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 2zjq_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQINVIGQNG GRTIELPLPE VNSGVLHEVV TWQLASRRRG TASTRTRAQV DATA SEQUENCE SKTGRKMYGQ KGTGNARHGD RSVPTFVGGG VAFGPKPRSY DYTLPRQVRQ DATA SEQUENCE LGLAMAIASR QEGGKLVAVD GFDIADAKTK NFISWAKQNG LDGTEKVLLV DATA SEQUENCE TDDENTRRAA RNVSWVSVLP VAGVNVYDIL RHDRLVIDAA ALEIVEE 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 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.043 52.037 0.009 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 Q N 2.171 121.979 119.800 0.013 0.000 2.325 3 Q HA 0.598 4.938 4.340 -0.000 0.000 0.262 3 Q C 0.059 176.069 176.000 0.016 0.000 0.968 3 Q CA -0.810 55.001 55.803 0.014 0.000 0.877 3 Q CB 0.794 29.542 28.738 0.016 0.000 1.253 3 Q HN 1.111 nan 8.270 nan 0.000 0.448 4 I N 1.151 121.728 120.570 0.012 0.000 2.752 4 I HA 0.073 4.243 4.170 -0.000 0.000 0.289 4 I C -0.014 176.115 176.117 0.020 0.000 1.197 4 I CA 0.051 61.359 61.300 0.013 0.000 1.432 4 I CB 0.262 38.267 38.000 0.007 0.000 1.359 4 I HN 0.515 nan 8.210 nan 0.000 0.571 5 N N 3.715 122.431 118.700 0.026 0.000 2.263 5 N HA 0.217 4.957 4.740 -0.000 0.000 0.239 5 N C 0.571 176.104 175.510 0.037 0.000 1.317 5 N CA -0.612 52.460 53.050 0.038 0.000 0.909 5 N CB 1.244 39.756 38.487 0.043 0.000 1.171 5 N HN 0.580 nan 8.380 nan 0.000 0.492 6 V N -0.552 119.397 119.914 0.058 0.000 3.350 6 V HA 0.207 4.327 4.120 -0.000 0.000 0.246 6 V C 0.162 176.306 176.094 0.083 0.000 1.363 6 V CA 0.381 62.711 62.300 0.050 0.000 1.162 6 V CB 0.413 32.265 31.823 0.047 0.000 0.947 6 V HN 0.484 nan 8.190 nan 0.000 0.454 7 I N 0.860 121.506 120.570 0.128 0.000 2.750 7 I HA 0.534 4.704 4.170 -0.000 0.000 0.308 7 I C 1.496 177.676 176.117 0.106 0.000 1.016 7 I CA 0.039 61.431 61.300 0.153 0.000 1.098 7 I CB 0.636 38.774 38.000 0.229 0.000 1.279 7 I HN 0.360 nan 8.210 nan 0.000 0.454 8 G N 4.223 113.085 108.800 0.103 0.000 2.425 8 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.290 8 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.290 8 G C 0.254 175.186 174.900 0.054 0.000 0.863 8 G CA 1.626 46.770 45.100 0.074 0.000 1.047 8 G HN 0.953 nan 8.290 nan 0.000 0.495 9 Q N -3.308 116.522 119.800 0.049 0.000 2.911 9 Q HA 0.150 4.490 4.340 -0.000 0.000 0.325 9 Q C -0.325 175.695 176.000 0.033 0.000 0.787 9 Q CA -0.245 55.580 55.803 0.037 0.000 1.011 9 Q CB -0.272 28.486 28.738 0.033 0.000 1.276 9 Q HN 0.358 nan 8.270 nan 0.000 0.490 10 N N -1.522 117.195 118.700 0.027 0.000 2.092 10 N HA 0.044 4.784 4.740 -0.000 0.000 0.218 10 N C 0.559 176.080 175.510 0.018 0.000 1.428 10 N CA 0.873 53.937 53.050 0.022 0.000 0.961 10 N CB 0.655 39.152 38.487 0.017 0.000 1.148 10 N HN 0.726 nan 8.380 nan 0.000 0.586 11 G N 0.663 109.475 108.800 0.019 0.000 2.950 11 G HA2 0.226 4.186 3.960 -0.000 0.000 0.190 11 G HA3 0.226 4.186 3.960 -0.000 0.000 0.190 11 G C 0.974 175.883 174.900 0.015 0.000 1.458 11 G CA 1.953 47.063 45.100 0.016 0.000 0.800 11 G HN 0.840 nan 8.290 nan 0.000 0.685 12 G N -1.296 107.514 108.800 0.016 0.000 3.050 12 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.234 12 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.234 12 G C 0.997 175.904 174.900 0.013 0.000 1.521 12 G CA 0.923 46.032 45.100 0.015 0.000 1.090 12 G HN 0.941 nan 8.290 nan 0.000 0.556 13 R N 0.425 120.932 120.500 0.011 0.000 2.771 13 R HA -0.224 4.116 4.340 -0.000 0.000 0.106 13 R C 1.726 178.032 176.300 0.009 0.000 0.463 13 R CA 2.659 58.764 56.100 0.009 0.000 0.247 13 R CB -2.409 27.896 30.300 0.008 0.000 0.582 13 R HN 1.238 nan 8.270 nan 0.000 0.247 14 T N 0.813 115.373 114.554 0.010 0.000 2.836 14 T HA 0.196 4.546 4.350 -0.000 0.000 0.343 14 T C 0.687 175.393 174.700 0.010 0.000 1.081 14 T CA 1.253 63.358 62.100 0.009 0.000 1.126 14 T CB -0.020 68.854 68.868 0.011 0.000 1.060 14 T HN 0.398 nan 8.240 nan 0.000 0.536 15 I N -0.008 120.567 120.570 0.009 0.000 7.557 15 I HA -0.139 4.031 4.170 -0.000 0.000 0.126 15 I C 0.156 176.278 176.117 0.008 0.000 1.842 15 I CA -0.085 61.220 61.300 0.009 0.000 2.037 15 I CB -0.285 37.722 38.000 0.011 0.000 3.673 15 I HN 0.714 nan 8.210 nan 0.000 0.169 16 E N 5.793 125.997 120.200 0.007 0.000 2.259 16 E HA 0.446 4.796 4.350 -0.000 0.000 0.281 16 E C -0.754 175.850 176.600 0.007 0.000 1.037 16 E CA -0.851 55.553 56.400 0.006 0.000 0.854 16 E CB 1.203 30.906 29.700 0.004 0.000 1.051 16 E HN 0.161 nan 8.360 nan 0.000 0.409 17 L N 5.191 126.418 121.223 0.007 0.000 2.309 17 L HA 0.345 4.685 4.340 -0.000 0.000 0.282 17 L C -2.098 174.777 176.870 0.008 0.000 1.036 17 L CA -2.323 52.522 54.840 0.008 0.000 0.806 17 L CB 0.385 42.450 42.059 0.009 0.000 1.220 17 L HN 0.366 nan 8.230 nan 0.000 0.429 18 P HA 0.147 nan 4.420 nan 0.000 0.264 18 P C -0.751 176.554 177.300 0.008 0.000 1.183 18 P CA 0.132 63.236 63.100 0.008 0.000 0.763 18 P CB 0.375 32.081 31.700 0.010 0.000 0.807 19 L N 5.032 126.259 121.223 0.007 0.000 2.332 19 L HA 0.422 4.762 4.340 -0.000 0.000 0.269 19 L C -0.551 176.324 176.870 0.008 0.000 1.016 19 L CA -1.636 53.209 54.840 0.007 0.000 0.809 19 L CB 1.086 43.148 42.059 0.006 0.000 1.280 19 L HN 0.376 nan 8.230 nan 0.000 0.447 20 P HA -0.046 nan 4.420 nan 0.000 0.215 20 P C -0.223 177.081 177.300 0.008 0.000 1.157 20 P CA 1.126 64.230 63.100 0.007 0.000 0.856 20 P CB 0.489 32.193 31.700 0.007 0.000 0.786 21 E N 0.064 120.270 120.200 0.009 0.000 3.284 21 E HA 0.391 4.741 4.350 -0.000 0.000 0.277 21 E C -0.898 175.710 176.600 0.012 0.000 1.218 21 E CA -0.511 55.895 56.400 0.010 0.000 0.925 21 E CB 1.346 31.051 29.700 0.008 0.000 1.409 21 E HN -0.202 nan 8.360 nan 0.000 0.388 22 V N 1.319 121.242 119.914 0.015 0.000 3.755 22 V HA -0.269 3.851 4.120 -0.000 0.000 0.535 22 V C -0.205 175.902 176.094 0.021 0.000 0.682 22 V CA 0.720 63.031 62.300 0.019 0.000 2.097 22 V CB -0.167 31.667 31.823 0.020 0.000 2.496 22 V HN 0.902 nan 8.190 nan 0.000 0.518 23 N N -0.643 118.074 118.700 0.028 0.000 3.049 23 N HA 0.222 4.962 4.740 -0.000 0.000 0.241 23 N C 0.576 176.114 175.510 0.046 0.000 1.323 23 N CA 0.381 53.450 53.050 0.032 0.000 0.824 23 N CB 1.672 40.178 38.487 0.031 0.000 1.557 23 N HN 1.045 nan 8.380 nan 0.000 0.612 24 S N 1.219 116.944 115.700 0.041 0.000 2.381 24 S HA -0.197 4.273 4.470 -0.000 0.000 0.230 24 S C 2.064 176.719 174.600 0.091 0.000 1.052 24 S CA 1.826 60.056 58.200 0.049 0.000 1.068 24 S CB -0.940 62.267 63.200 0.011 0.000 0.918 24 S HN 0.587 nan 8.310 nan 0.000 0.448 25 G N 1.409 110.259 108.800 0.082 0.000 2.556 25 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 25 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 25 G C 1.432 176.415 174.900 0.138 0.000 1.156 25 G CA 1.557 46.728 45.100 0.119 0.000 0.766 25 G HN 0.606 nan 8.290 nan 0.000 0.583 26 V N 0.204 120.176 119.914 0.097 0.000 2.649 26 V HA 0.043 4.163 4.120 -0.000 0.000 0.248 26 V C 2.672 178.830 176.094 0.107 0.000 1.054 26 V CA 0.993 63.343 62.300 0.084 0.000 1.073 26 V CB -0.112 31.741 31.823 0.049 0.000 0.699 26 V HN 0.243 nan 8.190 nan 0.000 0.463 27 L N -0.599 120.696 121.223 0.119 0.000 2.313 27 L HA -0.041 4.299 4.340 -0.000 0.000 0.214 27 L C 2.280 179.278 176.870 0.214 0.000 1.119 27 L CA 1.646 56.568 54.840 0.137 0.000 0.809 27 L CB -0.989 41.136 42.059 0.109 0.000 0.933 27 L HN 0.416 nan 8.230 nan 0.000 0.449 28 H N 0.029 119.153 119.070 0.090 0.000 2.284 28 H HA -0.203 4.353 4.556 -0.000 0.000 0.304 28 H C 2.242 177.648 175.328 0.131 0.000 1.069 28 H CA 1.379 57.489 56.048 0.104 0.000 1.327 28 H CB 0.368 30.180 29.762 0.084 0.000 1.387 28 H HN 0.394 nan 8.280 nan 0.000 0.498 29 E N 0.525 120.819 120.200 0.156 0.000 2.164 29 E HA -0.203 4.147 4.350 -0.000 0.000 0.206 29 E C 1.660 178.351 176.600 0.152 0.000 1.032 29 E CA 1.992 58.441 56.400 0.083 0.000 0.832 29 E CB -0.092 29.654 29.700 0.077 0.000 0.742 29 E HN 0.269 nan 8.360 nan 0.000 0.460 30 V N 0.575 120.591 119.914 0.170 0.000 2.231 30 V HA -0.240 3.880 4.120 -0.000 0.000 0.170 30 V C 2.273 178.559 176.094 0.321 0.000 0.905 30 V CA 1.144 63.587 62.300 0.238 0.000 1.206 30 V CB -0.966 30.974 31.823 0.195 0.000 0.736 30 V HN 0.460 nan 8.190 nan 0.000 0.453 31 V N -0.680 119.410 119.914 0.294 0.000 2.477 31 V HA -0.513 3.607 4.120 -0.000 0.000 0.216 31 V C 1.881 178.059 176.094 0.141 0.000 0.995 31 V CA 3.468 65.909 62.300 0.235 0.000 1.088 31 V CB -2.611 29.383 31.823 0.285 0.000 0.980 31 V HN 0.732 nan 8.190 nan 0.000 0.487 32 T N -0.529 114.117 114.554 0.153 0.000 2.616 32 T HA -0.400 3.950 4.350 -0.000 0.000 0.261 32 T C 1.129 175.886 174.700 0.095 0.000 1.105 32 T CA 3.375 65.530 62.100 0.091 0.000 1.159 32 T CB -0.740 68.159 68.868 0.050 0.000 0.856 32 T HN 0.908 nan 8.240 nan 0.000 0.449 33 W N 2.329 123.674 121.300 0.075 0.000 2.301 33 W HA -0.257 4.403 4.660 -0.000 0.000 0.325 33 W C 2.359 178.809 176.519 -0.115 0.000 1.250 33 W CA 1.824 59.193 57.345 0.039 0.000 1.261 33 W CB -0.874 28.519 29.460 -0.113 0.000 1.157 33 W HN 0.344 nan 8.180 nan 0.000 0.473 34 Q N 0.019 119.473 119.800 -0.576 0.000 1.935 34 Q HA -0.289 4.051 4.340 -0.000 0.000 0.212 34 Q C 2.363 177.989 176.000 -0.624 0.000 1.008 34 Q CA 2.756 58.048 55.803 -0.852 0.000 0.868 34 Q CB -1.237 27.235 28.738 -0.443 0.000 0.946 34 Q HN 0.456 nan 8.270 nan 0.000 0.418 35 L N 0.681 121.638 121.223 -0.444 0.000 2.011 35 L HA -0.327 4.013 4.340 -0.000 0.000 0.225 35 L C 2.665 179.302 176.870 -0.388 0.000 1.084 35 L CA 1.534 56.147 54.840 -0.378 0.000 0.791 35 L CB -1.172 40.721 42.059 -0.276 0.000 0.898 35 L HN 0.314 nan 8.230 nan 0.000 0.440 36 A N 0.330 122.895 122.820 -0.425 0.000 1.954 36 A HA -0.344 3.976 4.320 -0.000 0.000 0.222 36 A C 2.529 179.769 177.584 -0.572 0.000 1.199 36 A CA 3.049 54.682 52.037 -0.674 0.000 0.657 36 A CB -1.005 17.573 19.000 -0.705 0.000 0.823 36 A HN 0.656 nan 8.150 nan 0.000 0.463 37 S N -0.148 115.227 115.700 -0.541 0.000 2.377 37 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 37 S C 1.959 176.363 174.600 -0.327 0.000 1.030 37 S CA 0.950 58.880 58.200 -0.450 0.000 0.970 37 S CB -0.451 62.367 63.200 -0.638 0.000 0.830 37 S HN 0.699 nan 8.310 nan 0.000 0.473 38 R N 1.018 121.313 120.500 -0.342 0.000 2.148 38 R HA 0.166 4.506 4.340 -0.000 0.000 0.223 38 R C 1.259 177.449 176.300 -0.184 0.000 1.088 38 R CA 0.345 56.299 56.100 -0.242 0.000 0.985 38 R CB -0.399 29.750 30.300 -0.253 0.000 0.880 38 R HN 0.323 nan 8.270 nan 0.000 0.451 39 R N 2.465 122.840 120.500 -0.208 0.000 2.480 39 R HA -0.012 4.328 4.340 -0.000 0.000 0.303 39 R C 0.127 176.375 176.300 -0.088 0.000 0.985 39 R CA 0.237 56.255 56.100 -0.135 0.000 1.051 39 R CB 0.368 30.580 30.300 -0.147 0.000 0.935 39 R HN 0.098 nan 8.270 nan 0.000 0.410 40 R N 1.694 122.163 120.500 -0.051 0.000 2.571 40 R HA 0.311 4.651 4.340 -0.000 0.000 0.259 40 R C -0.200 176.102 176.300 0.002 0.000 1.226 40 R CA -0.043 56.041 56.100 -0.028 0.000 1.157 40 R CB 0.946 31.232 30.300 -0.025 0.000 1.220 40 R HN 0.719 nan 8.270 nan 0.000 0.605 41 G N 0.824 109.629 108.800 0.009 0.000 4.138 41 G HA2 0.200 4.160 3.960 -0.000 0.000 0.335 41 G HA3 0.200 4.160 3.960 -0.000 0.000 0.335 41 G C -1.148 173.763 174.900 0.018 0.000 1.517 41 G CA -0.412 44.703 45.100 0.024 0.000 0.960 41 G HN 0.545 nan 8.290 nan 0.000 0.493 42 T N -0.866 113.697 114.554 0.016 0.000 2.947 42 T HA 0.610 4.959 4.350 -0.000 0.000 0.337 42 T C 0.228 174.938 174.700 0.017 0.000 1.139 42 T CA -0.485 61.623 62.100 0.013 0.000 0.992 42 T CB 1.869 70.742 68.868 0.009 0.000 1.043 42 T HN 0.645 nan 8.240 nan 0.000 0.498 43 A N 2.645 125.475 122.820 0.018 0.000 3.150 43 A HA 0.607 4.927 4.320 -0.000 0.000 0.328 43 A C 0.706 178.301 177.584 0.018 0.000 1.104 43 A CA -0.760 51.288 52.037 0.019 0.000 0.937 43 A CB -0.123 18.890 19.000 0.022 0.000 1.073 43 A HN 0.768 nan 8.150 nan 0.000 0.497 44 S N 1.212 116.921 115.700 0.015 0.000 2.571 44 S HA 0.369 4.839 4.470 -0.000 0.000 0.297 44 S C 0.042 174.652 174.600 0.016 0.000 1.234 44 S CA 0.806 59.014 58.200 0.014 0.000 1.120 44 S CB -0.363 62.844 63.200 0.012 0.000 0.923 44 S HN 0.637 nan 8.310 nan 0.000 0.504 45 T N 5.513 120.077 114.554 0.017 0.000 3.767 45 T HA 0.221 4.571 4.350 -0.000 0.000 0.360 45 T C -0.240 174.471 174.700 0.018 0.000 1.181 45 T CA -0.718 61.393 62.100 0.019 0.000 1.110 45 T CB 0.765 69.648 68.868 0.025 0.000 1.201 45 T HN 0.462 nan 8.240 nan 0.000 0.474 46 R N 2.444 122.953 120.500 0.014 0.000 3.385 46 R HA 0.117 4.457 4.340 -0.000 0.000 0.236 46 R C 1.684 177.991 176.300 0.013 0.000 1.663 46 R CA -0.000 56.107 56.100 0.012 0.000 1.444 46 R CB -1.325 28.979 30.300 0.007 0.000 1.218 46 R HN 0.749 nan 8.270 nan 0.000 0.575 47 T N 1.312 115.879 114.554 0.022 0.000 2.502 47 T HA -0.287 4.063 4.350 -0.000 0.000 0.238 47 T C 0.590 175.302 174.700 0.019 0.000 1.324 47 T CA 1.705 63.824 62.100 0.031 0.000 1.111 47 T CB -0.202 68.700 68.868 0.055 0.000 0.835 47 T HN 0.346 nan 8.240 nan 0.000 0.449 48 R N 1.576 122.089 120.500 0.022 0.000 2.501 48 R HA 0.265 4.605 4.340 -0.000 0.000 0.319 48 R C 1.233 177.531 176.300 -0.004 0.000 0.913 48 R CA 0.473 56.581 56.100 0.013 0.000 1.104 48 R CB -0.159 30.149 30.300 0.014 0.000 0.901 48 R HN 0.454 nan 8.270 nan 0.000 0.407 49 A N 3.192 126.002 122.820 -0.016 0.000 2.259 49 A HA -0.211 4.109 4.320 -0.000 0.000 0.212 49 A C 1.741 179.306 177.584 -0.031 0.000 1.178 49 A CA 1.479 53.495 52.037 -0.035 0.000 0.734 49 A CB -0.343 18.626 19.000 -0.052 0.000 0.774 49 A HN 0.861 nan 8.150 nan 0.000 0.481 50 Q N -0.546 119.244 119.800 -0.018 0.000 2.353 50 Q HA 0.034 4.374 4.340 -0.000 0.000 0.240 50 Q C 1.389 177.384 176.000 -0.010 0.000 0.868 50 Q CA 0.948 56.742 55.803 -0.015 0.000 0.944 50 Q CB 0.045 28.777 28.738 -0.010 0.000 1.104 50 Q HN 0.507 nan 8.270 nan 0.000 0.531 51 V N -0.073 119.839 119.914 -0.005 0.000 3.141 51 V HA 0.068 4.188 4.120 -0.000 0.000 0.265 51 V C 1.054 177.147 176.094 -0.003 0.000 1.126 51 V CA 0.490 62.789 62.300 -0.001 0.000 1.141 51 V CB -0.685 31.140 31.823 0.004 0.000 0.743 51 V HN 0.344 nan 8.190 nan 0.000 0.492 52 S N 0.265 115.961 115.700 -0.006 0.000 2.585 52 S HA 0.440 4.910 4.470 -0.000 0.000 0.277 52 S C -0.111 174.484 174.600 -0.009 0.000 1.241 52 S CA -0.770 57.426 58.200 -0.006 0.000 1.041 52 S CB 1.307 64.504 63.200 -0.006 0.000 0.987 52 S HN 0.288 nan 8.310 nan 0.000 0.512 53 K N 2.179 122.576 120.400 -0.005 0.000 2.379 53 K HA 0.444 4.764 4.320 -0.000 0.000 0.284 53 K C -0.478 176.117 176.600 -0.008 0.000 1.044 53 K CA 0.329 56.612 56.287 -0.006 0.000 0.974 53 K CB 0.639 33.139 32.500 -0.002 0.000 0.962 53 K HN 0.875 nan 8.250 nan 0.000 0.474 54 T N 0.393 114.938 114.554 -0.014 0.000 3.033 54 T HA 0.209 4.559 4.350 -0.000 0.000 0.362 54 T C 0.225 174.911 174.700 -0.024 0.000 1.723 54 T CA -0.612 61.477 62.100 -0.019 0.000 1.110 54 T CB 1.262 70.110 68.868 -0.033 0.000 1.515 54 T HN 0.632 nan 8.240 nan 0.000 0.484 55 G N 0.601 109.387 108.800 -0.023 0.000 2.441 55 G HA2 0.362 4.322 3.960 -0.000 0.000 0.258 55 G HA3 0.362 4.322 3.960 -0.000 0.000 0.258 55 G C 0.516 175.395 174.900 -0.035 0.000 1.487 55 G CA 0.184 45.268 45.100 -0.026 0.000 1.058 55 G HN 0.602 nan 8.290 nan 0.000 0.552 56 R N -1.576 118.904 120.500 -0.035 0.000 2.650 56 R HA 0.186 4.526 4.340 -0.000 0.000 0.212 56 R C 0.321 176.600 176.300 -0.036 0.000 0.904 56 R CA 0.232 56.309 56.100 -0.038 0.000 1.021 56 R CB 0.444 30.725 30.300 -0.030 0.000 1.519 56 R HN 0.365 nan 8.270 nan 0.000 0.639 57 K N 0.369 120.750 120.400 -0.032 0.000 2.156 57 K HA 0.409 4.729 4.320 -0.000 0.000 0.250 57 K C 0.542 177.124 176.600 -0.030 0.000 0.955 57 K CA -0.238 56.033 56.287 -0.026 0.000 0.855 57 K CB 2.632 35.115 32.500 -0.029 0.000 1.101 57 K HN -0.140 nan 8.250 nan 0.000 0.434 58 M N 0.566 120.161 119.600 -0.008 0.000 3.150 58 M HA 0.201 4.681 4.480 -0.000 0.000 0.198 58 M C 0.012 176.251 176.300 -0.102 0.000 1.867 58 M CA 0.399 55.700 55.300 0.002 0.000 1.442 58 M CB 0.543 33.217 32.600 0.122 0.000 1.090 58 M HN 0.666 nan 8.290 nan 0.000 0.600 59 Y N -0.348 119.982 120.300 0.050 0.000 2.915 59 Y HA 0.607 5.157 4.550 -0.000 0.000 0.244 59 Y C 0.316 176.229 175.900 0.022 0.000 1.600 59 Y CA -0.107 58.016 58.100 0.040 0.000 1.161 59 Y CB 0.659 39.150 38.460 0.051 0.000 1.151 59 Y HN 0.257 nan 8.280 nan 0.000 0.603 60 G N 0.306 109.273 108.800 0.279 0.000 2.644 60 G HA2 0.347 4.307 3.960 -0.000 0.000 0.300 60 G HA3 0.347 4.307 3.960 -0.000 0.000 0.300 60 G C -0.318 174.635 174.900 0.088 0.000 1.395 60 G CA -0.347 44.836 45.100 0.138 0.000 0.964 60 G HN 0.291 nan 8.290 nan 0.000 0.511 61 Q N 1.003 120.837 119.800 0.057 0.000 2.197 61 Q HA -0.192 4.148 4.340 -0.000 0.000 0.211 61 Q C 0.965 176.977 176.000 0.020 0.000 0.993 61 Q CA 1.830 57.653 55.803 0.033 0.000 0.883 61 Q CB 0.084 28.836 28.738 0.023 0.000 0.916 61 Q HN 0.539 nan 8.270 nan 0.000 0.418 62 K N -2.858 117.556 120.400 0.023 0.000 2.556 62 K HA 0.421 4.741 4.320 -0.000 0.000 0.274 62 K C -0.227 176.382 176.600 0.015 0.000 0.966 62 K CA 0.014 56.307 56.287 0.010 0.000 0.865 62 K CB 1.019 33.522 32.500 0.006 0.000 1.444 62 K HN 0.270 nan 8.250 nan 0.000 0.433 63 G N 1.397 110.199 108.800 0.004 0.000 2.153 63 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 63 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 63 G C 0.522 175.426 174.900 0.007 0.000 0.994 63 G CA 1.318 46.420 45.100 0.004 0.000 0.698 63 G HN 0.837 nan 8.290 nan 0.000 0.521 64 T N -2.702 111.852 114.554 -0.000 0.000 3.031 64 T HA 0.470 4.820 4.350 -0.000 0.000 0.254 64 T C 1.721 176.389 174.700 -0.053 0.000 1.060 64 T CA 1.129 63.223 62.100 -0.011 0.000 1.135 64 T CB 0.702 69.559 68.868 -0.018 0.000 0.896 64 T HN 2.212 nan 8.240 nan 0.000 0.472 65 G N 2.707 111.473 108.800 -0.056 0.000 2.607 65 G HA2 0.076 4.036 3.960 -0.000 0.000 0.613 65 G HA3 0.076 4.036 3.960 -0.000 0.000 0.613 65 G C -0.620 174.229 174.900 -0.085 0.000 1.099 65 G CA -0.677 44.385 45.100 -0.063 0.000 1.280 65 G HN 0.649 nan 8.290 nan 0.000 0.573 66 N N -1.304 117.351 118.700 -0.075 0.000 2.470 66 N HA 0.096 4.836 4.740 -0.000 0.000 0.292 66 N C 0.613 176.044 175.510 -0.132 0.000 1.531 66 N CA 2.098 55.097 53.050 -0.086 0.000 0.780 66 N CB -0.926 37.519 38.487 -0.069 0.000 0.975 66 N HN 2.285 nan 8.380 nan 0.000 0.466 67 A N 2.053 124.772 122.820 -0.168 0.000 3.124 67 A HA 0.661 4.981 4.320 -0.000 0.000 0.081 67 A C -0.394 176.967 177.584 -0.372 0.000 1.428 67 A CA 0.470 52.309 52.037 -0.330 0.000 2.137 67 A CB 0.377 19.194 19.000 -0.306 0.000 2.180 67 A HN 0.967 nan 8.150 nan 0.000 0.944 68 R N 0.244 120.550 120.500 -0.324 0.000 2.297 68 R HA -0.083 4.257 4.340 -0.000 0.000 0.350 68 R C -1.770 174.450 176.300 -0.134 0.000 1.017 68 R CA 0.357 56.364 56.100 -0.155 0.000 0.626 68 R CB -1.860 28.385 30.300 -0.092 0.000 1.984 68 R HN 0.923 nan 8.270 nan 0.000 0.451 69 H N -0.344 118.773 119.070 0.078 0.000 2.768 69 H HA 0.442 4.998 4.556 -0.000 0.000 0.371 69 H C 0.812 176.138 175.328 -0.003 0.000 1.151 69 H CA 0.107 56.188 56.048 0.056 0.000 1.165 69 H CB 2.076 31.924 29.762 0.145 0.000 1.722 69 H HN 0.471 nan 8.280 nan 0.000 0.543 70 G N 1.104 109.934 108.800 0.050 0.000 2.724 70 G HA2 0.032 3.992 3.960 -0.000 0.000 0.217 70 G HA3 0.032 3.992 3.960 -0.000 0.000 0.217 70 G C -0.253 174.593 174.900 -0.091 0.000 1.251 70 G CA 0.292 45.372 45.100 -0.033 0.000 0.867 70 G HN 0.501 nan 8.290 nan 0.000 0.590 71 D N -2.092 118.174 120.400 -0.223 0.000 2.650 71 D HA 0.576 5.216 4.640 -0.000 0.000 0.255 71 D C 0.277 176.319 176.300 -0.431 0.000 1.135 71 D CA -0.666 53.200 54.000 -0.223 0.000 1.099 71 D CB 1.636 42.321 40.800 -0.192 0.000 1.273 71 D HN 0.052 nan 8.370 nan 0.000 0.628 72 R N -0.089 120.240 120.500 -0.285 0.000 2.652 72 R HA 0.224 4.564 4.340 -0.000 0.000 0.372 72 R C -0.466 175.748 176.300 -0.144 0.000 1.104 72 R CA -0.035 55.924 56.100 -0.235 0.000 1.072 72 R CB 0.156 30.529 30.300 0.121 0.000 1.367 72 R HN 0.355 nan 8.270 nan 0.000 0.577 73 S N -0.630 114.917 115.700 -0.254 0.000 2.422 73 S HA 0.271 4.741 4.470 -0.000 0.000 0.226 73 S C -0.252 174.254 174.600 -0.156 0.000 1.242 73 S CA -0.561 57.561 58.200 -0.130 0.000 1.231 73 S CB 0.503 63.650 63.200 -0.089 0.000 1.067 73 S HN 0.061 nan 8.310 nan 0.000 0.462 74 V N -3.298 116.497 119.914 -0.199 0.000 3.007 74 V HA 0.676 4.796 4.120 -0.000 0.000 0.311 74 V C -2.376 173.702 176.094 -0.026 0.000 1.120 74 V CA -2.477 59.732 62.300 -0.151 0.000 0.980 74 V CB 1.171 32.835 31.823 -0.264 0.000 1.033 74 V HN 0.041 nan 8.190 nan 0.000 0.429 75 P HA -0.267 nan 4.420 nan 0.000 0.224 75 P C 1.371 178.697 177.300 0.043 0.000 1.153 75 P CA 3.182 66.268 63.100 -0.023 0.000 0.947 75 P CB -0.205 31.447 31.700 -0.080 0.000 0.790 76 T N -5.421 109.193 114.554 0.100 0.000 3.439 76 T HA 0.112 4.462 4.350 -0.000 0.000 0.251 76 T C -0.055 174.824 174.700 0.299 0.000 1.108 76 T CA 0.016 62.213 62.100 0.162 0.000 0.982 76 T CB -1.141 67.828 68.868 0.168 0.000 1.024 76 T HN -0.177 nan 8.240 nan 0.000 0.573 77 F N 1.148 121.050 119.950 -0.080 0.000 2.500 77 F HA 0.443 4.970 4.527 -0.000 0.000 0.349 77 F C -0.078 175.687 175.800 -0.058 0.000 1.127 77 F CA -2.165 55.784 58.000 -0.085 0.000 0.998 77 F CB 1.589 40.522 39.000 -0.113 0.000 1.237 77 F HN -0.163 nan 8.300 nan 0.000 0.439 78 V N 4.358 124.265 119.914 -0.011 0.000 2.539 78 V HA 0.224 4.344 4.120 -0.000 0.000 0.294 78 V C 1.036 177.154 176.094 0.040 0.000 0.994 78 V CA 2.034 64.330 62.300 -0.006 0.000 1.169 78 V CB -0.077 31.714 31.823 -0.054 0.000 0.898 78 V HN 1.084 nan 8.190 nan 0.000 0.471 79 G N 3.515 112.343 108.800 0.047 0.000 2.211 79 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.201 79 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.201 79 G C 0.463 175.396 174.900 0.054 0.000 0.997 79 G CA 0.037 45.166 45.100 0.049 0.000 0.652 79 G HN 1.224 nan 8.290 nan 0.000 0.500 80 G N -0.002 108.840 108.800 0.070 0.000 2.630 80 G HA2 0.696 4.656 3.960 -0.000 0.000 0.223 80 G HA3 0.696 4.656 3.960 -0.000 0.000 0.223 80 G C 0.851 175.759 174.900 0.013 0.000 1.434 80 G CA 0.262 45.386 45.100 0.039 0.000 1.057 80 G HN 1.181 nan 8.290 nan 0.000 0.570 81 G N -2.106 106.690 108.800 -0.007 0.000 2.616 81 G HA2 0.422 4.382 3.960 -0.000 0.000 0.268 81 G HA3 0.422 4.382 3.960 -0.000 0.000 0.268 81 G C -0.729 174.162 174.900 -0.015 0.000 1.213 81 G CA -0.261 44.831 45.100 -0.012 0.000 0.926 81 G HN 0.705 nan 8.290 nan 0.000 0.523 82 V N 1.369 121.276 119.914 -0.011 0.000 2.240 82 V HA 0.502 4.622 4.120 -0.000 0.000 0.265 82 V C 0.966 177.041 176.094 -0.032 0.000 1.073 82 V CA -0.784 61.508 62.300 -0.014 0.000 0.857 82 V CB -0.101 31.728 31.823 0.010 0.000 1.114 82 V HN 1.015 nan 8.190 nan 0.000 0.469 83 A N 3.627 126.382 122.820 -0.109 0.000 2.586 83 A HA 0.370 4.690 4.320 -0.000 0.000 0.231 83 A C 0.549 178.062 177.584 -0.119 0.000 1.055 83 A CA 0.148 52.040 52.037 -0.241 0.000 0.756 83 A CB -0.621 18.075 19.000 -0.506 0.000 0.988 83 A HN 0.991 nan 8.150 nan 0.000 0.509 84 F N -0.461 119.489 119.950 -0.001 0.000 2.829 84 F HA -0.251 4.276 4.527 -0.000 0.000 0.237 84 F C 1.368 177.167 175.800 -0.002 0.000 1.017 84 F CA -0.067 57.932 58.000 -0.003 0.000 0.882 84 F CB -1.525 37.473 39.000 -0.004 0.000 0.795 84 F HN 0.926 nan 8.300 nan 0.000 0.848 85 G N 1.033 109.935 108.800 0.170 0.000 2.532 85 G HA2 0.658 4.618 3.960 -0.000 0.000 0.291 85 G HA3 0.658 4.618 3.960 -0.000 0.000 0.291 85 G C -2.535 172.410 174.900 0.074 0.000 1.349 85 G CA -0.992 44.164 45.100 0.094 0.000 1.038 85 G HN 0.114 nan 8.290 nan 0.000 0.518 86 P HA 0.461 nan 4.420 nan 0.000 0.301 86 P C -1.261 176.057 177.300 0.029 0.000 1.337 86 P CA -0.550 62.570 63.100 0.034 0.000 0.889 86 P CB 2.408 34.125 31.700 0.028 0.000 1.050 87 K N 2.728 123.143 120.400 0.024 0.000 2.350 87 K HA 0.595 4.915 4.320 -0.000 0.000 0.241 87 K C -2.590 174.022 176.600 0.019 0.000 0.994 87 K CA -2.462 53.838 56.287 0.022 0.000 0.839 87 K CB 0.096 32.609 32.500 0.021 0.000 1.244 87 K HN 0.255 nan 8.250 nan 0.000 0.443 88 P HA 0.098 nan 4.420 nan 0.000 0.267 88 P C -0.137 177.176 177.300 0.022 0.000 1.200 88 P CA 0.202 63.314 63.100 0.019 0.000 0.772 88 P CB 0.570 32.280 31.700 0.015 0.000 0.855 89 R N 0.108 120.626 120.500 0.029 0.000 3.972 89 R HA 0.639 4.979 4.340 -0.000 0.000 0.228 89 R C 0.255 176.584 176.300 0.048 0.000 0.975 89 R CA -0.601 55.521 56.100 0.037 0.000 0.768 89 R CB -0.265 30.058 30.300 0.038 0.000 1.640 89 R HN 0.258 nan 8.270 nan 0.000 0.384 90 S N -2.181 113.565 115.700 0.076 0.000 2.590 90 S HA 0.039 4.509 4.470 -0.000 0.000 0.281 90 S C -0.654 174.037 174.600 0.150 0.000 1.068 90 S CA 0.100 58.349 58.200 0.082 0.000 1.193 90 S CB 0.035 63.271 63.200 0.060 0.000 1.040 90 S HN 0.563 nan 8.310 nan 0.000 0.544 91 Y N 3.549 123.861 120.300 0.019 0.000 2.950 91 Y HA -0.179 4.371 4.550 -0.000 0.000 0.214 91 Y C -0.819 175.129 175.900 0.081 0.000 1.153 91 Y CA 0.956 59.077 58.100 0.035 0.000 0.966 91 Y CB -1.755 36.710 38.460 0.008 0.000 1.195 91 Y HN 0.450 nan 8.280 nan 0.000 0.507 92 D N 2.769 123.300 120.400 0.219 0.000 2.505 92 D HA 0.386 5.026 4.640 -0.000 0.000 0.250 92 D C -0.890 175.577 176.300 0.278 0.000 1.164 92 D CA -0.424 53.649 54.000 0.121 0.000 0.870 92 D CB 0.092 40.902 40.800 0.016 0.000 1.160 92 D HN 0.295 nan 8.370 nan 0.000 0.549 93 Y N -0.171 120.211 120.300 0.136 0.000 2.485 93 Y HA 0.638 5.188 4.550 -0.000 0.000 0.345 93 Y C -0.137 175.952 175.900 0.315 0.000 0.998 93 Y CA -1.194 57.025 58.100 0.199 0.000 1.059 93 Y CB 1.357 39.943 38.460 0.211 0.000 1.234 93 Y HN 0.162 nan 8.280 nan 0.000 0.461 94 T N 2.957 117.573 114.554 0.103 0.000 2.863 94 T HA 0.257 4.607 4.350 -0.000 0.000 0.299 94 T C -0.324 174.253 174.700 -0.205 0.000 0.973 94 T CA -0.625 61.471 62.100 -0.007 0.000 0.994 94 T CB -0.019 68.869 68.868 0.032 0.000 0.961 94 T HN 0.817 nan 8.240 nan 0.000 0.552 95 L N 5.108 125.941 121.223 -0.651 0.000 2.418 95 L HA 0.273 4.613 4.340 -0.000 0.000 0.274 95 L C -1.947 174.619 176.870 -0.507 0.000 1.135 95 L CA -2.127 52.310 54.840 -0.671 0.000 0.870 95 L CB 0.548 41.860 42.059 -1.245 0.000 1.154 95 L HN 0.398 nan 8.230 nan 0.000 0.462 96 P HA -0.149 nan 4.420 nan 0.000 0.264 96 P C 0.230 177.390 177.300 -0.233 0.000 1.156 96 P CA 0.566 63.557 63.100 -0.182 0.000 0.756 96 P CB 0.408 32.042 31.700 -0.110 0.000 0.764 97 R N 3.894 124.290 120.500 -0.174 0.000 2.122 97 R HA -0.283 4.057 4.340 -0.000 0.000 0.236 97 R C 2.012 178.230 176.300 -0.138 0.000 1.129 97 R CA 2.166 58.171 56.100 -0.158 0.000 0.925 97 R CB -0.664 29.578 30.300 -0.096 0.000 0.850 97 R HN 0.516 nan 8.270 nan 0.000 0.431 98 Q N -0.161 119.580 119.800 -0.098 0.000 2.344 98 Q HA -0.178 4.162 4.340 -0.000 0.000 0.212 98 Q C 1.680 177.630 176.000 -0.084 0.000 0.991 98 Q CA 1.924 57.682 55.803 -0.074 0.000 0.897 98 Q CB 0.123 28.829 28.738 -0.054 0.000 0.915 98 Q HN 0.397 nan 8.270 nan 0.000 0.438 99 V N -0.148 119.692 119.914 -0.124 0.000 2.599 99 V HA -0.107 4.013 4.120 -0.000 0.000 0.245 99 V C 1.846 177.852 176.094 -0.147 0.000 1.046 99 V CA 1.303 63.530 62.300 -0.121 0.000 1.065 99 V CB -0.366 31.370 31.823 -0.145 0.000 0.703 99 V HN 0.272 nan 8.190 nan 0.000 0.464 100 R N 0.238 120.600 120.500 -0.230 0.000 2.357 100 R HA -0.047 4.293 4.340 -0.000 0.000 0.202 100 R C 1.987 178.228 176.300 -0.098 0.000 1.047 100 R CA 0.599 56.563 56.100 -0.226 0.000 1.034 100 R CB -0.061 30.029 30.300 -0.350 0.000 0.875 100 R HN 0.554 nan 8.270 nan 0.000 0.473 101 Q N 0.126 119.879 119.800 -0.079 0.000 2.387 101 Q HA 0.052 4.392 4.340 -0.000 0.000 0.208 101 Q C 1.928 177.915 176.000 -0.023 0.000 0.935 101 Q CA 0.489 56.268 55.803 -0.040 0.000 0.891 101 Q CB -0.027 28.687 28.738 -0.039 0.000 1.007 101 Q HN 0.296 nan 8.270 nan 0.000 0.548 102 L N 1.547 122.753 121.223 -0.028 0.000 2.622 102 L HA 0.018 4.358 4.340 -0.000 0.000 0.233 102 L C 1.356 178.227 176.870 0.001 0.000 1.156 102 L CA 0.135 54.969 54.840 -0.011 0.000 0.866 102 L CB -0.334 41.717 42.059 -0.014 0.000 0.980 102 L HN 0.160 nan 8.230 nan 0.000 0.448 103 G N 0.456 109.254 108.800 -0.003 0.000 2.632 103 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.183 103 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.183 103 G C 1.215 176.139 174.900 0.040 0.000 1.592 103 G CA 0.462 45.578 45.100 0.026 0.000 0.880 103 G HN 0.428 nan 8.290 nan 0.000 0.399 104 L N -0.761 120.493 121.223 0.050 0.000 2.283 104 L HA -0.119 4.221 4.340 -0.000 0.000 0.217 104 L C 2.754 179.645 176.870 0.035 0.000 1.104 104 L CA 1.946 56.816 54.840 0.050 0.000 0.772 104 L CB -1.067 41.023 42.059 0.052 0.000 0.899 104 L HN 0.299 nan 8.230 nan 0.000 0.439 105 A N 1.038 123.873 122.820 0.025 0.000 1.834 105 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 105 A C 2.430 180.027 177.584 0.022 0.000 1.203 105 A CA 2.228 54.276 52.037 0.019 0.000 0.621 105 A CB -0.766 18.241 19.000 0.012 0.000 0.841 105 A HN 0.533 nan 8.150 nan 0.000 0.446 106 M N -0.576 119.038 119.600 0.023 0.000 2.195 106 M HA -0.227 4.253 4.480 -0.000 0.000 0.260 106 M C 2.130 178.449 176.300 0.031 0.000 1.066 106 M CA 1.813 57.128 55.300 0.026 0.000 1.089 106 M CB -0.200 32.417 32.600 0.029 0.000 1.377 106 M HN 0.489 nan 8.290 nan 0.000 0.411 107 A N -0.247 122.596 122.820 0.038 0.000 1.898 107 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 107 A C 1.837 179.440 177.584 0.033 0.000 1.183 107 A CA 1.073 53.134 52.037 0.041 0.000 0.622 107 A CB -0.658 18.374 19.000 0.054 0.000 0.824 107 A HN 0.475 nan 8.150 nan 0.000 0.444 108 I N 0.286 120.875 120.570 0.032 0.000 2.151 108 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 108 I C 2.765 178.896 176.117 0.023 0.000 1.080 108 I CA 1.270 62.587 61.300 0.027 0.000 1.339 108 I CB -0.525 37.490 38.000 0.025 0.000 1.039 108 I HN 0.370 nan 8.210 nan 0.000 0.409 109 A N -0.559 122.273 122.820 0.021 0.000 1.862 109 A HA -0.340 3.980 4.320 -0.000 0.000 0.214 109 A C 2.401 179.995 177.584 0.017 0.000 1.228 109 A CA 2.942 54.990 52.037 0.017 0.000 0.665 109 A CB -1.530 17.479 19.000 0.016 0.000 0.845 109 A HN 0.424 nan 8.150 nan 0.000 0.459 110 S N -0.614 115.097 115.700 0.018 0.000 2.502 110 S HA -0.359 4.111 4.470 -0.000 0.000 0.288 110 S C 2.092 176.700 174.600 0.014 0.000 1.186 110 S CA 1.988 60.197 58.200 0.016 0.000 1.182 110 S CB -0.601 62.610 63.200 0.019 0.000 1.135 110 S HN 0.534 nan 8.310 nan 0.000 0.442 111 R N 0.696 121.207 120.500 0.018 0.000 2.070 111 R HA -0.047 4.293 4.340 -0.000 0.000 0.233 111 R C 2.574 178.883 176.300 0.015 0.000 1.137 111 R CA 1.351 57.462 56.100 0.018 0.000 0.945 111 R CB -0.785 29.529 30.300 0.023 0.000 0.845 111 R HN 0.588 nan 8.270 nan 0.000 0.430 112 Q N 0.778 120.588 119.800 0.016 0.000 2.050 112 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 112 Q C 1.822 177.828 176.000 0.009 0.000 0.980 112 Q CA 1.353 57.164 55.803 0.013 0.000 0.840 112 Q CB -0.254 28.493 28.738 0.014 0.000 0.898 112 Q HN 0.535 nan 8.270 nan 0.000 0.424 113 E N -0.052 120.154 120.200 0.009 0.000 2.448 113 E HA -0.136 4.214 4.350 -0.000 0.000 0.203 113 E C 1.298 177.900 176.600 0.003 0.000 1.046 113 E CA 0.782 57.185 56.400 0.006 0.000 0.871 113 E CB 0.015 29.719 29.700 0.007 0.000 0.790 113 E HN 0.405 nan 8.360 nan 0.000 0.545 114 G N 0.236 109.038 108.800 0.004 0.000 3.009 114 G HA2 0.248 4.208 3.960 -0.000 0.000 0.183 114 G HA3 0.248 4.208 3.960 -0.000 0.000 0.183 114 G C 0.452 175.352 174.900 -0.000 0.000 1.613 114 G CA -0.025 45.075 45.100 0.000 0.000 0.910 114 G HN 0.144 nan 8.290 nan 0.000 0.785 115 G N 1.720 110.521 108.800 0.002 0.000 3.939 115 G HA2 0.460 4.420 3.960 -0.000 0.000 0.268 115 G HA3 0.460 4.420 3.960 -0.000 0.000 0.268 115 G C 0.385 175.293 174.900 0.012 0.000 1.172 115 G CA -0.229 44.873 45.100 0.003 0.000 1.614 115 G HN 0.646 nan 8.290 nan 0.000 0.639 116 K N -0.102 120.306 120.400 0.014 0.000 2.136 116 K HA 0.752 5.072 4.320 -0.000 0.000 0.237 116 K C -0.469 176.148 176.600 0.028 0.000 1.048 116 K CA -0.646 55.654 56.287 0.022 0.000 0.880 116 K CB 1.415 33.927 32.500 0.020 0.000 1.105 116 K HN 0.251 nan 8.250 nan 0.000 0.507 117 L N -0.921 120.326 121.223 0.040 0.000 3.189 117 L HA 0.254 4.594 4.340 -0.000 0.000 0.244 117 L C -1.746 175.169 176.870 0.075 0.000 0.980 117 L CA -0.948 53.925 54.840 0.055 0.000 1.035 117 L CB 1.630 43.728 42.059 0.066 0.000 1.625 117 L HN 0.717 nan 8.230 nan 0.000 0.447 118 V N 0.836 120.803 119.914 0.087 0.000 3.141 118 V HA 1.094 5.214 4.120 -0.000 0.000 0.312 118 V C -0.470 175.718 176.094 0.156 0.000 1.157 118 V CA -0.032 62.330 62.300 0.102 0.000 1.041 118 V CB 1.630 33.498 31.823 0.074 0.000 1.071 118 V HN 1.251 nan 8.190 nan 0.000 0.441 119 A N 0.746 123.658 122.820 0.152 0.000 2.488 119 A HA 0.806 5.126 4.320 -0.000 0.000 0.298 119 A C -1.165 176.492 177.584 0.123 0.000 1.044 119 A CA -0.493 51.663 52.037 0.198 0.000 0.693 119 A CB 2.134 21.269 19.000 0.226 0.000 1.272 119 A HN 1.477 nan 8.150 nan 0.000 0.402 120 V N 3.319 123.312 119.914 0.131 0.000 2.266 120 V HA 0.397 4.517 4.120 -0.000 0.000 0.266 120 V C -0.335 175.812 176.094 0.088 0.000 1.036 120 V CA -0.123 62.230 62.300 0.089 0.000 0.828 120 V CB -0.160 31.712 31.823 0.082 0.000 1.081 120 V HN 1.067 nan 8.190 nan 0.000 0.449 121 D N 2.910 123.345 120.400 0.058 0.000 10.877 121 D HA -0.126 4.514 4.640 -0.000 0.000 0.348 121 D C 0.407 176.741 176.300 0.057 0.000 3.124 121 D CA 1.352 55.378 54.000 0.043 0.000 2.670 121 D CB 0.207 41.039 40.800 0.052 0.000 1.183 121 D HN 0.754 nan 8.370 nan 0.000 0.937 122 G N 2.131 110.933 108.800 0.004 0.000 4.928 122 G HA2 0.257 4.217 3.960 -0.000 0.000 0.321 122 G HA3 0.257 4.217 3.960 -0.000 0.000 0.321 122 G C 0.826 175.769 174.900 0.072 0.000 1.455 122 G CA -0.211 44.861 45.100 -0.046 0.000 1.081 122 G HN 0.419 nan 8.290 nan 0.000 0.569 123 F N 2.449 122.408 119.950 0.015 0.000 2.257 123 F HA -0.242 4.285 4.527 -0.000 0.000 0.302 123 F C 2.062 177.887 175.800 0.043 0.000 1.056 123 F CA 1.530 59.545 58.000 0.026 0.000 1.353 123 F CB 0.117 39.142 39.000 0.042 0.000 1.064 123 F HN 0.511 nan 8.300 nan 0.000 0.520 124 D N -0.035 120.365 120.400 -0.000 0.000 2.315 124 D HA -0.240 4.400 4.640 -0.000 0.000 0.211 124 D C 2.135 178.382 176.300 -0.088 0.000 0.977 124 D CA 1.086 55.068 54.000 -0.029 0.000 0.894 124 D CB -0.327 40.648 40.800 0.292 0.000 0.910 124 D HN 0.271 nan 8.370 nan 0.000 0.490 125 I N 1.552 122.067 120.570 -0.092 0.000 2.558 125 I HA 0.040 4.210 4.170 -0.000 0.000 0.229 125 I C 1.194 177.277 176.117 -0.057 0.000 1.060 125 I CA 0.694 61.958 61.300 -0.060 0.000 1.396 125 I CB -1.675 36.290 38.000 -0.058 0.000 1.207 125 I HN 0.147 nan 8.210 nan 0.000 0.423 126 A N 2.122 124.929 122.820 -0.022 0.000 1.614 126 A HA -0.102 4.218 4.320 -0.000 0.000 0.247 126 A C 0.091 177.674 177.584 -0.001 0.000 1.191 126 A CA 0.391 52.429 52.037 0.001 0.000 0.602 126 A CB -1.596 17.377 19.000 -0.044 0.000 1.425 126 A HN 0.691 nan 8.150 nan 0.000 0.217 127 D N -1.490 118.915 120.400 0.008 0.000 10.655 127 D HA -0.011 4.629 4.640 -0.000 0.000 0.358 127 D C 1.182 177.477 176.300 -0.008 0.000 3.091 127 D CA 1.341 55.342 54.000 0.001 0.000 2.547 127 D CB -0.991 39.810 40.800 0.002 0.000 1.197 127 D HN 1.847 nan 8.370 nan 0.000 0.966 128 A N 0.781 123.594 122.820 -0.013 0.000 1.825 128 A HA -0.174 4.146 4.320 -0.000 0.000 0.214 128 A C 1.625 179.205 177.584 -0.007 0.000 1.206 128 A CA 3.287 55.311 52.037 -0.022 0.000 0.609 128 A CB -0.241 18.745 19.000 -0.023 0.000 0.851 128 A HN 0.663 nan 8.150 nan 0.000 0.445 129 K N -2.691 117.709 120.400 0.000 0.000 9.800 129 K HA -0.359 3.961 4.320 -0.000 0.000 0.507 129 K C 1.201 177.818 176.600 0.029 0.000 0.439 129 K CA 2.750 59.045 56.287 0.012 0.000 1.867 129 K CB -2.149 30.361 32.500 0.017 0.000 0.862 129 K HN 0.857 nan 8.250 nan 0.000 1.107 130 T N -0.963 113.626 114.554 0.059 0.000 12.380 130 T HA -0.353 3.997 4.350 -0.000 0.000 0.415 130 T C 1.287 176.072 174.700 0.143 0.000 1.471 130 T CA 3.058 65.231 62.100 0.122 0.000 2.420 130 T CB -1.086 67.814 68.868 0.053 0.000 2.818 130 T HN 0.525 nan 8.240 nan 0.000 0.798 131 K N 1.383 121.821 120.400 0.064 0.000 2.030 131 K HA -0.282 4.038 4.320 -0.000 0.000 0.222 131 K C 1.888 178.515 176.600 0.044 0.000 1.056 131 K CA 2.695 59.004 56.287 0.036 0.000 0.957 131 K CB -0.340 32.170 32.500 0.017 0.000 0.727 131 K HN 0.527 nan 8.250 nan 0.000 0.452 132 N N -0.715 118.016 118.700 0.052 0.000 2.459 132 N HA -0.121 4.619 4.740 -0.000 0.000 0.181 132 N C 1.526 177.080 175.510 0.073 0.000 1.046 132 N CA 0.608 53.687 53.050 0.048 0.000 0.904 132 N CB -0.137 38.368 38.487 0.030 0.000 0.964 132 N HN 0.303 nan 8.380 nan 0.000 0.444 133 F N 1.239 121.191 119.950 0.004 0.000 2.171 133 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 133 F C 1.528 177.395 175.800 0.111 0.000 1.090 133 F CA 1.211 59.203 58.000 -0.012 0.000 1.293 133 F CB -0.321 38.644 39.000 -0.058 0.000 1.013 133 F HN 0.060 nan 8.300 nan 0.000 0.486 134 I N -0.414 120.021 120.570 -0.225 0.000 2.226 134 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 134 I C 2.761 178.812 176.117 -0.110 0.000 1.100 134 I CA 1.283 62.449 61.300 -0.224 0.000 1.374 134 I CB -1.305 36.665 38.000 -0.050 0.000 1.057 134 I HN 0.300 nan 8.210 nan 0.000 0.413 135 S N 2.238 117.921 115.700 -0.029 0.000 2.404 135 S HA -0.293 4.177 4.470 -0.000 0.000 0.230 135 S C 2.021 176.654 174.600 0.054 0.000 1.046 135 S CA 2.345 60.555 58.200 0.017 0.000 1.135 135 S CB -0.878 62.343 63.200 0.036 0.000 1.056 135 S HN 0.677 nan 8.310 nan 0.000 0.426 136 W N 2.981 124.193 121.300 -0.147 0.000 2.302 136 W HA -0.262 4.398 4.660 -0.000 0.000 0.320 136 W C 2.288 178.710 176.519 -0.161 0.000 1.241 136 W CA 2.367 59.636 57.345 -0.127 0.000 1.264 136 W CB -1.548 27.856 29.460 -0.093 0.000 1.154 136 W HN 0.505 nan 8.180 nan 0.000 0.483 137 A N 1.647 124.592 122.820 0.208 0.000 1.894 137 A HA -0.345 3.975 4.320 -0.000 0.000 0.220 137 A C 2.084 179.594 177.584 -0.123 0.000 1.237 137 A CA 3.017 55.060 52.037 0.011 0.000 0.660 137 A CB -1.243 17.695 19.000 -0.103 0.000 0.835 137 A HN 0.462 nan 8.150 nan 0.000 0.461 138 K N -0.770 119.586 120.400 -0.074 0.000 1.987 138 K HA -0.219 4.101 4.320 -0.000 0.000 0.232 138 K C 1.561 178.077 176.600 -0.139 0.000 1.003 138 K CA 1.702 57.944 56.287 -0.074 0.000 1.066 138 K CB -0.457 32.016 32.500 -0.044 0.000 0.718 138 K HN 0.581 nan 8.250 nan 0.000 0.477 139 Q N 1.276 120.985 119.800 -0.152 0.000 2.594 139 Q HA -0.088 4.252 4.340 -0.000 0.000 0.215 139 Q C 0.212 176.035 176.000 -0.296 0.000 0.962 139 Q CA 0.825 56.519 55.803 -0.181 0.000 1.003 139 Q CB -0.549 28.101 28.738 -0.146 0.000 1.000 139 Q HN 0.352 nan 8.270 nan 0.000 0.571 140 N N -0.806 117.675 118.700 -0.365 0.000 2.170 140 N HA 0.123 4.863 4.740 -0.000 0.000 0.222 140 N C 0.615 175.966 175.510 -0.264 0.000 1.218 140 N CA 0.619 53.381 53.050 -0.480 0.000 0.889 140 N CB 1.455 39.368 38.487 -0.956 0.000 1.083 140 N HN 0.422 nan 8.380 nan 0.000 0.520 141 G N 1.043 109.733 108.800 -0.183 0.000 2.179 141 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 141 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 141 G C 0.304 175.144 174.900 -0.100 0.000 0.977 141 G CA -0.141 44.886 45.100 -0.121 0.000 0.641 141 G HN 0.313 nan 8.290 nan 0.000 0.533 142 L N 2.026 123.191 121.223 -0.096 0.000 2.672 142 L HA 0.163 4.503 4.340 -0.000 0.000 0.238 142 L C 1.456 178.288 176.870 -0.064 0.000 1.392 142 L CA -0.147 54.660 54.840 -0.054 0.000 1.238 142 L CB -0.424 41.651 42.059 0.025 0.000 1.548 142 L HN 0.180 nan 8.230 nan 0.000 0.423 143 D N 2.351 122.690 120.400 -0.102 0.000 2.204 143 D HA -0.234 4.406 4.640 -0.000 0.000 0.189 143 D C 1.507 177.737 176.300 -0.117 0.000 1.006 143 D CA 1.859 55.802 54.000 -0.095 0.000 0.855 143 D CB 0.173 40.901 40.800 -0.120 0.000 0.946 143 D HN 0.622 nan 8.370 nan 0.000 0.448 144 G N -1.475 107.072 108.800 -0.422 0.000 2.165 144 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.144 144 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.144 144 G C 0.583 174.675 174.900 -1.346 0.000 1.049 144 G CA 0.380 44.776 45.100 -1.173 0.000 0.741 144 G HN 0.280 nan 8.290 nan 0.000 0.493 145 T N -0.019 114.088 114.554 -0.745 0.000 3.003 145 T HA 0.290 4.640 4.350 -0.000 0.000 0.261 145 T C 0.317 174.781 174.700 -0.393 0.000 1.003 145 T CA 0.325 62.125 62.100 -0.500 0.000 0.917 145 T CB 0.819 69.527 68.868 -0.267 0.000 1.084 145 T HN 0.248 nan 8.240 nan 0.000 0.522 146 E N 1.694 121.657 120.200 -0.396 0.000 2.227 146 E HA 0.431 4.780 4.350 -0.000 0.000 0.268 146 E C -0.494 176.037 176.600 -0.115 0.000 0.907 146 E CA -0.663 55.614 56.400 -0.205 0.000 0.786 146 E CB 1.309 30.934 29.700 -0.126 0.000 1.191 146 E HN 0.134 nan 8.360 nan 0.000 0.411 147 K N 0.948 121.341 120.400 -0.011 0.000 2.379 147 K HA 0.284 4.604 4.320 -0.000 0.000 0.284 147 K C -0.523 176.181 176.600 0.173 0.000 1.044 147 K CA -0.152 56.209 56.287 0.123 0.000 0.974 147 K CB 0.635 33.183 32.500 0.079 0.000 0.962 147 K HN 0.150 nan 8.250 nan 0.000 0.474 148 V N 4.907 124.960 119.914 0.232 0.000 2.540 148 V HA 0.292 4.412 4.120 -0.000 0.000 0.302 148 V C -0.829 175.297 176.094 0.054 0.000 1.035 148 V CA -1.053 61.344 62.300 0.161 0.000 0.873 148 V CB 1.550 33.499 31.823 0.211 0.000 0.992 148 V HN 0.511 nan 8.190 nan 0.000 0.428 149 L N 6.326 127.529 121.223 -0.033 0.000 2.322 149 L HA 0.690 5.030 4.340 -0.000 0.000 0.281 149 L C -0.881 175.966 176.870 -0.039 0.000 1.014 149 L CA -0.277 54.463 54.840 -0.167 0.000 0.815 149 L CB 1.478 43.394 42.059 -0.237 0.000 1.247 149 L HN 0.533 nan 8.230 nan 0.000 0.421 150 L N 6.753 127.948 121.223 -0.047 0.000 2.506 150 L HA 0.382 4.722 4.340 -0.000 0.000 0.247 150 L C -0.400 176.448 176.870 -0.036 0.000 1.141 150 L CA -0.233 54.601 54.840 -0.011 0.000 0.973 150 L CB 1.014 43.063 42.059 -0.017 0.000 1.319 150 L HN 0.275 nan 8.230 nan 0.000 0.455 151 V N 1.038 120.939 119.914 -0.022 0.000 2.485 151 V HA 0.438 4.558 4.120 -0.000 0.000 0.287 151 V C 0.687 176.772 176.094 -0.015 0.000 1.022 151 V CA 0.411 62.698 62.300 -0.021 0.000 1.067 151 V CB 0.624 32.444 31.823 -0.006 0.000 0.967 151 V HN 0.762 nan 8.190 nan 0.000 0.479 152 T N 2.886 117.424 114.554 -0.028 0.000 3.168 152 T HA 0.235 4.585 4.350 -0.000 0.000 0.373 152 T C -0.346 174.332 174.700 -0.038 0.000 1.681 152 T CA -0.613 61.469 62.100 -0.028 0.000 1.135 152 T CB 1.467 70.313 68.868 -0.037 0.000 1.477 152 T HN 0.635 nan 8.240 nan 0.000 0.480 153 D N 1.939 122.321 120.400 -0.029 0.000 1.821 153 D HA 0.140 4.780 4.640 -0.000 0.000 0.307 153 D C 0.028 176.302 176.300 -0.043 0.000 1.054 153 D CA 1.372 55.354 54.000 -0.030 0.000 0.832 153 D CB -0.145 40.643 40.800 -0.020 0.000 1.150 153 D HN 0.914 nan 8.370 nan 0.000 0.407 154 D N 0.439 120.816 120.400 -0.037 0.000 3.205 154 D HA -0.210 4.430 4.640 -0.000 0.000 0.227 154 D C 0.450 176.716 176.300 -0.056 0.000 1.171 154 D CA 0.481 54.454 54.000 -0.045 0.000 0.929 154 D CB -1.177 39.591 40.800 -0.054 0.000 0.900 154 D HN 0.413 nan 8.370 nan 0.000 0.404 155 E N 0.895 121.068 120.200 -0.045 0.000 2.108 155 E HA -0.282 4.068 4.350 -0.000 0.000 0.203 155 E C 1.763 178.328 176.600 -0.059 0.000 1.022 155 E CA 1.952 58.324 56.400 -0.048 0.000 0.823 155 E CB 0.006 29.684 29.700 -0.035 0.000 0.744 155 E HN 0.456 nan 8.360 nan 0.000 0.456 156 N N -0.649 118.020 118.700 -0.052 0.000 2.120 156 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 156 N C 1.939 177.398 175.510 -0.086 0.000 1.024 156 N CA 1.880 54.896 53.050 -0.056 0.000 0.852 156 N CB -0.448 38.019 38.487 -0.035 0.000 1.003 156 N HN 0.432 nan 8.380 nan 0.000 0.424 157 T N 0.404 114.898 114.554 -0.101 0.000 2.555 157 T HA -0.165 4.185 4.350 -0.000 0.000 0.264 157 T C 1.939 176.504 174.700 -0.224 0.000 1.083 157 T CA 1.011 63.018 62.100 -0.156 0.000 1.179 157 T CB -0.528 68.248 68.868 -0.154 0.000 0.863 157 T HN 0.195 nan 8.240 nan 0.000 0.412 158 R N 1.227 121.607 120.500 -0.201 0.000 2.133 158 R HA -0.189 4.151 4.340 -0.000 0.000 0.245 158 R C 2.790 178.952 176.300 -0.229 0.000 1.137 158 R CA 1.904 57.868 56.100 -0.227 0.000 0.947 158 R CB -0.754 29.457 30.300 -0.148 0.000 0.865 158 R HN 0.486 nan 8.270 nan 0.000 0.437 159 R N 1.107 121.513 120.500 -0.156 0.000 2.330 159 R HA -0.182 4.158 4.340 -0.000 0.000 0.271 159 R C 0.070 176.284 176.300 -0.144 0.000 1.206 159 R CA 1.588 57.615 56.100 -0.123 0.000 1.032 159 R CB -0.174 30.075 30.300 -0.086 0.000 0.881 159 R HN 0.259 nan 8.270 nan 0.000 0.489 160 A N -0.052 122.636 122.820 -0.221 0.000 2.736 160 A HA 0.606 4.926 4.320 -0.000 0.000 0.335 160 A C -0.552 176.765 177.584 -0.444 0.000 1.446 160 A CA 0.222 52.124 52.037 -0.226 0.000 1.028 160 A CB 0.794 19.708 19.000 -0.143 0.000 1.154 160 A HN 0.345 nan 8.150 nan 0.000 0.507 161 A N 2.702 125.374 122.820 -0.247 0.000 2.188 161 A HA 0.363 4.683 4.320 -0.000 0.000 0.243 161 A C 0.055 177.587 177.584 -0.087 0.000 1.509 161 A CA -0.301 51.612 52.037 -0.206 0.000 1.574 161 A CB -0.107 18.705 19.000 -0.313 0.000 1.049 161 A HN 0.680 nan 8.150 nan 0.000 0.850 162 R N 1.602 122.071 120.500 -0.052 0.000 2.629 162 R HA 0.102 4.442 4.340 -0.000 0.000 0.386 162 R C -0.657 175.613 176.300 -0.050 0.000 1.071 162 R CA 0.111 56.185 56.100 -0.043 0.000 1.104 162 R CB 0.036 30.311 30.300 -0.042 0.000 1.370 162 R HN 0.762 nan 8.270 nan 0.000 0.574 163 N N 0.343 119.010 118.700 -0.055 0.000 2.405 163 N HA 0.097 4.837 4.740 -0.000 0.000 0.299 163 N C 0.844 176.305 175.510 -0.082 0.000 1.075 163 N CA -0.422 52.542 53.050 -0.143 0.000 0.884 163 N CB 1.935 40.260 38.487 -0.270 0.000 1.194 163 N HN -0.120 nan 8.380 nan 0.000 0.491 164 V N 0.225 120.071 119.914 -0.113 0.000 4.131 164 V HA -0.055 4.065 4.120 -0.000 0.000 0.262 164 V C 2.054 178.308 176.094 0.265 0.000 0.852 164 V CA 0.690 63.014 62.300 0.041 0.000 0.830 164 V CB -1.345 30.498 31.823 0.033 0.000 1.159 164 V HN 0.913 nan 8.190 nan 0.000 0.384 165 S N -0.619 115.310 115.700 0.380 0.000 2.681 165 S HA -0.312 4.158 4.470 -0.000 0.000 0.335 165 S C 1.391 176.351 174.600 0.600 0.000 1.346 165 S CA 2.913 61.414 58.200 0.502 0.000 1.104 165 S CB -0.751 62.786 63.200 0.563 0.000 0.931 165 S HN 0.709 nan 8.310 nan 0.000 0.469 166 W N 1.106 122.463 121.300 0.094 0.000 2.161 166 W HA 0.112 4.772 4.660 0.000 0.000 0.306 166 W C 1.586 178.199 176.519 0.158 0.000 1.069 166 W CA 0.783 58.200 57.345 0.119 0.000 1.145 166 W CB -1.141 28.399 29.460 0.134 0.000 1.197 166 W HN 0.338 nan 8.180 nan 0.000 0.463 167 V N -1.071 119.135 119.914 0.487 0.000 3.093 167 V HA 0.694 4.814 4.120 -0.000 0.000 0.320 167 V C -0.493 175.715 176.094 0.190 0.000 1.093 167 V CA -0.772 61.707 62.300 0.299 0.000 1.016 167 V CB 1.466 33.465 31.823 0.294 0.000 1.096 167 V HN 0.121 nan 8.190 nan 0.000 0.452 168 S N 1.150 116.884 115.700 0.056 0.000 2.720 168 S HA 0.584 5.054 4.470 -0.000 0.000 0.278 168 S C -0.707 173.837 174.600 -0.094 0.000 1.172 168 S CA -0.452 57.750 58.200 0.004 0.000 1.019 168 S CB 1.184 64.425 63.200 0.069 0.000 1.049 168 S HN 0.966 nan 8.310 nan 0.000 0.483 169 V N 4.229 124.100 119.914 -0.072 0.000 3.432 169 V HA 0.447 4.567 4.120 -0.000 0.000 0.304 169 V C -0.240 175.808 176.094 -0.076 0.000 1.107 169 V CA -0.115 62.129 62.300 -0.093 0.000 1.153 169 V CB 1.066 32.830 31.823 -0.099 0.000 1.072 169 V HN 0.787 nan 8.190 nan 0.000 0.485 170 L N 3.902 125.083 121.223 -0.069 0.000 2.929 170 L HA 0.427 4.767 4.340 -0.000 0.000 0.246 170 L C -2.597 174.250 176.870 -0.037 0.000 0.960 170 L CA -0.792 54.020 54.840 -0.046 0.000 1.056 170 L CB 1.532 43.564 42.059 -0.046 0.000 1.437 170 L HN 0.402 nan 8.230 nan 0.000 0.514 171 P HA -0.011 nan 4.420 nan 0.000 0.273 171 P C 0.166 177.456 177.300 -0.017 0.000 1.248 171 P CA -0.137 62.947 63.100 -0.027 0.000 0.817 171 P CB 0.344 32.031 31.700 -0.023 0.000 0.995 172 V N -0.355 119.550 119.914 -0.015 0.000 5.394 172 V HA -0.248 3.872 4.120 -0.000 0.000 0.136 172 V C 1.306 177.399 176.094 -0.001 0.000 0.743 172 V CA 1.501 63.796 62.300 -0.008 0.000 0.575 172 V CB -2.677 29.142 31.823 -0.006 0.000 0.172 172 V HN 0.904 nan 8.190 nan 0.000 0.304 173 A N 1.637 124.456 122.820 -0.001 0.000 2.744 173 A HA -0.207 4.113 4.320 -0.000 0.000 0.300 173 A C 1.503 179.094 177.584 0.012 0.000 1.512 173 A CA 0.981 53.022 52.037 0.006 0.000 0.851 173 A CB -1.471 17.534 19.000 0.009 0.000 0.987 173 A HN 1.863 nan 8.150 nan 0.000 0.507 174 G N -0.067 108.739 108.800 0.009 0.000 3.471 174 G HA2 0.460 4.420 3.960 -0.000 0.000 0.254 174 G HA3 0.460 4.420 3.960 -0.000 0.000 0.254 174 G C 0.774 175.689 174.900 0.026 0.000 1.199 174 G CA 0.588 45.698 45.100 0.016 0.000 1.683 174 G HN 1.890 nan 8.290 nan 0.000 0.625 175 V N -0.910 119.022 119.914 0.029 0.000 4.119 175 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 175 V C 0.251 176.384 176.094 0.065 0.000 0.996 175 V CA -0.035 62.288 62.300 0.039 0.000 1.027 175 V CB 0.373 32.219 31.823 0.039 0.000 1.193 175 V HN 0.547 nan 8.190 nan 0.000 0.454 176 N N -3.024 115.727 118.700 0.086 0.000 4.430 176 N HA 0.144 4.884 4.740 -0.000 0.000 0.181 176 N C -0.358 175.244 175.510 0.153 0.000 1.061 176 N CA 0.158 53.286 53.050 0.129 0.000 1.089 176 N CB 0.770 39.341 38.487 0.140 0.000 1.586 176 N HN 0.485 nan 8.380 nan 0.000 0.881 177 V N 2.512 122.526 119.914 0.167 0.000 2.428 177 V HA -0.313 3.807 4.120 -0.000 0.000 0.255 177 V C 1.765 177.976 176.094 0.195 0.000 1.080 177 V CA 2.338 64.736 62.300 0.164 0.000 1.083 177 V CB -1.147 30.783 31.823 0.179 0.000 0.665 177 V HN 0.752 nan 8.190 nan 0.000 0.461 178 Y N 1.186 121.542 120.300 0.094 0.000 2.271 178 Y HA -0.223 4.327 4.550 -0.000 0.000 0.244 178 Y C 2.495 178.458 175.900 0.105 0.000 1.040 178 Y CA 1.679 59.831 58.100 0.087 0.000 1.040 178 Y CB -1.023 37.475 38.460 0.063 0.000 1.009 178 Y HN 0.237 nan 8.280 nan 0.000 0.478 179 D N 0.530 120.985 120.400 0.091 0.000 2.968 179 D HA -0.385 4.255 4.640 -0.000 0.000 0.215 179 D C 2.293 178.648 176.300 0.092 0.000 1.086 179 D CA 2.745 56.792 54.000 0.079 0.000 0.891 179 D CB -0.801 40.063 40.800 0.106 0.000 1.019 179 D HN 0.558 nan 8.370 nan 0.000 0.494 180 I N 0.522 121.127 120.570 0.057 0.000 2.068 180 I HA -0.310 3.860 4.170 -0.000 0.000 0.238 180 I C 2.421 178.564 176.117 0.043 0.000 1.046 180 I CA 1.489 62.817 61.300 0.046 0.000 1.306 180 I CB -0.120 37.907 38.000 0.046 0.000 1.023 180 I HN 0.048 nan 8.210 nan 0.000 0.399 181 L N 1.351 122.587 121.223 0.022 0.000 2.456 181 L HA -0.127 4.213 4.340 -0.000 0.000 0.224 181 L C 2.508 179.343 176.870 -0.059 0.000 1.148 181 L CA 1.502 56.343 54.840 0.001 0.000 0.825 181 L CB -1.029 41.046 42.059 0.027 0.000 0.937 181 L HN 0.287 nan 8.230 nan 0.000 0.450 182 R N -1.426 118.998 120.500 -0.126 0.000 2.051 182 R HA -0.070 4.270 4.340 -0.000 0.000 0.225 182 R C 0.389 176.591 176.300 -0.163 0.000 1.155 182 R CA 0.655 56.596 56.100 -0.265 0.000 0.945 182 R CB -0.239 29.767 30.300 -0.490 0.000 0.840 182 R HN 0.363 nan 8.270 nan 0.000 0.432 183 H N 0.550 119.553 119.070 -0.111 0.000 2.581 183 H HA 0.078 4.634 4.556 -0.000 0.000 0.369 183 H C 0.537 175.843 175.328 -0.037 0.000 1.351 183 H CA 0.039 56.055 56.048 -0.052 0.000 1.434 183 H CB 0.634 30.386 29.762 -0.018 0.000 1.558 183 H HN 0.186 nan 8.280 nan 0.000 0.608 184 D N 0.345 120.809 120.400 0.108 0.000 2.089 184 D HA -0.020 4.620 4.640 -0.000 0.000 0.246 184 D C 0.387 176.718 176.300 0.052 0.000 1.015 184 D CA 0.672 54.699 54.000 0.045 0.000 0.917 184 D CB 0.278 41.084 40.800 0.009 0.000 1.015 184 D HN 0.256 nan 8.370 nan 0.000 0.425 185 R N 1.036 121.563 120.500 0.047 0.000 2.491 185 R HA 0.212 4.552 4.340 -0.000 0.000 0.283 185 R C -0.164 176.170 176.300 0.056 0.000 1.072 185 R CA -0.417 55.709 56.100 0.043 0.000 1.048 185 R CB 0.118 30.439 30.300 0.034 0.000 0.983 185 R HN 0.164 nan 8.270 nan 0.000 0.450 186 L N 3.301 124.552 121.223 0.047 0.000 2.287 186 L HA 0.279 4.619 4.340 -0.000 0.000 0.287 186 L C -0.562 176.343 176.870 0.059 0.000 1.022 186 L CA -0.358 54.507 54.840 0.042 0.000 0.814 186 L CB 1.787 43.866 42.059 0.033 0.000 1.217 186 L HN 0.295 nan 8.230 nan 0.000 0.420 187 V N 7.718 127.673 119.914 0.069 0.000 2.221 187 V HA 0.142 4.262 4.120 -0.000 0.000 0.258 187 V C 1.444 177.579 176.094 0.068 0.000 1.179 187 V CA -0.024 62.337 62.300 0.102 0.000 1.022 187 V CB 0.176 32.087 31.823 0.147 0.000 1.228 187 V HN 0.838 nan 8.190 nan 0.000 0.487 188 I N 1.084 121.689 120.570 0.059 0.000 2.423 188 I HA -0.169 4.001 4.170 -0.000 0.000 0.254 188 I C 1.809 177.954 176.117 0.045 0.000 1.151 188 I CA 1.000 62.326 61.300 0.043 0.000 1.421 188 I CB -0.354 37.671 38.000 0.041 0.000 1.079 188 I HN 0.721 nan 8.210 nan 0.000 0.431 189 D N 1.584 122.025 120.400 0.069 0.000 3.750 189 D HA -0.354 4.286 4.640 -0.000 0.000 0.149 189 D C 0.643 176.973 176.300 0.051 0.000 0.867 189 D CA 1.829 55.873 54.000 0.072 0.000 1.010 189 D CB -0.496 40.333 40.800 0.049 0.000 0.462 189 D HN 0.316 nan 8.370 nan 0.000 0.436 190 A N 0.465 123.304 122.820 0.031 0.000 2.589 190 A HA 0.253 4.572 4.320 -0.000 0.000 0.265 190 A C 1.404 179.004 177.584 0.026 0.000 0.973 190 A CA 1.810 53.861 52.037 0.023 0.000 0.902 190 A CB -0.281 18.724 19.000 0.009 0.000 0.846 190 A HN 0.889 nan 8.150 nan 0.000 0.489 191 A N 3.220 126.057 122.820 0.029 0.000 2.239 191 A HA 0.296 4.616 4.320 -0.000 0.000 0.209 191 A C 2.191 179.787 177.584 0.019 0.000 1.171 191 A CA 1.601 53.654 52.037 0.027 0.000 0.768 191 A CB -0.848 18.168 19.000 0.028 0.000 0.790 191 A HN 1.988 nan 8.150 nan 0.000 0.478 192 A N 0.524 123.353 122.820 0.016 0.000 2.007 192 A HA -0.277 4.043 4.320 -0.000 0.000 0.214 192 A C 2.000 179.590 177.584 0.012 0.000 1.302 192 A CA 1.850 53.893 52.037 0.011 0.000 0.770 192 A CB -1.120 17.884 19.000 0.008 0.000 0.831 192 A HN 0.919 nan 8.150 nan 0.000 0.491 193 L N -0.468 120.762 121.223 0.012 0.000 2.549 193 L HA -0.040 4.300 4.340 -0.000 0.000 0.230 193 L C 1.051 177.930 176.870 0.014 0.000 1.162 193 L CA 1.213 56.061 54.840 0.012 0.000 0.834 193 L CB -0.133 41.934 42.059 0.013 0.000 0.947 193 L HN 0.643 nan 8.230 nan 0.000 0.452 194 E N 1.860 122.070 120.200 0.016 0.000 2.261 194 E HA 0.374 4.724 4.350 -0.000 0.000 0.239 194 E C -0.849 175.762 176.600 0.017 0.000 0.991 194 E CA -0.346 56.065 56.400 0.018 0.000 0.847 194 E CB 0.021 29.735 29.700 0.023 0.000 1.223 194 E HN 0.353 nan 8.360 nan 0.000 0.446 195 I N -0.122 120.457 120.570 0.014 0.000 6.217 195 I HA -0.105 4.065 4.170 -0.000 0.000 0.312 195 I C -1.429 174.694 176.117 0.010 0.000 1.823 195 I CA -0.726 60.581 61.300 0.012 0.000 2.035 195 I CB -1.171 36.837 38.000 0.013 0.000 3.455 195 I HN 0.174 nan 8.210 nan 0.000 0.173 196 V N 3.046 122.965 119.914 0.008 0.000 3.041 196 V HA 0.003 4.123 4.120 -0.000 0.000 0.441 196 V C -0.322 175.775 176.094 0.005 0.000 0.682 196 V CA 1.042 63.345 62.300 0.006 0.000 1.975 196 V CB 0.212 32.039 31.823 0.006 0.000 2.460 196 V HN 1.264 nan 8.190 nan 0.000 0.490 197 E N 3.870 124.072 120.200 0.004 0.000 2.412 197 E HA 0.653 5.003 4.350 -0.000 0.000 0.279 197 E C -0.393 176.208 176.600 0.001 0.000 0.984 197 E CA -0.082 56.319 56.400 0.003 0.000 0.788 197 E CB 2.223 31.925 29.700 0.003 0.000 1.277 197 E HN 0.797 nan 8.360 nan 0.000 0.455 198 E N 0.000 120.200 120.200 0.000 0.000 2.725 198 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 198 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 198 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440