 0.513 110 E N 1.094 121.287 120.200 -0.012 0.000 2.209 110 E HA -0.126 4.230 4.350 0.010 0.000 0.196 110 E C 0.449 177.043 176.600 -0.010 0.000 0.993 110 E CA 1.014 57.407 56.400 -0.011 0.000 0.819 110 E CB 0.203 29.898 29.700 -0.009 0.000 0.745 110 E HN 0.508 nan 8.360 nan 0.000 0.477 114 L N 3.363 124.547 121.223 -0.065 0.000 2.127 114 L HA 0.073 4.419 4.340 0.010 0.000 0.211 114 L C 1.954 178.761 176.870 -0.105 0.000 1.089 114 L CA 2.720 57.478 54.840 -0.137 0.000 0.757 114 L CB -0.323 41.611 42.059 -0.208 0.000 0.899 114 L HN 0.563 nan 8.230 nan 0.000 0.434 115 V N -5.349 114.529 119.914 -0.061 0.000 3.644 115 V HA 0.130 4.256 4.120 0.010 0.000 0.267 115 V C 1.849 177.931 176.094 -0.020 0.000 1.277 115 V CA 0.897 63.174 62.300 -0.037 0.000 1.096 115 V CB -0.787 31.019 31.823 -0.028 0.000 0.828 115 V HN 0.554 nan 8.190 nan 0.000 0.446 116 T N -2.813 111.730 114.554 -0.018 0.000 3.042 116 T HA 0.242 4.598 4.350 0.010 0.000 0.245 116 T C 1.134 175.833 174.700 -0.002 0.000 1.029 116 T CA 0.747 62.843 62.100 -0.007 0.000 1.120 116 T CB -0.013 68.852 68.868 -0.004 0.000 0.917 116 T HN 0.427 nan 8.240 nan 0.000 0.467 120 L N 2.101 123.342 121.223 0.029 0.000 2.260 120 L HA 0.291 4.637 4.340 0.010 0.000 0.289 120 L C 1.233 178.130 176.870 0.045 0.000 1.057 120 L CA 0.303 55.165 54.840 0.037 0.000 0.811 120 L CB 1.593 43.675 42.059 0.038 0.000 1.184 120 L HN 0.175 nan 8.230 nan 0.000 0.429 121 S N 3.193 118.929 115.700 0.060 0.000 2.501 121 S HA 0.149 4.625 4.470 0.010 0.000 0.220 121 S C 0.391 175.073 174.600 0.135 0.000 0.997 121 S CA -0.009 58.255 58.200 0.107 0.000 0.919 121 S CB 0.061 63.327 63.200 0.110 0.000 0.778 121 S HN 0.297 nan 8.310 nan 0.000 0.523 122 V N 2.118 122.080 119.914 0.079 0.000 2.482 122 V HA 0.497 4.623 4.120 0.010 0.000 0.295 122 V C -0.907 175.186 176.094 -0.001 0.000 1.026 122 V CA -0.676 61.617 62.300 -0.012 0.000 0.856 122 V CB 1.444 33.264 31.823 -0.005 0.000 1.001 122 V HN 0.412 nan 8.190 nan 0.000 0.424 123 Q N 5.875 125.673 119.800 -0.004 0.000 2.433 123 Q HA 0.596 4.942 4.340 0.010 0.000 0.279 123 Q C -2.791 173.324 176.000 0.191 0.000 1.105 123 Q CA -2.060 53.794 55.803 0.086 0.000 0.815 123 Q CB 3.261 32.018 28.738 0.032 0.000 1.403 123 Q HN 0.437 nan 8.270 nan 0.000 0.435 124 P HA 0.275 nan 4.420 nan 0.000 0.279 124 P C -0.986 176.248 177.300 -0.111 0.000 1.252 124 P CA -0.407 62.648 63.100 -0.075 0.000 0.811 124 P CB 1.171 32.810 31.700 -0.101 0.000 1.035 125 V N 1.011 120.788 119.914 -0.228 0.000 2.668 125 V HA 0.257 4.383 4.120 0.010 0.000 0.304 125 V C 0.694 176.712 176.094 -0.127 0.000 1.071 125 V CA -0.587 61.657 62.300 -0.093 0.000 0.894 125 V CB 1.696 33.511 31.823 -0.013 0.000 1.008 125 V HN 0.768 nan 8.190 nan 0.000 0.425 126 T N 0.213 114.725 114.554 -0.070 0.000 2.856 126 T HA 0.162 4.518 4.350 0.010 0.000 0.306 126 T C 1.083 175.747 174.700 -0.060 0.000 1.062 126 T CA 0.327 62.387 62.100 -0.067 0.000 1.083 126 T CB 1.243 70.085 68.868 -0.043 0.000 0.984 126 T HN 0.818 nan 8.240 nan 0.000 0.542 127 E N 0.265 120.432 120.200 -0.055 0.000 2.085 127 E HA -0.209 4.146 4.350 0.010 0.000 0.194 127 E C 1.954 178.493 176.600 -0.102 0.000 0.994 127 E CA 1.208 57.524 56.400 -0.140 0.000 0.801 127 E CB 0.007 29.683 29.700 -0.039 0.000 0.743 127 E HN 0.706 nan 8.360 nan 0.000 0.453 128 E N 0.471 120.644 120.200 -0.046 0.000 2.110 128 E HA -0.189 4.166 4.350 0.010 0.000 0.193 128 E C 1.959 178.552 176.600 -0.012 0.000 0.988 128 E CA 1.014 57.398 56.400 -0.028 0.000 0.804 128 E CB -0.051 29.637 29.700 -0.020 0.000 0.745 128 E HN 0.421 nan 8.360 nan 0.000 0.458 129 E N -0.245 119.959 120.200 0.006 0.000 2.072 129 E HA -0.185 4.171 4.350 0.010 0.000 0.191 129 E C 1.950 178.620 176.600 0.116 0.000 0.985 129 E CA 0.853 57.280 56.400 0.046 0.000 0.801 129 E CB -0.242 29.491 29.700 0.055 0.000 0.750 129 E HN 0.282 nan 8.360 nan 0.000 0.452 130 Y N 1.292 121.548 120.300 -0.073 0.000 2.145 130 Y HA -0.219 4.334 4.550 0.005 0.000 0.286 130 Y C 1.925 177.810 175.900 -0.025 0.000 1.145 130 Y CA 1.436 59.477 58.100 -0.098 0.000 1.148 130 Y CB -0.066 38.014 38.460 -0.633 0.000 0.981 130 Y HN -0.053 nan 8.280 nan 0.000 0.507 131 L N 0.021 121.198 121.223 -0.077 0.000 2.083 131 L HA -0.183 4.163 4.340 0.010 0.000 0.209 131 L C 2.441 179.250 176.870 -0.101 0.000 1.083 131 L CA 1.700 56.467 54.840 -0.122 0.000 0.752 131 L CB -0.537 41.490 42.059 -0.054 0.000 0.899 131 L HN 0.242 nan 8.230 nan 0.000 0.433 132 E N 0.240 120.406 120.200 -0.057 0.000 2.047 132 E HA -0.151 4.205 4.350 0.010 0.000 0.191 132 E C 2.106 178.660 176.600 -0.076 0.000 0.987 132 E CA 1.246 57.614 56.400 -0.053 0.000 0.799 132 E CB -0.146 29.535 29.700 -0.033 0.000 0.752 132 E HN 0.156 nan 8.360 nan 0.000 0.449 133 V N -0.047 119.824 119.914 -0.072 0.000 2.343 133 V HA -0.321 3.805 4.120 0.010 0.000 0.247 133 V C 2.529 178.503 176.094 -0.200 0.000 1.051 133 V CA 1.717 63.915 62.300 -0.170 0.000 1.036 133 V CB -0.519 31.119 31.823 -0.309 0.000 0.654 133 V HN 0.492 nan 8.190 nan 0.000 0.451 134 C N -0.898 118.304 119.300 -0.163 0.000 2.429 134 C HA -0.065 4.400 4.460 0.010 0.000 0.277 134 C C 2.013 176.927 174.990 -0.126 0.000 1.262 134 C CA 0.228 59.141 59.018 -0.174 0.000 1.733 134 C CB -0.987 26.581 27.740 -0.286 0.000 2.010 134 C HN 0.455 nan 8.230 nan 0.000 0.483 138 G N 0.035 108.800 108.800 -0.060 0.000 2.132 138 G HA2 -0.206 3.760 3.960 0.010 0.000 0.234 138 G HA3 -0.206 3.760 3.960 0.010 0.000 0.234 138 G C 0.152 175.033 174.900 -0.032 0.000 0.989 138 G CA 0.271 45.347 45.100 -0.039 0.000 0.676 138 G HN 0.856 nan 8.290 nan 0.000 0.522 139 L N 0.667 121.865 121.223 -0.043 0.000 2.313 139 L HA 0.611 4.957 4.340 0.010 0.000 0.273 139 L C 1.661 178.510 176.870 -0.036 0.000 1.028 139 L CA -0.199 54.622 54.840 -0.031 0.000 0.871 139 L CB 1.057 43.096 42.059 -0.034 0.000 1.242 139 L HN 0.209 nan 8.230 nan 0.000 0.434 140 A N 3.496 126.305 122.820 -0.019 0.000 1.824 140 A HA -0.077 4.249 4.320 0.010 0.000 0.215 140 A C 0.968 178.548 177.584 -0.007 0.000 1.209 140 A CA 1.259 53.288 52.037 -0.015 0.000 0.614 140 A CB -0.150 18.847 19.000 -0.005 0.000 0.852 140 A HN 0.692 nan 8.150 nan 0.000 0.447 141 N N 1.057 119.763 118.700 0.011 0.000 3.091 141 N HA 0.290 5.035 4.740 0.010 0.000 0.255 141 N C -2.666 172.875 175.510 0.051 0.000 1.204 141 N CA -0.959 52.109 53.050 0.030 0.000 0.990 141 N CB 0.677 39.184 38.487 0.033 0.000 1.260 141 N HN 0.436 nan 8.380 nan 0.000 0.502 142 P HA 0.295 nan 4.420 nan 0.000 0.273 142 P C -2.699 174.717 177.300 0.194 0.000 1.250 142 P CA -1.006 62.154 63.100 0.100 0.000 0.793 142 P CB -0.119 31.586 31.700 0.009 0.000 1.011 143 P HA 0.092 nan 4.420 nan 0.000 0.266 143 P C -0.155 177.320 177.300 0.292 0.000 1.195 143 P CA 0.615 63.851 63.100 0.227 0.000 0.768 143 P CB 0.229 32.063 31.700 0.222 0.000 0.838 144 K N 1.480 121.999 120.400 0.198 0.000 2.208 144 K HA 0.465 4.791 4.320 0.010 0.000 0.247 144 K C 0.064 176.695 176.600 0.051 0.000 0.953 144 K CA -0.593 55.815 56.287 0.203 0.000 0.837 144 K CB 1.562 34.157 32.500 0.158 0.000 1.131 144 K HN 0.282 nan 8.250 nan 0.000 0.431 145 S N 2.710 118.332 115.700 -0.130 0.000 2.632 145 S HA 0.363 4.839 4.470 0.010 0.000 0.271 145 S C -2.167 172.336 174.600 -0.162 0.000 1.260 145 S CA -1.051 56.958 58.200 -0.319 0.000 1.010 145 S CB 0.645 63.348 63.200 -0.828 0.000 0.965 145 S HN 0.427 nan 8.310 nan 0.000 0.534 146 P HA 0.153 nan 4.420 nan 0.000 0.271 146 P C -0.681 176.581 177.300 -0.064 0.000 1.216 146 P CA -0.258 62.807 63.100 -0.058 0.000 0.776 146 P CB 0.488 32.166 31.700 -0.036 0.000 0.881 147 D N 0.000 120.380 120.400 -0.034 0.000 6.856 147 D HA 0.000 4.646 4.640 0.010 0.000 0.175 147 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 147 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 147 D HN 0.000 nan 8.370 nan 0.000 0.683