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 2vxu_1_H DATA FIRST_RESID 1 DATA SEQUENCE EIQLQQSGPE LVKPGASVKV ScKASGYSFT DYFIYWVKQS HGKSLEWIGD DATA SEQUENCE IPYNGDTSYN QKFRDKATLT VDQSSTTAFM HLTSEDSAVY FcARGLXXXX DATA SEQUENCE RFWGQGTLVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDCG 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.543 176.600 -0.095 0.000 1.382 1 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 1 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 2 I N 1.813 122.261 120.570 -0.203 0.000 2.471 2 I HA 0.148 4.324 4.170 0.009 0.000 0.286 2 I C 0.198 176.232 176.117 -0.139 0.000 1.079 2 I CA 0.360 61.515 61.300 -0.242 0.000 1.398 2 I CB 0.779 38.348 38.000 -0.718 0.000 1.403 2 I HN 0.356 nan 8.210 nan 0.000 0.530 3 Q N 6.299 126.081 119.800 -0.030 0.000 2.372 3 Q HA 0.669 5.014 4.340 0.009 0.000 0.273 3 Q C -1.435 174.594 176.000 0.049 0.000 1.078 3 Q CA -0.835 54.974 55.803 0.010 0.000 0.806 3 Q CB 3.063 31.804 28.738 0.005 0.000 1.332 3 Q HN 0.503 nan 8.270 nan 0.000 0.435 4 L N 2.453 123.712 121.223 0.060 0.000 2.372 4 L HA 0.382 4.728 4.340 0.009 0.000 0.273 4 L C -0.944 175.952 176.870 0.043 0.000 0.989 4 L CA -0.590 54.282 54.840 0.052 0.000 0.841 4 L CB 1.810 43.899 42.059 0.050 0.000 1.225 4 L HN 0.440 nan 8.230 nan 0.000 0.414 5 Q N 3.322 123.133 119.800 0.018 0.000 2.368 5 Q HA 0.390 4.736 4.340 0.009 0.000 0.263 5 Q C -1.093 174.919 176.000 0.020 0.000 1.009 5 Q CA -0.247 55.568 55.803 0.021 0.000 0.818 5 Q CB 1.340 30.083 28.738 0.008 0.000 1.239 5 Q HN 0.484 nan 8.270 nan 0.000 0.464 6 Q N 1.384 121.208 119.800 0.040 0.000 2.221 6 Q HA 0.504 4.850 4.340 0.009 0.000 0.242 6 Q C -0.192 175.843 176.000 0.057 0.000 0.940 6 Q CA -0.659 55.180 55.803 0.060 0.000 0.896 6 Q CB 1.399 30.182 28.738 0.075 0.000 1.226 6 Q HN 0.859 nan 8.270 nan 0.000 0.463 7 S N -0.012 115.734 115.700 0.076 0.000 2.608 7 S HA 0.417 4.893 4.470 0.009 0.000 0.261 7 S C 0.527 175.157 174.600 0.051 0.000 1.314 7 S CA -0.596 57.643 58.200 0.064 0.000 0.992 7 S CB 0.582 63.831 63.200 0.083 0.000 0.935 7 S HN 0.709 nan 8.310 nan 0.000 0.564 8 G N 0.440 109.262 108.800 0.038 0.000 2.653 8 G HA2 0.485 4.451 3.960 0.009 0.000 0.265 8 G HA3 0.485 4.451 3.960 0.009 0.000 0.265 8 G C -2.492 172.423 174.900 0.025 0.000 1.237 8 G CA -1.496 43.620 45.100 0.025 0.000 0.946 8 G HN 0.660 nan 8.290 nan 0.000 0.522 9 P HA 0.153 nan 4.420 nan 0.000 0.269 9 P C -0.692 176.619 177.300 0.019 0.000 1.209 9 P CA 0.218 63.328 63.100 0.017 0.000 0.776 9 P CB 1.034 32.735 31.700 0.002 0.000 0.876 10 E N 1.429 121.645 120.200 0.027 0.000 2.212 10 E HA 0.478 4.834 4.350 0.009 0.000 0.268 10 E C -0.851 175.771 176.600 0.036 0.000 0.902 10 E CA -0.873 55.541 56.400 0.023 0.000 0.779 10 E CB 2.239 31.945 29.700 0.011 0.000 1.172 10 E HN 0.295 nan 8.360 nan 0.000 0.409 11 L N 3.410 124.656 121.223 0.039 0.000 2.457 11 L HA 0.355 4.701 4.340 0.009 0.000 0.266 11 L C -1.126 175.792 176.870 0.079 0.000 0.979 11 L CA -0.678 54.203 54.840 0.069 0.000 0.857 11 L CB 1.363 43.456 42.059 0.056 0.000 1.213 11 L HN 0.364 nan 8.230 nan 0.000 0.418 12 V N 1.161 121.126 119.914 0.085 0.000 3.141 12 V HA 0.724 4.850 4.120 0.009 0.000 0.312 12 V C -0.568 175.569 176.094 0.071 0.000 1.157 12 V CA -1.010 61.327 62.300 0.062 0.000 1.041 12 V CB 1.959 33.796 31.823 0.024 0.000 1.071 12 V HN 0.527 nan 8.190 nan 0.000 0.441 13 K N 0.914 121.341 120.400 0.045 0.000 2.098 13 K HA 0.545 4.871 4.320 0.009 0.000 0.257 13 K C -2.722 173.888 176.600 0.016 0.000 0.999 13 K CA -1.991 54.314 56.287 0.029 0.000 0.924 13 K CB 0.782 33.291 32.500 0.014 0.000 1.028 13 K HN 0.505 nan 8.250 nan 0.000 0.466 14 P HA -0.024 nan 4.420 nan 0.000 0.266 14 P C 0.749 178.048 177.300 -0.002 0.000 1.195 14 P CA 0.799 63.902 63.100 0.004 0.000 0.768 14 P CB 0.335 32.033 31.700 -0.003 0.000 0.838 15 G N 0.836 109.634 108.800 -0.004 0.000 2.253 15 G HA2 -0.218 3.748 3.960 0.009 0.000 0.251 15 G HA3 -0.218 3.748 3.960 0.009 0.000 0.251 15 G C 0.546 175.439 174.900 -0.010 0.000 0.998 15 G CA 0.155 45.250 45.100 -0.007 0.000 0.621 15 G HN 0.862 nan 8.290 nan 0.000 0.524 16 A N -0.056 122.757 122.820 -0.012 0.000 2.366 16 A HA 0.758 5.084 4.320 0.009 0.000 0.250 16 A C 0.769 178.323 177.584 -0.049 0.000 1.099 16 A CA 1.250 53.274 52.037 -0.021 0.000 0.794 16 A CB 0.478 19.470 19.000 -0.014 0.000 1.056 16 A HN 1.147 nan 8.150 nan 0.000 0.499 17 S N -1.873 113.784 115.700 -0.072 0.000 2.648 17 S HA 0.710 5.185 4.470 0.009 0.000 0.305 17 S C -0.917 173.564 174.600 -0.199 0.000 1.094 17 S CA -0.528 57.568 58.200 -0.173 0.000 0.983 17 S CB 1.747 64.859 63.200 -0.146 0.000 1.101 17 S HN 0.844 nan 8.310 nan 0.000 0.514 18 V N 1.271 120.978 119.914 -0.344 0.000 3.012 18 V HA 0.595 4.720 4.120 0.009 0.000 0.307 18 V C -1.333 174.570 176.094 -0.318 0.000 1.166 18 V CA -0.669 61.482 62.300 -0.248 0.000 0.974 18 V CB 2.317 34.025 31.823 -0.190 0.000 1.040 18 V HN 0.805 nan 8.190 nan 0.000 0.428 19 K N 3.644 123.959 120.400 -0.142 0.000 2.640 19 K HA 0.668 4.994 4.320 0.009 0.000 0.245 19 K C -1.726 174.890 176.600 0.028 0.000 0.962 19 K CA -0.388 55.868 56.287 -0.051 0.000 0.896 19 K CB 1.857 34.388 32.500 0.053 0.000 1.147 19 K HN 0.469 nan 8.250 nan 0.000 0.445 20 V N 3.382 123.291 119.914 -0.008 0.000 2.439 20 V HA 0.278 4.403 4.120 0.009 0.000 0.282 20 V C 0.182 176.404 176.094 0.213 0.000 1.039 20 V CA -0.537 61.806 62.300 0.072 0.000 0.913 20 V CB 1.322 33.154 31.823 0.014 0.000 0.983 20 V HN 0.880 nan 8.190 nan 0.000 0.460 21 S N 3.789 119.629 115.700 0.233 0.000 2.608 21 S HA 0.579 5.055 4.470 0.009 0.000 0.291 21 S C -0.482 174.191 174.600 0.121 0.000 1.146 21 S CA -0.681 57.581 58.200 0.103 0.000 1.043 21 S CB 1.641 64.885 63.200 0.074 0.000 1.037 21 S HN 0.937 nan 8.310 nan 0.000 0.520 22 c N 3.339 121.931 118.600 -0.013 0.000 2.789 22 c HA 0.650 5.225 4.570 0.009 0.000 0.324 22 c C -0.629 173.405 174.090 -0.093 0.000 1.042 22 c CA -0.639 55.686 56.329 -0.007 0.000 1.396 22 c CB -0.401 42.081 42.510 -0.047 0.000 1.870 22 c HN 1.078 nan 8.230 nan 0.000 0.470 23 K N 4.323 124.670 120.400 -0.088 0.000 2.312 23 K HA 0.689 5.014 4.320 0.009 0.000 0.287 23 K C -0.063 176.493 176.600 -0.072 0.000 1.062 23 K CA 0.218 56.433 56.287 -0.119 0.000 0.934 23 K CB 0.872 33.313 32.500 -0.098 0.000 1.027 23 K HN 0.831 nan 8.250 nan 0.000 0.478 24 A N 3.587 126.349 122.820 -0.096 0.000 2.317 24 A HA 0.671 4.997 4.320 0.009 0.000 0.327 24 A C -0.915 176.587 177.584 -0.137 0.000 1.178 24 A CA -0.412 51.617 52.037 -0.013 0.000 0.817 24 A CB 0.688 19.783 19.000 0.159 0.000 1.189 24 A HN 0.891 nan 8.150 nan 0.000 0.489 25 S N 0.384 116.037 115.700 -0.078 0.000 2.550 25 S HA 0.736 5.211 4.470 0.009 0.000 0.270 25 S C 0.256 174.830 174.600 -0.043 0.000 1.145 25 S CA 0.050 58.177 58.200 -0.122 0.000 0.852 25 S CB 1.248 64.398 63.200 -0.083 0.000 1.119 25 S HN 2.589 nan 8.310 nan 0.000 0.465 26 G N 0.265 109.025 108.800 -0.066 0.000 2.159 26 G HA2 -0.041 3.925 3.960 0.009 0.000 0.227 26 G HA3 -0.041 3.925 3.960 0.009 0.000 0.227 26 G C -0.378 174.582 174.900 0.099 0.000 0.986 26 G CA 0.598 45.701 45.100 0.005 0.000 0.651 26 G HN 2.136 nan 8.290 nan 0.000 0.523 27 Y N -1.985 118.291 120.300 -0.040 0.000 2.689 27 Y HA 0.741 5.296 4.550 0.009 0.000 0.333 27 Y C -0.027 175.938 175.900 0.109 0.000 1.208 27 Y CA -1.031 57.072 58.100 0.004 0.000 1.055 27 Y CB 0.460 38.861 38.460 -0.098 0.000 1.304 27 Y HN 0.165 nan 8.280 nan 0.000 0.455 28 S N 2.941 118.781 115.700 0.235 0.000 2.519 28 S HA 0.027 4.503 4.470 0.009 0.000 0.320 28 S C 0.674 175.435 174.600 0.270 0.000 1.179 28 S CA -0.325 57.994 58.200 0.199 0.000 1.173 28 S CB -0.828 62.523 63.200 0.252 0.000 1.224 28 S HN 0.645 nan 8.310 nan 0.000 0.542 29 F N 4.383 124.224 119.950 -0.183 0.000 2.141 29 F HA -0.273 4.259 4.527 0.009 0.000 0.300 29 F C 2.330 178.237 175.800 0.178 0.000 1.079 29 F CA 2.187 60.110 58.000 -0.128 0.000 1.264 29 F CB -0.704 38.201 39.000 -0.158 0.000 1.011 29 F HN 0.581 nan 8.300 nan 0.000 0.487 30 T N -3.698 110.900 114.554 0.073 0.000 3.129 30 T HA 0.050 4.406 4.350 0.009 0.000 0.251 30 T C 1.076 175.829 174.700 0.089 0.000 1.117 30 T CA 0.659 62.751 62.100 -0.014 0.000 1.034 30 T CB -0.236 68.739 68.868 0.179 0.000 0.968 30 T HN 0.165 nan 8.240 nan 0.000 0.526 31 D N 0.032 120.534 120.400 0.169 0.000 2.360 31 D HA 0.200 4.846 4.640 0.009 0.000 0.210 31 D C -0.617 175.526 176.300 -0.262 0.000 1.047 31 D CA 0.266 54.238 54.000 -0.047 0.000 0.854 31 D CB 0.219 40.953 40.800 -0.111 0.000 0.936 31 D HN 0.493 nan 8.370 nan 0.000 0.514 32 Y N -0.761 119.664 120.300 0.208 0.000 2.477 32 Y HA 0.360 4.916 4.550 0.010 0.000 0.347 32 Y C -0.243 175.825 175.900 0.281 0.000 0.981 32 Y CA -1.287 56.956 58.100 0.239 0.000 1.033 32 Y CB 1.150 39.687 38.460 0.129 0.000 1.245 32 Y HN -0.322 nan 8.280 nan 0.000 0.455 33 F N 3.361 123.420 119.950 0.183 0.000 2.429 33 F HA 0.239 4.772 4.527 0.009 0.000 0.348 33 F C 0.187 176.069 175.800 0.137 0.000 1.109 33 F CA -0.823 57.236 58.000 0.097 0.000 1.232 33 F CB 0.400 39.462 39.000 0.103 0.000 1.157 33 F HN 0.161 nan 8.300 nan 0.000 0.564 34 I N 4.458 125.096 120.570 0.112 0.000 2.331 34 I HA 0.150 4.326 4.170 0.009 0.000 0.292 34 I C -0.499 175.613 176.117 -0.008 0.000 0.998 34 I CA -0.737 60.604 61.300 0.068 0.000 1.267 34 I CB 0.591 38.601 38.000 0.017 0.000 1.386 34 I HN 0.406 nan 8.210 nan 0.000 0.476 35 Y N 4.578 124.821 120.300 -0.094 0.000 2.420 35 Y HA 0.407 4.963 4.550 0.009 0.000 0.334 35 Y C -0.427 175.338 175.900 -0.225 0.000 1.094 35 Y CA -0.395 57.709 58.100 0.008 0.000 1.126 35 Y CB 1.560 40.043 38.460 0.039 0.000 1.217 35 Y HN 0.448 nan 8.280 nan 0.000 0.462 36 W N 1.396 122.777 121.300 0.135 0.000 2.736 36 W HA 0.759 5.425 4.660 0.009 0.000 0.335 36 W C -1.490 175.085 176.519 0.093 0.000 1.059 36 W CA -0.765 56.625 57.345 0.074 0.000 1.226 36 W CB 1.777 31.227 29.460 -0.016 0.000 1.416 36 W HN 0.098 nan 8.180 nan 0.000 0.505 37 V N 2.621 122.787 119.914 0.420 0.000 2.808 37 V HA 0.370 4.495 4.120 0.009 0.000 0.308 37 V C -0.659 175.662 176.094 0.378 0.000 1.099 37 V CA -1.594 60.936 62.300 0.383 0.000 0.920 37 V CB 1.917 34.029 31.823 0.482 0.000 1.014 37 V HN 0.426 nan 8.190 nan 0.000 0.425 38 K N 3.442 123.949 120.400 0.177 0.000 2.213 38 K HA 0.551 4.877 4.320 0.009 0.000 0.270 38 K C -0.619 176.029 176.600 0.080 0.000 1.002 38 K CA -0.470 55.794 56.287 -0.039 0.000 0.868 38 K CB 1.347 33.776 32.500 -0.118 0.000 1.093 38 K HN 0.763 nan 8.250 nan 0.000 0.454 39 Q N 2.776 122.613 119.800 0.062 0.000 2.368 39 Q HA 0.254 4.600 4.340 0.009 0.000 0.263 39 Q C -1.212 174.815 176.000 0.045 0.000 1.009 39 Q CA -0.548 55.332 55.803 0.127 0.000 0.818 39 Q CB 1.529 30.435 28.738 0.279 0.000 1.239 39 Q HN 0.653 nan 8.270 nan 0.000 0.464 40 S N 2.195 117.940 115.700 0.074 0.000 2.632 40 S HA 0.131 4.606 4.470 0.009 0.000 0.271 40 S C -0.005 174.686 174.600 0.153 0.000 1.260 40 S CA -0.478 57.776 58.200 0.090 0.000 1.010 40 S CB 0.681 63.951 63.200 0.118 0.000 0.965 40 S HN 0.835 nan 8.310 nan 0.000 0.534 41 H N 0.683 119.786 119.070 0.055 0.000 2.449 41 H HA -0.274 4.288 4.556 0.009 0.000 0.324 41 H C 1.392 176.754 175.328 0.057 0.000 1.010 41 H CA 1.365 57.448 56.048 0.059 0.000 1.124 41 H CB -1.254 28.542 29.762 0.057 0.000 1.471 41 H HN 1.211 nan 8.280 nan 0.000 0.394 42 G N -0.894 108.008 108.800 0.169 0.000 2.184 42 G HA2 -0.366 3.599 3.960 0.009 0.000 0.264 42 G HA3 -0.366 3.599 3.960 0.009 0.000 0.264 42 G C 1.249 176.217 174.900 0.114 0.000 0.975 42 G CA 1.004 46.188 45.100 0.140 0.000 0.642 42 G HN 0.569 nan 8.290 nan 0.000 0.536 43 K N -0.511 119.956 120.400 0.111 0.000 2.625 43 K HA 0.255 4.580 4.320 0.009 0.000 0.202 43 K C 1.431 178.067 176.600 0.060 0.000 1.412 43 K CA 0.506 56.831 56.287 0.064 0.000 0.989 43 K CB 0.284 32.809 32.500 0.041 0.000 1.682 43 K HN 0.498 nan 8.250 nan 0.000 0.496 44 S N 2.421 118.168 115.700 0.079 0.000 2.516 44 S HA 0.248 4.724 4.470 0.009 0.000 0.282 44 S C -0.089 174.573 174.600 0.104 0.000 1.286 44 S CA -0.485 57.764 58.200 0.082 0.000 1.066 44 S CB -0.000 63.251 63.200 0.086 0.000 0.884 44 S HN 0.148 nan 8.310 nan 0.000 0.491 45 L N 3.663 124.950 121.223 0.106 0.000 2.329 45 L HA 0.619 4.965 4.340 0.009 0.000 0.279 45 L C 0.021 177.008 176.870 0.195 0.000 1.014 45 L CA -0.432 54.492 54.840 0.141 0.000 0.814 45 L CB 1.760 43.882 42.059 0.105 0.000 1.257 45 L HN 0.748 nan 8.230 nan 0.000 0.424 46 E N 1.768 122.112 120.200 0.240 0.000 2.275 46 E HA 0.138 4.494 4.350 0.009 0.000 0.270 46 E C -1.705 175.088 176.600 0.322 0.000 0.882 46 E CA -0.757 55.831 56.400 0.313 0.000 0.758 46 E CB 2.293 32.231 29.700 0.396 0.000 1.195 46 E HN 0.424 nan 8.360 nan 0.000 0.419 47 W N 5.415 126.838 121.300 0.205 0.000 2.308 47 W HA 0.181 4.847 4.660 0.009 0.000 0.324 47 W C -0.267 176.337 176.519 0.141 0.000 1.387 47 W CA 0.117 57.578 57.345 0.193 0.000 1.250 47 W CB 0.323 29.912 29.460 0.215 0.000 1.257 47 W HN 0.665 nan 8.180 nan 0.000 0.554 48 I N 4.677 124.924 120.570 -0.539 0.000 2.512 48 I HA 0.328 4.504 4.170 0.009 0.000 0.247 48 I C 1.480 176.983 176.117 -1.023 0.000 1.094 48 I CA 0.952 61.786 61.300 -0.778 0.000 1.427 48 I CB -0.463 37.186 38.000 -0.584 0.000 1.149 48 I HN 0.577 nan 8.210 nan 0.000 0.438 49 G N 0.137 108.243 108.800 -1.157 0.000 2.430 49 G HA2 0.447 4.413 3.960 0.009 0.000 0.300 49 G HA3 0.447 4.413 3.960 0.009 0.000 0.300 49 G C -2.365 172.366 174.900 -0.283 0.000 1.330 49 G CA -0.480 44.018 45.100 -1.002 0.000 0.813 49 G HN 0.260 nan 8.290 nan 0.000 0.487 50 D N -1.593 118.719 120.400 -0.147 0.000 2.570 50 D HA 0.775 5.421 4.640 0.009 0.000 0.244 50 D C -0.150 176.020 176.300 -0.218 0.000 1.178 50 D CA -0.716 53.163 54.000 -0.201 0.000 0.881 50 D CB 2.314 42.699 40.800 -0.692 0.000 1.453 50 D HN 0.650 nan 8.370 nan 0.000 0.447 51 I N -1.359 119.080 120.570 -0.217 0.000 3.850 51 I HA 0.555 4.731 4.170 0.009 0.000 0.272 51 I C -2.393 173.406 176.117 -0.529 0.000 1.109 51 I CA -2.237 58.900 61.300 -0.270 0.000 1.282 51 I CB 2.762 40.703 38.000 -0.098 0.000 1.337 51 I HN 0.374 nan 8.210 nan 0.000 0.438 52 P HA 0.120 nan 4.420 nan 0.000 0.528 52 P C 0.071 177.281 177.300 -0.151 0.000 1.158 52 P CA -0.036 62.876 63.100 -0.315 0.000 2.411 52 P CB 0.563 31.795 31.700 -0.780 0.000 1.202 53 Y N 2.584 122.773 120.300 -0.185 0.000 2.373 53 Y HA -0.106 4.450 4.550 0.009 0.000 0.293 53 Y C 1.361 177.227 175.900 -0.057 0.000 1.129 53 Y CA 2.174 60.222 58.100 -0.086 0.000 1.226 53 Y CB 0.017 38.443 38.460 -0.056 0.000 1.000 53 Y HN -0.049 nan 8.280 nan 0.000 0.549 54 N N -2.736 115.958 118.700 -0.010 0.000 2.325 54 N HA 0.233 4.979 4.740 0.009 0.000 0.220 54 N C 1.259 176.745 175.510 -0.041 0.000 1.176 54 N CA 0.836 53.877 53.050 -0.014 0.000 0.861 54 N CB 0.502 39.044 38.487 0.091 0.000 1.230 54 N HN 0.173 nan 8.380 nan 0.000 0.479 55 G N -0.353 108.411 108.800 -0.059 0.000 2.201 55 G HA2 -0.231 3.735 3.960 0.009 0.000 0.212 55 G HA3 -0.231 3.735 3.960 0.009 0.000 0.212 55 G C -0.704 174.165 174.900 -0.053 0.000 0.994 55 G CA 0.013 45.088 45.100 -0.042 0.000 0.644 55 G HN 0.504 nan 8.290 nan 0.000 0.508 56 D N 2.192 122.550 120.400 -0.071 0.000 2.533 56 D HA 0.366 5.012 4.640 0.009 0.000 0.236 56 D C 0.844 177.079 176.300 -0.109 0.000 1.137 56 D CA 1.674 55.638 54.000 -0.060 0.000 0.867 56 D CB 0.622 41.392 40.800 -0.050 0.000 1.170 56 D HN 0.504 nan 8.370 nan 0.000 0.474 57 T N 0.003 114.526 114.554 -0.050 0.000 2.916 57 T HA 0.585 4.940 4.350 0.009 0.000 0.292 57 T C -0.453 174.192 174.700 -0.092 0.000 1.055 57 T CA -0.938 61.081 62.100 -0.135 0.000 1.009 57 T CB 1.930 70.718 68.868 -0.133 0.000 1.118 57 T HN 0.177 nan 8.240 nan 0.000 0.497 58 S N 0.376 115.927 115.700 -0.248 0.000 2.548 58 S HA 0.680 5.156 4.470 0.009 0.000 0.276 58 S C -2.054 172.392 174.600 -0.256 0.000 1.129 58 S CA -0.706 57.481 58.200 -0.022 0.000 0.931 58 S CB 0.709 64.046 63.200 0.228 0.000 1.068 58 S HN 0.654 nan 8.310 nan 0.000 0.480 59 Y N 2.145 122.502 120.300 0.094 0.000 2.499 59 Y HA 0.459 5.014 4.550 0.009 0.000 0.347 59 Y C 0.442 176.280 175.900 -0.102 0.000 0.987 59 Y CA -0.999 57.017 58.100 -0.141 0.000 1.044 59 Y CB 1.146 39.581 38.460 -0.043 0.000 1.245 59 Y HN 0.621 nan 8.280 nan 0.000 0.461 60 N N 2.260 120.824 118.700 -0.227 0.000 2.447 60 N HA -0.057 4.688 4.740 0.009 0.000 0.263 60 N C 0.875 176.533 175.510 0.246 0.000 1.226 60 N CA 0.522 53.679 53.050 0.179 0.000 0.906 60 N CB 0.975 39.638 38.487 0.293 0.000 1.060 60 N HN 0.771 nan 8.380 nan 0.000 0.468 61 Q N 2.748 122.682 119.800 0.224 0.000 2.234 61 Q HA -0.207 4.138 4.340 0.009 0.000 0.206 61 Q C 1.239 177.271 176.000 0.052 0.000 0.980 61 Q CA 1.189 57.071 55.803 0.131 0.000 0.869 61 Q CB 0.050 28.857 28.738 0.115 0.000 0.912 61 Q HN 0.651 nan 8.270 nan 0.000 0.436 62 K N -0.474 119.941 120.400 0.025 0.000 2.280 62 K HA -0.118 4.208 4.320 0.009 0.000 0.202 62 K C 0.716 177.072 176.600 -0.407 0.000 1.047 62 K CA 0.914 57.071 56.287 -0.216 0.000 0.942 62 K CB 0.140 32.448 32.500 -0.320 0.000 0.739 62 K HN 0.079 nan 8.250 nan 0.000 0.457 63 F N -0.655 119.310 119.950 0.024 0.000 2.706 63 F HA 0.303 4.835 4.527 0.009 0.000 0.313 63 F C 1.811 177.567 175.800 -0.074 0.000 1.096 63 F CA -0.546 57.455 58.000 0.002 0.000 1.219 63 F CB 0.261 39.276 39.000 0.025 0.000 1.051 63 F HN -0.145 nan 8.300 nan 0.000 0.568 64 R N 0.733 121.241 120.500 0.014 0.000 2.127 64 R HA -0.157 4.189 4.340 0.009 0.000 0.238 64 R C 0.513 176.673 176.300 -0.234 0.000 1.134 64 R CA 1.816 57.783 56.100 -0.221 0.000 0.975 64 R CB -0.129 30.087 30.300 -0.140 0.000 0.865 64 R HN 0.156 nan 8.270 nan 0.000 0.447 65 D N -0.834 119.500 120.400 -0.110 0.000 2.349 65 D HA -0.018 4.628 4.640 0.009 0.000 0.214 65 D C 1.120 177.391 176.300 -0.049 0.000 1.063 65 D CA 0.506 54.453 54.000 -0.087 0.000 0.847 65 D CB 0.605 41.368 40.800 -0.060 0.000 0.933 65 D HN 0.053 nan 8.370 nan 0.000 0.513 66 K N 0.556 120.946 120.400 -0.016 0.000 2.273 66 K HA 0.343 4.669 4.320 0.009 0.000 0.206 66 K C 0.182 176.796 176.600 0.024 0.000 1.072 66 K CA 0.327 56.637 56.287 0.038 0.000 0.953 66 K CB 0.431 33.017 32.500 0.142 0.000 1.043 66 K HN -0.066 nan 8.250 nan 0.000 0.477 67 A N 0.214 123.052 122.820 0.030 0.000 2.312 67 A HA 0.664 4.990 4.320 0.009 0.000 0.328 67 A C -1.009 176.570 177.584 -0.008 0.000 1.158 67 A CA -0.446 51.595 52.037 0.007 0.000 0.821 67 A CB 1.165 20.181 19.000 0.027 0.000 1.170 67 A HN 0.214 nan 8.150 nan 0.000 0.490 68 T N 2.690 117.273 114.554 0.049 0.000 2.881 68 T HA 0.505 4.861 4.350 0.009 0.000 0.291 68 T C -0.650 174.099 174.700 0.081 0.000 0.990 68 T CA -0.181 61.971 62.100 0.087 0.000 0.976 68 T CB 0.566 69.432 68.868 -0.004 0.000 0.970 68 T HN 0.474 nan 8.240 nan 0.000 0.438 69 L N 3.856 125.173 121.223 0.155 0.000 2.295 69 L HA 0.759 5.105 4.340 0.009 0.000 0.285 69 L C 0.709 177.625 176.870 0.076 0.000 1.035 69 L CA -0.748 54.094 54.840 0.004 0.000 0.806 69 L CB 1.542 43.551 42.059 -0.083 0.000 1.214 69 L HN 0.758 nan 8.230 nan 0.000 0.426 70 T N -0.326 114.312 114.554 0.139 0.000 2.838 70 T HA 0.804 5.159 4.350 0.009 0.000 0.292 70 T C -0.411 174.495 174.700 0.343 0.000 1.113 70 T CA -0.751 61.464 62.100 0.192 0.000 1.008 70 T CB 2.086 71.037 68.868 0.139 0.000 1.259 70 T HN 0.433 nan 8.240 nan 0.000 0.520 71 V N -2.015 118.097 119.914 0.330 0.000 3.141 71 V HA 0.897 5.022 4.120 0.009 0.000 0.312 71 V C -1.672 174.679 176.094 0.427 0.000 1.157 71 V CA -1.062 61.488 62.300 0.417 0.000 1.041 71 V CB 1.854 33.893 31.823 0.360 0.000 1.071 71 V HN 1.106 nan 8.190 nan 0.000 0.441 72 D N -0.048 120.596 120.400 0.406 0.000 2.421 72 D HA 0.354 5.000 4.640 0.009 0.000 0.254 72 D C 0.772 177.153 176.300 0.134 0.000 1.238 72 D CA -0.308 53.849 54.000 0.263 0.000 0.919 72 D CB 1.974 42.960 40.800 0.311 0.000 1.152 72 D HN 0.629 nan 8.370 nan 0.000 0.552 73 Q N 1.098 121.019 119.800 0.202 0.000 2.197 73 Q HA -0.165 4.181 4.340 0.009 0.000 0.207 73 Q C 1.391 177.386 176.000 -0.008 0.000 0.984 73 Q CA 1.621 57.554 55.803 0.216 0.000 0.869 73 Q CB 0.155 28.987 28.738 0.156 0.000 0.906 73 Q HN 0.498 nan 8.270 nan 0.000 0.426 74 S N 0.877 116.560 115.700 -0.027 0.000 2.329 74 S HA -0.122 4.354 4.470 0.009 0.000 0.215 74 S C 2.033 176.554 174.600 -0.132 0.000 1.031 74 S CA 1.308 59.472 58.200 -0.059 0.000 0.985 74 S CB -0.429 62.755 63.200 -0.026 0.000 0.917 74 S HN 0.506 nan 8.310 nan 0.000 0.441 75 S N 1.814 117.448 115.700 -0.110 0.000 2.595 75 S HA -0.037 4.439 4.470 0.009 0.000 0.235 75 S C 0.952 175.332 174.600 -0.366 0.000 0.974 75 S CA 0.862 58.966 58.200 -0.160 0.000 0.942 75 S CB -1.490 61.671 63.200 -0.065 0.000 0.766 75 S HN 0.880 nan 8.310 nan 0.000 0.536 76 T N -1.742 112.436 114.554 -0.627 0.000 3.639 76 T HA -0.185 4.171 4.350 0.009 0.000 0.386 76 T C -0.055 173.903 174.700 -1.237 0.000 0.764 76 T CA 1.017 62.218 62.100 -1.500 0.000 1.954 76 T CB -2.901 65.351 68.868 -1.027 0.000 1.755 76 T HN 0.502 nan 8.240 nan 0.000 0.715 77 T N 1.372 115.466 114.554 -0.767 0.000 2.848 77 T HA 0.755 5.111 4.350 0.009 0.000 0.285 77 T C 0.169 174.720 174.700 -0.249 0.000 0.995 77 T CA -0.120 61.719 62.100 -0.435 0.000 0.970 77 T CB 1.831 70.412 68.868 -0.478 0.000 0.976 77 T HN 0.970 nan 8.240 nan 0.000 0.441 78 A N 2.787 125.537 122.820 -0.117 0.000 2.312 78 A HA 0.909 5.234 4.320 0.009 0.000 0.328 78 A C -1.153 176.385 177.584 -0.078 0.000 1.158 78 A CA -0.557 51.541 52.037 0.102 0.000 0.821 78 A CB 0.424 19.653 19.000 0.381 0.000 1.170 78 A HN 0.713 nan 8.150 nan 0.000 0.490 79 F N 0.517 120.652 119.950 0.309 0.000 2.551 79 F HA 0.608 5.141 4.527 0.009 0.000 0.316 79 F C 0.099 175.716 175.800 -0.304 0.000 1.089 79 F CA -0.479 57.572 58.000 0.083 0.000 0.915 79 F CB 2.353 41.372 39.000 0.032 0.000 1.186 79 F HN 0.492 nan 8.300 nan 0.000 0.456 80 M N 4.516 123.811 119.600 -0.509 0.000 2.085 80 M HA 0.294 4.780 4.480 0.009 0.000 0.309 80 M C -1.465 174.619 176.300 -0.359 0.000 0.947 80 M CA -0.362 54.458 55.300 -0.799 0.000 0.918 80 M CB 0.810 32.413 32.600 -1.662 0.000 1.504 80 M HN 0.744 nan 8.290 nan 0.000 0.420 81 H N 5.926 124.829 119.070 -0.278 0.000 2.483 81 H HA 0.741 5.302 4.556 0.009 0.000 0.338 81 H C -1.903 173.305 175.328 -0.201 0.000 1.152 81 H CA -0.156 55.777 56.048 -0.193 0.000 1.264 81 H CB 1.355 31.036 29.762 -0.135 0.000 1.510 81 H HN 0.802 nan 8.280 nan 0.000 0.530 82 L N 2.769 123.982 121.223 -0.016 0.000 2.703 82 L HA 0.158 4.503 4.340 0.009 0.000 0.257 82 L C -0.608 176.271 176.870 0.015 0.000 0.923 82 L CA -0.529 54.311 54.840 -0.001 0.000 0.936 82 L CB 2.371 44.422 42.059 -0.012 0.000 1.482 82 L HN 0.785 nan 8.230 nan 0.000 0.432 83 T N -2.679 111.895 114.554 0.033 0.000 2.907 83 T HA 0.366 4.722 4.350 0.009 0.000 0.290 83 T C 0.821 175.553 174.700 0.054 0.000 1.066 83 T CA -0.404 61.717 62.100 0.034 0.000 1.012 83 T CB 1.806 70.691 68.868 0.029 0.000 1.184 83 T HN 0.372 nan 8.240 nan 0.000 0.522 84 S N 0.442 116.170 115.700 0.046 0.000 2.407 84 S HA -0.144 4.332 4.470 0.009 0.000 0.235 84 S C 1.765 176.410 174.600 0.075 0.000 1.036 84 S CA 1.398 59.632 58.200 0.057 0.000 1.013 84 S CB -0.464 62.758 63.200 0.036 0.000 0.820 84 S HN 0.736 nan 8.310 nan 0.000 0.476 85 E N 0.811 121.055 120.200 0.073 0.000 2.418 85 E HA -0.075 4.280 4.350 0.009 0.000 0.197 85 E C 0.769 177.450 176.600 0.135 0.000 1.026 85 E CA 0.608 57.061 56.400 0.088 0.000 0.862 85 E CB -0.174 29.566 29.700 0.066 0.000 0.799 85 E HN 0.534 nan 8.360 nan 0.000 0.518 86 D N 0.472 120.964 120.400 0.153 0.000 2.354 86 D HA 0.015 4.661 4.640 0.009 0.000 0.209 86 D C 0.187 176.654 176.300 0.278 0.000 1.015 86 D CA 0.196 54.341 54.000 0.241 0.000 0.867 86 D CB 0.202 41.113 40.800 0.186 0.000 0.933 86 D HN -0.132 nan 8.370 nan 0.000 0.520 87 S N 0.746 116.554 115.700 0.180 0.000 2.546 87 S HA 0.420 4.896 4.470 0.009 0.000 0.290 87 S C 0.360 175.028 174.600 0.114 0.000 1.262 87 S CA -0.078 58.217 58.200 0.158 0.000 1.083 87 S CB 0.793 64.061 63.200 0.114 0.000 0.859 87 S HN 0.379 nan 8.310 nan 0.000 0.495 88 A N 3.152 126.032 122.820 0.100 0.000 2.361 88 A HA 0.555 4.881 4.320 0.009 0.000 0.297 88 A C -1.529 176.003 177.584 -0.087 0.000 1.036 88 A CA -0.777 51.218 52.037 -0.070 0.000 0.589 88 A CB 0.497 19.323 19.000 -0.291 0.000 1.418 88 A HN 0.540 nan 8.150 nan 0.000 0.539 89 V N 0.928 120.739 119.914 -0.171 0.000 2.394 89 V HA 0.531 4.656 4.120 0.009 0.000 0.282 89 V C -1.219 174.694 176.094 -0.303 0.000 1.031 89 V CA -0.166 62.035 62.300 -0.165 0.000 0.881 89 V CB 0.674 32.417 31.823 -0.133 0.000 0.982 89 V HN 0.645 nan 8.190 nan 0.000 0.451 90 Y N 4.252 124.496 120.300 -0.093 0.000 2.341 90 Y HA 0.657 5.213 4.550 0.009 0.000 0.337 90 Y C -0.283 175.593 175.900 -0.040 0.000 1.014 90 Y CA -0.679 57.462 58.100 0.069 0.000 1.111 90 Y CB 1.481 40.032 38.460 0.151 0.000 1.194 90 Y HN 0.497 nan 8.280 nan 0.000 0.462 91 F N 2.283 122.469 119.950 0.393 0.000 2.469 91 F HA 0.554 5.086 4.527 0.009 0.000 0.332 91 F C 0.224 176.029 175.800 0.008 0.000 1.103 91 F CA -1.121 57.040 58.000 0.269 0.000 0.979 91 F CB 1.072 40.329 39.000 0.429 0.000 1.137 91 F HN 0.568 nan 8.300 nan 0.000 0.463 92 c N 1.356 119.818 118.600 -0.231 0.000 2.335 92 c HA 0.999 5.575 4.570 0.009 0.000 0.363 92 c C -0.178 173.632 174.090 -0.466 0.000 1.198 92 c CA -0.641 55.184 56.329 -0.841 0.000 2.279 92 c CB 0.545 42.214 42.510 -1.403 0.000 2.334 92 c HN 1.111 nan 8.230 nan 0.000 0.559 93 A N 1.685 124.177 122.820 -0.546 0.000 2.566 93 A HA 0.708 5.033 4.320 0.009 0.000 0.297 93 A C -0.697 176.712 177.584 -0.291 0.000 1.059 93 A CA -0.568 51.129 52.037 -0.567 0.000 0.691 93 A CB 0.936 19.173 19.000 -1.272 0.000 1.282 93 A HN 0.984 nan 8.150 nan 0.000 0.401 94 R N 1.203 121.590 120.500 -0.189 0.000 2.248 94 R HA 0.403 4.749 4.340 0.009 0.000 0.337 94 R C 1.245 177.472 176.300 -0.122 0.000 1.085 94 R CA 1.353 57.403 56.100 -0.083 0.000 0.934 94 R CB -0.014 30.168 30.300 -0.197 0.000 1.034 94 R HN 2.044 nan 8.270 nan 0.000 0.465 95 G N 4.151 112.955 108.800 0.007 0.000 2.200 95 G HA2 -0.324 3.642 3.960 0.009 0.000 0.267 95 G HA3 -0.324 3.642 3.960 0.009 0.000 0.267 95 G C 0.318 174.876 174.900 -0.571 0.000 0.993 95 G CA 0.568 45.526 45.100 -0.236 0.000 0.701 95 G HN 0.754 nan 8.290 nan 0.000 0.524 102 F N 0.622 120.504 119.950 -0.114 0.000 2.458 102 F HA 0.510 5.042 4.527 0.009 0.000 0.336 102 F C -0.841 174.899 175.800 -0.100 0.000 1.114 102 F CA -0.550 57.445 58.000 -0.009 0.000 0.987 102 F CB 1.186 40.120 39.000 -0.110 0.000 1.130 102 F HN -0.004 nan 8.300 nan 0.000 0.458 103 W N 1.580 122.954 121.300 0.124 0.000 2.632 103 W HA 0.658 5.324 4.660 0.010 0.000 0.328 103 W C 0.424 177.013 176.519 0.116 0.000 1.044 103 W CA -1.160 56.230 57.345 0.076 0.000 1.225 103 W CB 1.535 30.996 29.460 0.002 0.000 1.396 103 W HN 0.712 nan 8.180 nan 0.000 0.499 104 G N 1.876 110.855 108.800 0.298 0.000 2.667 104 G HA2 0.111 4.077 3.960 0.009 0.000 0.250 104 G HA3 0.111 4.077 3.960 0.009 0.000 0.250 104 G C 0.758 175.894 174.900 0.393 0.000 1.212 104 G CA -0.348 44.901 45.100 0.248 0.000 0.874 104 G HN 0.569 nan 8.290 nan 0.000 0.561 105 Q N 0.034 119.982 119.800 0.247 0.000 2.451 105 Q HA 0.237 4.583 4.340 0.009 0.000 0.206 105 Q C 0.831 176.922 176.000 0.151 0.000 0.947 105 Q CA 0.952 56.898 55.803 0.238 0.000 0.937 105 Q CB -0.288 28.527 28.738 0.130 0.000 1.025 105 Q HN 1.837 nan 8.270 nan 0.000 0.511 106 G N 0.247 109.009 108.800 -0.063 0.000 2.692 106 G HA2 -0.141 3.824 3.960 0.009 0.000 0.686 106 G HA3 -0.141 3.824 3.960 0.009 0.000 0.686 106 G C -0.933 173.829 174.900 -0.230 0.000 1.243 106 G CA -0.250 44.494 45.100 -0.593 0.000 0.782 106 G HN 0.207 nan 8.290 nan 0.000 0.625 107 T N 1.789 116.237 114.554 -0.177 0.000 2.890 107 T HA 0.497 4.853 4.350 0.009 0.000 0.295 107 T C 0.025 174.743 174.700 0.031 0.000 0.993 107 T CA -0.459 61.636 62.100 -0.009 0.000 0.979 107 T CB 1.564 70.484 68.868 0.088 0.000 0.967 107 T HN 1.080 nan 8.240 nan 0.000 0.441 108 L N 5.504 126.739 121.223 0.019 0.000 2.360 108 L HA 0.531 4.877 4.340 0.009 0.000 0.276 108 L C -0.757 176.170 176.870 0.095 0.000 1.121 108 L CA 0.203 55.071 54.840 0.047 0.000 0.845 108 L CB 0.353 42.422 42.059 0.016 0.000 1.143 108 L HN 0.425 nan 8.230 nan 0.000 0.452 109 V N 4.533 124.546 119.914 0.165 0.000 2.448 109 V HA 0.543 4.669 4.120 0.009 0.000 0.295 109 V C -0.073 176.109 176.094 0.147 0.000 1.025 109 V CA -0.494 61.902 62.300 0.160 0.000 0.859 109 V CB 1.807 33.761 31.823 0.218 0.000 0.988 109 V HN 0.861 nan 8.190 nan 0.000 0.431 110 T N 4.239 118.861 114.554 0.113 0.000 2.812 110 T HA 0.589 4.945 4.350 0.009 0.000 0.282 110 T C -0.509 174.274 174.700 0.137 0.000 0.990 110 T CA -0.436 61.740 62.100 0.128 0.000 0.960 110 T CB 1.676 70.617 68.868 0.121 0.000 0.948 110 T HN 0.327 nan 8.240 nan 0.000 0.438 111 V N 2.819 122.815 119.914 0.137 0.000 2.384 111 V HA 0.834 4.960 4.120 0.009 0.000 0.287 111 V C -0.002 176.167 176.094 0.124 0.000 1.020 111 V CA -0.485 61.883 62.300 0.114 0.000 0.850 111 V CB 1.481 33.353 31.823 0.082 0.000 0.987 111 V HN 0.931 nan 8.190 nan 0.000 0.436 112 S N 2.842 118.614 115.700 0.119 0.000 2.552 112 S HA 0.675 5.151 4.470 0.009 0.000 0.272 112 S C 0.454 175.029 174.600 -0.043 0.000 1.150 112 S CA 0.291 58.520 58.200 0.048 0.000 0.849 112 S CB 2.022 65.292 63.200 0.117 0.000 1.113 112 S HN 0.997 nan 8.310 nan 0.000 0.458 113 A N 2.017 124.758 122.820 -0.132 0.000 2.178 113 A HA 0.681 5.006 4.320 0.009 0.000 0.211 113 A C 1.098 178.545 177.584 -0.229 0.000 1.157 113 A CA 0.720 52.678 52.037 -0.132 0.000 0.780 113 A CB -0.671 18.267 19.000 -0.104 0.000 0.828 113 A HN 1.325 nan 8.150 nan 0.000 0.476 114 A N 0.385 122.914 122.820 -0.486 0.000 2.445 114 A HA 0.426 4.751 4.320 0.009 0.000 0.242 114 A C 0.392 177.713 177.584 -0.438 0.000 1.075 114 A CA -0.078 51.547 52.037 -0.685 0.000 0.777 114 A CB 0.048 18.228 19.000 -1.366 0.000 1.013 114 A HN 0.463 nan 8.150 nan 0.000 0.493 115 K N 1.022 121.312 120.400 -0.184 0.000 2.098 115 K HA 0.338 4.663 4.320 0.009 0.000 0.261 115 K C -0.233 176.507 176.600 0.233 0.000 0.987 115 K CA -0.329 55.983 56.287 0.042 0.000 0.916 115 K CB 0.616 33.132 32.500 0.028 0.000 1.039 115 K HN 0.645 nan 8.250 nan 0.000 0.455 116 T N 2.907 117.649 114.554 0.313 0.000 2.866 116 T HA 0.025 4.381 4.350 0.009 0.000 0.293 116 T C -0.643 174.228 174.700 0.286 0.000 1.005 116 T CA 0.450 62.762 62.100 0.352 0.000 1.162 116 T CB 0.128 69.124 68.868 0.212 0.000 0.968 116 T HN 0.562 nan 8.240 nan 0.000 0.530 117 T N 6.569 121.340 114.554 0.362 0.000 3.143 117 T HA 0.400 4.756 4.350 0.009 0.000 0.312 117 T C -2.651 172.195 174.700 0.243 0.000 0.986 117 T CA -1.121 61.131 62.100 0.253 0.000 1.024 117 T CB 1.962 70.950 68.868 0.199 0.000 1.030 117 T HN 0.297 nan 8.240 nan 0.000 0.448 118 P HA 0.350 nan 4.420 nan 0.000 0.274 118 P C -2.724 174.568 177.300 -0.013 0.000 1.237 118 P CA -1.676 61.484 63.100 0.100 0.000 0.793 118 P CB -0.159 31.618 31.700 0.129 0.000 0.977 119 P HA 0.136 nan 4.420 nan 0.000 0.276 119 P C -0.412 176.824 177.300 -0.107 0.000 1.244 119 P CA -0.142 62.920 63.100 -0.063 0.000 0.801 119 P CB 0.478 32.075 31.700 -0.171 0.000 1.006 120 S N 0.300 115.920 115.700 -0.134 0.000 2.537 120 S HA 0.332 4.808 4.470 0.009 0.000 0.275 120 S C 0.015 174.291 174.600 -0.540 0.000 1.272 120 S CA -0.508 57.478 58.200 -0.356 0.000 1.050 120 S CB 0.367 63.336 63.200 -0.385 0.000 0.961 120 S HN 0.195 nan 8.310 nan 0.000 0.496 121 V N 4.580 124.142 119.914 -0.586 0.000 2.409 121 V HA 0.426 4.552 4.120 0.009 0.000 0.291 121 V C -1.353 174.468 176.094 -0.456 0.000 1.020 121 V CA -0.691 61.358 62.300 -0.418 0.000 0.848 121 V CB 0.496 32.179 31.823 -0.234 0.000 0.990 121 V HN 0.774 nan 8.190 nan 0.000 0.430 122 Y N 5.969 126.281 120.300 0.021 0.000 2.393 122 Y HA 0.590 5.145 4.550 0.008 0.000 0.341 122 Y C -2.292 173.636 175.900 0.046 0.000 0.988 122 Y CA -3.275 54.844 58.100 0.033 0.000 1.078 122 Y CB 1.997 40.480 38.460 0.039 0.000 1.203 122 Y HN 0.406 nan 8.280 nan 0.000 0.453 123 P HA 0.257 nan 4.420 nan 0.000 0.279 123 P C -0.949 176.446 177.300 0.158 0.000 1.239 123 P CA -0.172 63.030 63.100 0.170 0.000 0.789 123 P CB 1.387 33.181 31.700 0.157 0.000 0.933 124 L N 2.264 123.572 121.223 0.141 0.000 2.353 124 L HA 0.607 4.953 4.340 0.009 0.000 0.270 124 L C 0.269 177.160 176.870 0.036 0.000 1.003 124 L CA -0.658 54.238 54.840 0.093 0.000 0.862 124 L CB 1.329 43.446 42.059 0.097 0.000 1.221 124 L HN 0.360 nan 8.230 nan 0.000 0.430 125 A N 4.702 127.552 122.820 0.051 0.000 2.337 125 A HA 0.923 5.249 4.320 0.009 0.000 0.329 125 A C -2.454 175.161 177.584 0.052 0.000 1.146 125 A CA -1.495 50.568 52.037 0.044 0.000 0.800 125 A CB 0.730 19.840 19.000 0.183 0.000 1.220 125 A HN 0.379 nan 8.150 nan 0.000 0.472 126 P HA 0.159 nan 4.420 nan 0.000 0.268 126 P C 0.875 178.232 177.300 0.096 0.000 1.205 126 P CA 0.261 63.398 63.100 0.062 0.000 0.771 126 P CB 0.760 32.503 31.700 0.071 0.000 0.858 127 G N 0.640 109.479 108.800 0.065 0.000 2.813 127 G HA2 0.097 4.063 3.960 0.009 0.000 0.209 127 G HA3 0.097 4.063 3.960 0.009 0.000 0.209 127 G C 0.445 175.380 174.900 0.059 0.000 1.150 127 G CA 0.457 45.593 45.100 0.059 0.000 0.785 127 G HN 0.727 nan 8.290 nan 0.000 0.535 128 S N -2.296 113.444 115.700 0.066 0.000 2.685 128 S HA 0.655 5.130 4.470 0.009 0.000 0.282 128 S C 0.692 175.338 174.600 0.076 0.000 1.159 128 S CA 0.209 58.444 58.200 0.058 0.000 0.833 128 S CB 1.481 64.705 63.200 0.041 0.000 1.151 128 S HN 0.450 nan 8.310 nan 0.000 0.485 129 A N 0.240 123.096 122.820 0.061 0.000 2.238 129 A HA 0.658 4.984 4.320 0.009 0.000 0.208 129 A C 1.230 178.850 177.584 0.061 0.000 1.177 129 A CA 0.413 52.489 52.037 0.064 0.000 0.804 129 A CB -1.255 17.769 19.000 0.040 0.000 0.823 129 A HN 1.533 nan 8.150 nan 0.000 0.482 130 A N 0.315 123.166 122.820 0.052 0.000 2.546 130 A HA 0.368 4.693 4.320 0.009 0.000 0.243 130 A C 0.277 177.889 177.584 0.048 0.000 1.063 130 A CA 0.279 52.341 52.037 0.041 0.000 0.757 130 A CB -0.072 18.947 19.000 0.032 0.000 0.991 130 A HN 0.638 nan 8.150 nan 0.000 0.503 131 Q N 0.456 120.280 119.800 0.040 0.000 2.248 131 Q HA 0.611 4.956 4.340 0.009 0.000 0.263 131 Q C -0.877 175.139 176.000 0.026 0.000 1.007 131 Q CA -0.515 55.311 55.803 0.039 0.000 0.877 131 Q CB 2.102 30.864 28.738 0.039 0.000 1.315 131 Q HN 0.692 nan 8.270 nan 0.000 0.454 132 T N 2.158 116.725 114.554 0.021 0.000 2.890 132 T HA 0.180 4.535 4.350 0.009 0.000 0.295 132 T C -0.376 174.332 174.700 0.013 0.000 0.993 132 T CA -0.610 61.499 62.100 0.015 0.000 0.979 132 T CB 0.451 69.326 68.868 0.011 0.000 0.967 132 T HN 0.723 nan 8.240 nan 0.000 0.441 133 N N 2.237 120.944 118.700 0.012 0.000 2.714 133 N HA -0.234 4.512 4.740 0.009 0.000 0.252 133 N C 0.395 175.913 175.510 0.012 0.000 1.014 133 N CA 1.160 54.217 53.050 0.011 0.000 0.735 133 N CB -1.425 37.066 38.487 0.008 0.000 0.924 133 N HN 0.763 nan 8.380 nan 0.000 0.540 134 S N -2.386 113.325 115.700 0.018 0.000 3.473 134 S HA -0.240 4.235 4.470 0.009 0.000 0.339 134 S C 0.064 174.678 174.600 0.024 0.000 1.148 134 S CA 1.330 59.544 58.200 0.023 0.000 0.969 134 S CB -0.690 62.522 63.200 0.020 0.000 0.936 134 S HN 0.513 nan 8.310 nan 0.000 0.530 135 M N 0.804 120.416 119.600 0.019 0.000 2.528 135 M HA 0.621 5.106 4.480 0.009 0.000 0.321 135 M C -0.002 176.307 176.300 0.014 0.000 1.153 135 M CA -0.837 54.469 55.300 0.010 0.000 0.951 135 M CB 1.497 34.093 32.600 -0.007 0.000 1.705 135 M HN 0.038 nan 8.290 nan 0.000 0.451 136 V N -0.370 119.545 119.914 0.001 0.000 2.495 136 V HA 0.715 4.841 4.120 0.009 0.000 0.298 136 V C -0.067 175.950 176.094 -0.127 0.000 1.031 136 V CA -0.567 61.715 62.300 -0.030 0.000 0.871 136 V CB 1.375 33.210 31.823 0.020 0.000 0.988 136 V HN 0.847 nan 8.190 nan 0.000 0.432 137 T N 6.433 120.905 114.554 -0.135 0.000 2.767 137 T HA 0.727 5.083 4.350 0.009 0.000 0.284 137 T C -0.218 174.327 174.700 -0.258 0.000 0.973 137 T CA -0.133 61.862 62.100 -0.175 0.000 0.996 137 T CB 0.735 69.551 68.868 -0.086 0.000 0.927 137 T HN 0.564 nan 8.240 nan 0.000 0.456 138 L N 1.878 122.877 121.223 -0.374 0.000 2.286 138 L HA 0.967 5.313 4.340 0.009 0.000 0.265 138 L C 0.715 177.432 176.870 -0.255 0.000 1.012 138 L CA -0.959 53.638 54.840 -0.405 0.000 0.818 138 L CB 1.990 43.663 42.059 -0.644 0.000 1.337 138 L HN 0.781 nan 8.230 nan 0.000 0.438 139 G N -1.099 107.684 108.800 -0.028 0.000 2.663 139 G HA2 0.535 4.501 3.960 0.009 0.000 0.299 139 G HA3 0.535 4.501 3.960 0.009 0.000 0.299 139 G C -2.252 172.908 174.900 0.432 0.000 1.372 139 G CA -0.424 44.817 45.100 0.236 0.000 0.781 139 G HN 0.706 nan 8.290 nan 0.000 0.491 140 c N 0.369 119.206 118.600 0.396 0.000 2.705 140 c HA 0.660 5.236 4.570 0.009 0.000 0.369 140 c C -1.358 172.834 174.090 0.170 0.000 1.069 140 c CA -0.755 55.707 56.329 0.221 0.000 1.260 140 c CB 0.097 42.623 42.510 0.026 0.000 1.764 140 c HN 0.935 nan 8.230 nan 0.000 0.469 141 L N 7.348 128.665 121.223 0.157 0.000 2.272 141 L HA 0.767 5.112 4.340 0.009 0.000 0.289 141 L C -0.683 176.255 176.870 0.114 0.000 1.032 141 L CA 0.079 55.021 54.840 0.171 0.000 0.810 141 L CB 1.496 43.696 42.059 0.235 0.000 1.205 141 L HN 0.552 nan 8.230 nan 0.000 0.422 142 V N 5.787 125.766 119.914 0.108 0.000 2.313 142 V HA 0.487 4.612 4.120 0.009 0.000 0.278 142 V C -0.079 176.127 176.094 0.187 0.000 1.017 142 V CA -0.641 61.694 62.300 0.058 0.000 0.823 142 V CB 0.919 32.743 31.823 0.001 0.000 1.010 142 V HN 0.779 nan 8.190 nan 0.000 0.443 143 K N 3.123 123.607 120.400 0.140 0.000 2.378 143 K HA 0.651 4.977 4.320 0.009 0.000 0.252 143 K C 0.572 177.274 176.600 0.171 0.000 0.931 143 K CA 0.112 56.512 56.287 0.189 0.000 0.794 143 K CB 1.782 34.418 32.500 0.226 0.000 1.181 143 K HN 0.899 nan 8.250 nan 0.000 0.425 144 G N 3.151 112.029 108.800 0.130 0.000 2.248 144 G HA2 -0.265 3.701 3.960 0.009 0.000 0.263 144 G HA3 -0.265 3.701 3.960 0.009 0.000 0.263 144 G C -0.766 174.206 174.900 0.119 0.000 1.082 144 G CA 0.775 45.922 45.100 0.078 0.000 0.863 144 G HN 0.634 nan 8.290 nan 0.000 0.495 145 Y N -1.895 118.443 120.300 0.064 0.000 2.534 145 Y HA 0.888 5.444 4.550 0.010 0.000 0.329 145 Y C -0.405 175.660 175.900 0.275 0.000 1.154 145 Y CA -2.991 55.118 58.100 0.015 0.000 1.192 145 Y CB 1.484 39.769 38.460 -0.292 0.000 1.275 145 Y HN 0.484 nan 8.280 nan 0.000 0.491 146 F N 3.082 123.194 119.950 0.270 0.000 2.654 146 F HA 0.621 5.153 4.527 0.009 0.000 0.314 146 F C -3.042 173.027 175.800 0.448 0.000 1.116 146 F CA -2.207 55.997 58.000 0.340 0.000 1.017 146 F CB 2.256 41.373 39.000 0.196 0.000 1.285 146 F HN 0.450 nan 8.300 nan 0.000 0.448 147 P HA 0.222 nan 4.420 nan 0.000 0.297 147 P C -0.962 176.273 177.300 -0.109 0.000 1.307 147 P CA -0.260 62.349 63.100 -0.818 0.000 0.773 147 P CB 0.967 32.122 31.700 -0.907 0.000 1.265 148 E N 0.296 120.280 120.200 -0.360 0.000 2.404 148 E HA 0.178 4.533 4.350 0.009 0.000 0.261 148 E C -1.714 174.819 176.600 -0.112 0.000 1.074 148 E CA -0.750 55.521 56.400 -0.215 0.000 0.917 148 E CB -0.345 29.102 29.700 -0.422 0.000 0.965 148 E HN 0.428 nan 8.360 nan 0.000 0.433 149 P HA 0.274 nan 4.420 nan 0.000 0.287 149 P C -0.740 176.548 177.300 -0.020 0.000 1.292 149 P CA -0.611 62.468 63.100 -0.034 0.000 0.879 149 P CB 1.118 32.784 31.700 -0.057 0.000 1.214 150 V N -2.824 116.999 119.914 -0.151 0.000 2.881 150 V HA 0.889 5.015 4.120 0.009 0.000 0.316 150 V C -0.245 175.765 176.094 -0.140 0.000 1.070 150 V CA -0.653 61.511 62.300 -0.227 0.000 0.976 150 V CB 1.179 32.677 31.823 -0.542 0.000 1.038 150 V HN 0.783 nan 8.190 nan 0.000 0.446 151 T N 0.074 114.552 114.554 -0.127 0.000 2.841 151 T HA 0.785 5.140 4.350 0.009 0.000 0.283 151 T C -0.670 173.955 174.700 -0.125 0.000 1.000 151 T CA -0.659 61.382 62.100 -0.098 0.000 0.977 151 T CB 1.364 70.186 68.868 -0.076 0.000 0.979 151 T HN 0.867 nan 8.240 nan 0.000 0.446 152 V N 3.464 123.310 119.914 -0.112 0.000 2.459 152 V HA 0.770 4.896 4.120 0.009 0.000 0.295 152 V C 0.674 176.674 176.094 -0.157 0.000 1.029 152 V CA -0.679 61.517 62.300 -0.175 0.000 0.874 152 V CB 1.471 33.200 31.823 -0.156 0.000 0.985 152 V HN 1.269 nan 8.190 nan 0.000 0.438 153 T N 0.073 114.480 114.554 -0.245 0.000 2.910 153 T HA 0.747 5.102 4.350 0.009 0.000 0.287 153 T C -1.386 173.079 174.700 -0.392 0.000 1.050 153 T CA -0.755 61.243 62.100 -0.170 0.000 1.011 153 T CB 1.888 70.714 68.868 -0.071 0.000 1.195 153 T HN 0.476 nan 8.240 nan 0.000 0.540 154 W N 0.560 121.844 121.300 -0.027 0.000 2.683 154 W HA 0.533 5.202 4.660 0.014 0.000 0.329 154 W C -0.168 176.343 176.519 -0.013 0.000 1.037 154 W CA -0.485 56.847 57.345 -0.022 0.000 1.232 154 W CB 1.025 30.465 29.460 -0.032 0.000 1.390 154 W HN 0.804 nan 8.180 nan 0.000 0.465 155 N N 1.860 120.677 118.700 0.195 0.000 2.716 155 N HA -0.241 4.504 4.740 0.009 0.000 0.250 155 N C 0.150 175.700 175.510 0.067 0.000 1.033 155 N CA 1.709 54.832 53.050 0.122 0.000 0.727 155 N CB -1.616 36.954 38.487 0.138 0.000 0.950 155 N HN 0.521 nan 8.380 nan 0.000 0.541 156 S N -3.017 112.698 115.700 0.026 0.000 3.587 156 S HA -0.128 4.347 4.470 0.009 0.000 0.337 156 S C 1.401 176.010 174.600 0.015 0.000 1.119 156 S CA 1.698 59.899 58.200 0.003 0.000 0.976 156 S CB -1.599 61.603 63.200 0.003 0.000 0.922 156 S HN 1.646 nan 8.310 nan 0.000 0.503 157 G N -0.687 108.134 108.800 0.035 0.000 2.217 157 G HA2 -0.342 3.623 3.960 0.009 0.000 0.246 157 G HA3 -0.342 3.623 3.960 0.009 0.000 0.246 157 G C 0.906 175.835 174.900 0.049 0.000 0.990 157 G CA 0.691 45.815 45.100 0.040 0.000 0.627 157 G HN 0.840 nan 8.290 nan 0.000 0.522 158 S N -0.395 115.338 115.700 0.055 0.000 2.399 158 S HA 0.124 4.600 4.470 0.009 0.000 0.231 158 S C 1.091 175.723 174.600 0.053 0.000 1.022 158 S CA 0.773 59.003 58.200 0.050 0.000 0.983 158 S CB -0.043 63.188 63.200 0.052 0.000 0.803 158 S HN 0.464 nan 8.310 nan 0.000 0.480 159 L N 1.931 123.205 121.223 0.085 0.000 2.283 159 L HA 0.279 4.624 4.340 0.009 0.000 0.281 159 L C 0.778 177.688 176.870 0.066 0.000 1.033 159 L CA -0.351 54.527 54.840 0.063 0.000 0.848 159 L CB 1.292 43.398 42.059 0.078 0.000 1.226 159 L HN 0.220 nan 8.230 nan 0.000 0.429 160 S N -0.556 115.154 115.700 0.016 0.000 2.575 160 S HA 0.060 4.535 4.470 0.009 0.000 0.230 160 S C 0.789 175.363 174.600 -0.044 0.000 1.062 160 S CA -0.217 57.987 58.200 0.008 0.000 0.913 160 S CB 0.518 63.722 63.200 0.008 0.000 0.837 160 S HN 0.463 nan 8.310 nan 0.000 0.487 161 S N 0.838 116.501 115.700 -0.061 0.000 2.584 161 S HA 0.504 4.980 4.470 0.009 0.000 0.273 161 S C 1.222 175.734 174.600 -0.147 0.000 1.311 161 S CA 0.538 58.683 58.200 -0.092 0.000 1.034 161 S CB 0.223 63.384 63.200 -0.064 0.000 0.939 161 S HN 1.689 nan 8.310 nan 0.000 0.513 162 G N 1.864 110.548 108.800 -0.193 0.000 2.153 162 G HA2 -0.193 3.773 3.960 0.009 0.000 0.252 162 G HA3 -0.193 3.773 3.960 0.009 0.000 0.252 162 G C -0.056 174.619 174.900 -0.375 0.000 0.994 162 G CA 0.236 45.183 45.100 -0.256 0.000 0.698 162 G HN 1.054 nan 8.290 nan 0.000 0.521 163 V N 1.926 121.603 119.914 -0.394 0.000 2.472 163 V HA 0.589 4.714 4.120 0.009 0.000 0.290 163 V C -0.018 175.768 176.094 -0.513 0.000 1.037 163 V CA -0.863 61.227 62.300 -0.350 0.000 0.908 163 V CB 1.625 33.374 31.823 -0.122 0.000 0.985 163 V HN 0.365 nan 8.190 nan 0.000 0.454 164 H N 2.141 121.139 119.070 -0.120 0.000 2.800 164 H HA 0.378 4.941 4.556 0.011 0.000 0.322 164 H C -0.529 174.628 175.328 -0.285 0.000 0.979 164 H CA -0.434 55.433 56.048 -0.302 0.000 1.277 164 H CB 1.873 31.335 29.762 -0.500 0.000 1.484 164 H HN 0.517 nan 8.280 nan 0.000 0.512 165 T N 4.907 119.387 114.554 -0.123 0.000 2.743 165 T HA 0.297 4.653 4.350 0.009 0.000 0.292 165 T C 0.280 174.917 174.700 -0.105 0.000 0.972 165 T CA -0.441 61.657 62.100 -0.005 0.000 0.967 165 T CB 0.086 68.991 68.868 0.062 0.000 0.926 165 T HN 0.177 nan 8.240 nan 0.000 0.459 166 F N 3.623 123.647 119.950 0.123 0.000 2.371 166 F HA 0.410 4.942 4.527 0.008 0.000 0.329 166 F C -1.667 174.192 175.800 0.099 0.000 1.107 166 F CA -2.463 55.598 58.000 0.102 0.000 1.137 166 F CB 0.121 39.175 39.000 0.091 0.000 1.214 166 F HN 0.342 nan 8.300 nan 0.000 0.536 167 P HA 0.106 nan 4.420 nan 0.000 0.267 167 P C -0.891 176.541 177.300 0.221 0.000 1.200 167 P CA -0.212 63.004 63.100 0.195 0.000 0.772 167 P CB 0.390 32.196 31.700 0.176 0.000 0.855 168 A N 2.624 125.564 122.820 0.201 0.000 2.445 168 A HA 0.430 4.756 4.320 0.009 0.000 0.242 168 A C 0.198 177.929 177.584 0.245 0.000 1.075 168 A CA -0.217 51.965 52.037 0.242 0.000 0.777 168 A CB -0.154 18.989 19.000 0.237 0.000 1.013 168 A HN 0.468 nan 8.150 nan 0.000 0.493 169 V N 0.828 120.868 119.914 0.210 0.000 2.667 169 V HA 0.655 4.781 4.120 0.009 0.000 0.308 169 V C -0.151 175.982 176.094 0.065 0.000 1.048 169 V CA -0.963 61.423 62.300 0.144 0.000 0.928 169 V CB 1.384 33.258 31.823 0.084 0.000 1.004 169 V HN 0.751 nan 8.190 nan 0.000 0.444 170 L N 4.734 125.929 121.223 -0.045 0.000 2.265 170 L HA 0.491 4.836 4.340 0.009 0.000 0.288 170 L C 0.052 176.832 176.870 -0.150 0.000 1.058 170 L CA -0.170 54.511 54.840 -0.265 0.000 0.809 170 L CB 1.286 43.155 42.059 -0.316 0.000 1.179 170 L HN 0.947 nan 8.230 nan 0.000 0.429 171 Q N 2.243 121.948 119.800 -0.158 0.000 2.325 171 Q HA 0.372 4.718 4.340 0.009 0.000 0.270 171 Q C -0.214 175.712 176.000 -0.124 0.000 1.020 171 Q CA -0.840 54.901 55.803 -0.102 0.000 0.785 171 Q CB 1.709 30.413 28.738 -0.057 0.000 1.259 171 Q HN 0.509 nan 8.270 nan 0.000 0.452 172 S N 3.003 118.638 115.700 -0.107 0.000 3.524 172 S HA -0.190 4.286 4.470 0.009 0.000 0.377 172 S C -0.155 174.360 174.600 -0.143 0.000 0.949 172 S CA 1.138 59.276 58.200 -0.103 0.000 1.264 172 S CB -1.279 61.878 63.200 -0.072 0.000 0.918 172 S HN 1.029 nan 8.310 nan 0.000 0.517 173 D N -2.245 118.041 120.400 -0.189 0.000 2.837 173 D HA -0.201 4.445 4.640 0.009 0.000 0.195 173 D C 0.067 176.188 176.300 -0.299 0.000 1.033 173 D CA 1.825 55.672 54.000 -0.256 0.000 1.021 173 D CB -0.940 39.708 40.800 -0.254 0.000 1.101 173 D HN 0.609 nan 8.370 nan 0.000 0.431 174 L N -0.475 120.587 121.223 -0.268 0.000 2.323 174 L HA 0.546 4.891 4.340 0.009 0.000 0.265 174 L C -0.123 176.510 176.870 -0.395 0.000 1.012 174 L CA -1.067 53.635 54.840 -0.230 0.000 0.820 174 L CB 1.206 43.209 42.059 -0.093 0.000 1.334 174 L HN -0.223 nan 8.230 nan 0.000 0.427 175 Y N -0.505 119.589 120.300 -0.343 0.000 2.387 175 Y HA 0.557 5.112 4.550 0.009 0.000 0.330 175 Y C 0.192 175.823 175.900 -0.448 0.000 1.133 175 Y CA -0.440 57.344 58.100 -0.527 0.000 1.152 175 Y CB 2.177 40.026 38.460 -1.019 0.000 1.215 175 Y HN 0.384 nan 8.280 nan 0.000 0.466 176 T N 4.380 118.946 114.554 0.019 0.000 2.912 176 T HA 0.695 5.051 4.350 0.009 0.000 0.299 176 T C -1.416 173.424 174.700 0.232 0.000 1.052 176 T CA -0.686 61.506 62.100 0.153 0.000 0.996 176 T CB 1.299 70.231 68.868 0.106 0.000 1.070 176 T HN 0.489 nan 8.240 nan 0.000 0.465 177 L N -0.527 120.869 121.223 0.287 0.000 2.502 177 L HA 1.025 5.371 4.340 0.009 0.000 0.253 177 L C -0.749 176.251 176.870 0.216 0.000 1.070 177 L CA -0.765 54.226 54.840 0.252 0.000 0.871 177 L CB 1.580 43.811 42.059 0.287 0.000 1.487 177 L HN 0.517 nan 8.230 nan 0.000 0.408 178 S N -0.501 115.346 115.700 0.244 0.000 2.599 178 S HA 0.853 5.329 4.470 0.009 0.000 0.287 178 S C -1.270 173.569 174.600 0.399 0.000 1.105 178 S CA -0.506 57.848 58.200 0.256 0.000 0.899 178 S CB 1.754 65.051 63.200 0.161 0.000 1.100 178 S HN 0.911 nan 8.310 nan 0.000 0.482 179 S N 1.456 117.387 115.700 0.385 0.000 2.571 179 S HA 0.691 5.166 4.470 0.009 0.000 0.284 179 S C -0.862 174.039 174.600 0.500 0.000 1.128 179 S CA -0.568 57.915 58.200 0.472 0.000 0.970 179 S CB 0.939 64.410 63.200 0.452 0.000 1.039 179 S HN 0.788 nan 8.310 nan 0.000 0.485 180 S N 3.063 118.982 115.700 0.365 0.000 2.537 180 S HA 0.853 5.329 4.470 0.009 0.000 0.301 180 S C -0.807 173.655 174.600 -0.229 0.000 1.092 180 S CA -0.695 57.568 58.200 0.105 0.000 1.048 180 S CB 1.624 64.939 63.200 0.192 0.000 1.053 180 S HN 0.843 nan 8.310 nan 0.000 0.501 181 V N 1.891 121.446 119.914 -0.599 0.000 2.709 181 V HA 0.724 4.849 4.120 0.009 0.000 0.308 181 V C -1.004 174.804 176.094 -0.477 0.000 1.062 181 V CA -0.186 61.665 62.300 -0.749 0.000 0.901 181 V CB 2.373 33.312 31.823 -1.472 0.000 1.003 181 V HN 1.147 nan 8.190 nan 0.000 0.425 182 T N 5.958 120.317 114.554 -0.325 0.000 2.786 182 T HA 0.677 5.033 4.350 0.009 0.000 0.283 182 T C -0.556 174.036 174.700 -0.180 0.000 0.992 182 T CA -0.336 61.636 62.100 -0.214 0.000 0.954 182 T CB 1.303 70.098 68.868 -0.121 0.000 0.934 182 T HN 1.037 nan 8.240 nan 0.000 0.440 183 V N 1.316 121.142 119.914 -0.146 0.000 3.102 183 V HA 0.809 4.935 4.120 0.009 0.000 0.312 183 V C -3.080 173.004 176.094 -0.017 0.000 1.135 183 V CA -3.479 58.776 62.300 -0.076 0.000 1.022 183 V CB 1.648 33.434 31.823 -0.062 0.000 1.056 183 V HN 0.456 nan 8.190 nan 0.000 0.436 184 P HA 0.173 nan 4.420 nan 0.000 0.265 184 P C 0.859 178.204 177.300 0.074 0.000 1.187 184 P CA 0.428 63.547 63.100 0.032 0.000 0.766 184 P CB 0.644 32.360 31.700 0.028 0.000 0.820 185 S N 1.367 117.113 115.700 0.077 0.000 2.419 185 S HA -0.167 4.309 4.470 0.009 0.000 0.235 185 S C 1.771 176.428 174.600 0.096 0.000 1.019 185 S CA 1.822 60.090 58.200 0.112 0.000 0.982 185 S CB -0.812 62.437 63.200 0.081 0.000 0.789 185 S HN 0.678 nan 8.310 nan 0.000 0.490 186 S N 1.568 117.306 115.700 0.063 0.000 2.453 186 S HA -0.087 4.389 4.470 0.009 0.000 0.231 186 S C 1.904 176.534 174.600 0.050 0.000 1.005 186 S CA 1.188 59.413 58.200 0.041 0.000 0.949 186 S CB -0.840 62.376 63.200 0.027 0.000 0.774 186 S HN 0.729 nan 8.310 nan 0.000 0.510 187 T N -3.642 110.962 114.554 0.083 0.000 3.044 187 T HA 0.140 4.496 4.350 0.009 0.000 0.255 187 T C 0.037 174.838 174.700 0.169 0.000 1.073 187 T CA -0.256 61.904 62.100 0.099 0.000 1.125 187 T CB -0.364 68.557 68.868 0.089 0.000 0.908 187 T HN 0.563 nan 8.240 nan 0.000 0.480 188 W N 3.033 124.332 121.300 -0.003 0.000 2.702 188 W HA 0.558 5.216 4.660 -0.003 0.000 0.331 188 W C -2.568 173.954 176.519 0.005 0.000 1.049 188 W CA -2.503 54.844 57.345 0.003 0.000 1.230 188 W CB 2.276 31.734 29.460 -0.002 0.000 1.408 188 W HN -0.149 nan 8.180 nan 0.000 0.492 189 P HA 0.036 nan 4.420 nan 0.000 0.259 189 P C 0.856 177.881 177.300 -0.458 0.000 1.530 189 P CA 0.373 62.730 63.100 -1.239 0.000 1.022 189 P CB 0.256 31.003 31.700 -1.588 0.000 1.514 190 S N -1.148 114.420 115.700 -0.220 0.000 2.423 190 S HA -0.039 4.437 4.470 0.009 0.000 0.231 190 S C 0.693 175.265 174.600 -0.047 0.000 1.014 190 S CA 0.454 58.588 58.200 -0.110 0.000 0.965 190 S CB -0.558 62.605 63.200 -0.061 0.000 0.785 190 S HN 0.242 nan 8.310 nan 0.000 0.495 191 E N 1.319 121.521 120.200 0.003 0.000 2.183 191 E HA 0.385 4.741 4.350 0.009 0.000 0.271 191 E C -0.984 175.698 176.600 0.138 0.000 0.919 191 E CA -0.596 55.843 56.400 0.066 0.000 0.781 191 E CB 1.564 31.318 29.700 0.089 0.000 1.140 191 E HN 0.070 nan 8.360 nan 0.000 0.402 192 T N 1.589 116.221 114.554 0.130 0.000 2.928 192 T HA 0.142 4.498 4.350 0.009 0.000 0.305 192 T C -0.156 174.697 174.700 0.254 0.000 1.035 192 T CA -0.150 62.064 62.100 0.190 0.000 1.145 192 T CB 0.405 69.349 68.868 0.126 0.000 0.963 192 T HN 0.085 nan 8.240 nan 0.000 0.545 193 V N 3.903 124.024 119.914 0.345 0.000 2.487 193 V HA 0.511 4.637 4.120 0.009 0.000 0.298 193 V C 0.030 176.313 176.094 0.314 0.000 1.028 193 V CA -0.671 61.811 62.300 0.304 0.000 0.860 193 V CB 2.182 34.123 31.823 0.196 0.000 0.991 193 V HN 1.011 nan 8.190 nan 0.000 0.427 194 T N 3.507 118.238 114.554 0.294 0.000 2.881 194 T HA 0.380 4.736 4.350 0.009 0.000 0.290 194 T C -0.310 174.377 174.700 -0.022 0.000 1.000 194 T CA -0.449 61.741 62.100 0.149 0.000 0.978 194 T CB 1.267 70.180 68.868 0.075 0.000 0.997 194 T HN 0.949 nan 8.240 nan 0.000 0.443 195 c N 3.032 121.399 118.600 -0.388 0.000 2.350 195 c HA 0.761 5.336 4.570 0.009 0.000 0.348 195 c C -0.083 173.709 174.090 -0.496 0.000 1.260 195 c CA -1.109 54.641 56.329 -0.964 0.000 1.966 195 c CB -1.013 40.571 42.510 -1.544 0.000 2.380 195 c HN 0.901 nan 8.230 nan 0.000 0.535 196 N N 1.637 120.062 118.700 -0.458 0.000 2.392 196 N HA 0.616 5.362 4.740 0.009 0.000 0.283 196 N C -1.300 174.048 175.510 -0.270 0.000 1.003 196 N CA -0.586 52.301 53.050 -0.271 0.000 0.892 196 N CB 1.913 40.292 38.487 -0.180 0.000 1.193 196 N HN 0.616 nan 8.380 nan 0.000 0.487 197 V N 1.258 121.044 119.914 -0.214 0.000 2.380 197 V HA 0.678 4.803 4.120 0.009 0.000 0.286 197 V C -0.351 175.654 176.094 -0.149 0.000 1.015 197 V CA -0.823 61.356 62.300 -0.203 0.000 0.834 197 V CB 1.012 32.702 31.823 -0.222 0.000 1.009 197 V HN 0.835 nan 8.190 nan 0.000 0.428 198 A N 3.215 125.957 122.820 -0.129 0.000 2.301 198 A HA 0.671 4.997 4.320 0.009 0.000 0.312 198 A C -0.329 177.223 177.584 -0.053 0.000 1.182 198 A CA -0.400 51.587 52.037 -0.083 0.000 0.826 198 A CB 0.416 19.370 19.000 -0.077 0.000 1.134 198 A HN 0.963 nan 8.150 nan 0.000 0.501 199 H N 4.344 123.323 119.070 -0.152 0.000 2.791 199 H HA 0.276 4.838 4.556 0.009 0.000 0.272 199 H C -2.214 173.055 175.328 -0.099 0.000 1.188 199 H CA -1.972 53.982 56.048 -0.157 0.000 1.436 199 H CB 1.497 31.165 29.762 -0.157 0.000 1.467 199 H HN 0.403 nan 8.280 nan 0.000 0.500 200 P HA -0.171 nan 4.420 nan 0.000 0.216 200 P C 1.374 178.496 177.300 -0.296 0.000 1.150 200 P CA 1.741 64.712 63.100 -0.215 0.000 0.843 200 P CB 0.212 31.818 31.700 -0.158 0.000 0.787 201 A N -0.176 122.337 122.820 -0.512 0.000 2.019 201 A HA -0.142 4.184 4.320 0.009 0.000 0.219 201 A C 2.125 179.536 177.584 -0.288 0.000 1.164 201 A CA 2.126 53.923 52.037 -0.400 0.000 0.644 201 A CB -1.256 17.492 19.000 -0.420 0.000 0.805 201 A HN 0.368 nan 8.150 nan 0.000 0.449 202 S N -2.142 113.351 115.700 -0.346 0.000 2.539 202 S HA 0.270 4.745 4.470 0.009 0.000 0.221 202 S C 0.673 175.243 174.600 -0.051 0.000 0.987 202 S CA 0.812 58.970 58.200 -0.071 0.000 0.929 202 S CB -0.288 62.986 63.200 0.122 0.000 0.832 202 S HN 1.080 nan 8.310 nan 0.000 0.492 203 S N 1.932 117.572 115.700 -0.099 0.000 3.477 203 S HA -0.158 4.318 4.470 0.009 0.000 0.371 203 S C 0.239 174.822 174.600 -0.029 0.000 0.965 203 S CA 0.855 59.017 58.200 -0.062 0.000 1.239 203 S CB -2.093 61.078 63.200 -0.048 0.000 0.918 203 S HN 1.122 nan 8.310 nan 0.000 0.498 204 T N -0.462 114.087 114.554 -0.009 0.000 2.888 204 T HA 0.708 5.064 4.350 0.009 0.000 0.284 204 T C -0.703 173.987 174.700 -0.016 0.000 1.017 204 T CA -0.883 61.218 62.100 0.002 0.000 1.022 204 T CB 1.971 70.858 68.868 0.032 0.000 1.013 204 T HN 0.421 nan 8.240 nan 0.000 0.465 205 K N 1.997 122.378 120.400 -0.032 0.000 2.541 205 K HA 0.622 4.947 4.320 0.009 0.000 0.250 205 K C -1.856 174.710 176.600 -0.057 0.000 0.950 205 K CA -0.739 55.518 56.287 -0.051 0.000 0.805 205 K CB 1.922 34.392 32.500 -0.050 0.000 1.166 205 K HN 0.566 nan 8.250 nan 0.000 0.430 206 V N 3.330 123.195 119.914 -0.080 0.000 2.604 206 V HA 0.365 4.490 4.120 0.009 0.000 0.305 206 V C -0.909 175.123 176.094 -0.104 0.000 1.043 206 V CA -0.875 61.374 62.300 -0.084 0.000 0.888 206 V CB 2.026 33.792 31.823 -0.096 0.000 0.995 206 V HN 0.784 nan 8.190 nan 0.000 0.429 207 D N 3.269 123.620 120.400 -0.082 0.000 2.192 207 D HA 0.554 5.199 4.640 0.009 0.000 0.246 207 D C -0.495 175.764 176.300 -0.069 0.000 1.042 207 D CA -0.560 53.389 54.000 -0.085 0.000 0.847 207 D CB 2.215 42.984 40.800 -0.051 0.000 1.186 207 D HN 0.306 nan 8.370 nan 0.000 0.461 208 K N 1.578 121.929 120.400 -0.082 0.000 2.579 208 K HA 0.202 4.527 4.320 0.009 0.000 0.250 208 K C -0.821 175.789 176.600 0.018 0.000 0.952 208 K CA -0.701 55.568 56.287 -0.030 0.000 0.857 208 K CB 1.089 33.563 32.500 -0.043 0.000 1.123 208 K HN 0.187 nan 8.250 nan 0.000 0.433 209 K N 5.087 125.527 120.400 0.067 0.000 2.298 209 K HA 0.216 4.542 4.320 0.009 0.000 0.280 209 K C -0.228 176.481 176.600 0.183 0.000 1.032 209 K CA -0.516 55.850 56.287 0.131 0.000 0.958 209 K CB 0.480 33.053 32.500 0.121 0.000 0.978 209 K HN 0.495 nan 8.250 nan 0.000 0.472 210 I N 5.284 126.011 120.570 0.262 0.000 2.379 210 I HA 0.104 4.280 4.170 0.009 0.000 0.290 210 I C -0.165 176.231 176.117 0.464 0.000 1.063 210 I CA -0.459 61.022 61.300 0.302 0.000 1.351 210 I CB 0.697 38.799 38.000 0.171 0.000 1.410 210 I HN 0.295 nan 8.210 nan 0.000 0.505 211 V N 9.025 129.157 119.914 0.363 0.000 2.398 211 V HA 0.352 4.477 4.120 0.009 0.000 0.286 211 V C -1.885 174.422 176.094 0.354 0.000 1.026 211 V CA -1.580 60.900 62.300 0.299 0.000 0.868 211 V CB 1.619 33.540 31.823 0.163 0.000 0.982 211 V HN 0.614 nan 8.190 nan 0.000 0.443 212 P HA 0.168 nan 4.420 nan 0.000 0.266 212 P C -0.194 177.179 177.300 0.123 0.000 1.195 212 P CA -0.176 63.018 63.100 0.156 0.000 0.768 212 P CB 0.540 32.085 31.700 -0.258 0.000 0.838 213 R N 0.034 120.623 120.500 0.148 0.000 2.538 213 R HA 0.158 4.504 4.340 0.009 0.000 0.372 213 R C 0.267 176.611 176.300 0.073 0.000 0.950 213 R CA -0.478 55.678 56.100 0.093 0.000 1.168 213 R CB 0.012 30.372 30.300 0.100 0.000 1.542 213 R HN 0.392 nan 8.270 nan 0.000 0.536 214 D N 1.194 121.641 120.400 0.079 0.000 2.384 214 D HA 0.015 4.661 4.640 0.009 0.000 0.244 214 D C 0.308 176.626 176.300 0.029 0.000 1.251 214 D CA -0.233 53.802 54.000 0.058 0.000 0.961 214 D CB 1.528 42.371 40.800 0.072 0.000 1.116 214 D HN 0.340 nan 8.370 nan 0.000 0.484 215 C N -1.465 117.848 119.300 0.023 0.000 2.913 215 C HA 0.706 5.171 4.460 0.009 0.000 0.246 215 C C 0.867 175.863 174.990 0.009 0.000 1.857 215 C CA 0.087 59.111 59.018 0.011 0.000 1.690 215 C CB -0.887 26.860 27.740 0.011 0.000 3.235 215 C HN 1.026 nan 8.230 nan 0.000 0.475 216 G N 0.000 108.806 108.800 0.010 0.000 5.446 216 G HA2 0.000 3.966 3.960 0.009 0.000 0.244 216 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 216 G CA 0.000 45.105 45.100 0.007 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925