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 1ihb_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGNELASAAA RGDLEQLTSL LQNNVNVNAQ NGFGRTALQV MKLGNPEIAR DATA SEQUENCE RLLLRGANPD LKDRTGFAVI HDAARAGFLD TLQTLLEFQA DVNIEDNEGN DATA SEQUENCE LPLHLAAKEG HLRVVEFLVK HTASNVGHRN HKGDTACDLA RLYGRNEVVS DATA SEQUENCE LMQANG 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.501 176.519 -0.030 0.000 1.175 5 W CA 0.000 57.332 57.345 -0.022 0.000 1.226 5 W CB 0.000 29.447 29.460 -0.022 0.000 1.126 6 G N 1.471 110.389 108.800 0.197 0.000 2.513 6 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 6 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 6 G C 1.085 176.007 174.900 0.037 0.000 1.160 6 G CA 2.216 47.364 45.100 0.078 0.000 0.767 6 G HN 0.165 nan 8.290 nan 0.000 0.571 7 N N 0.496 119.213 118.700 0.029 0.000 2.106 7 N HA -0.026 4.714 4.740 -0.000 0.000 0.188 7 N C 2.215 177.752 175.510 0.046 0.000 1.029 7 N CA 1.238 54.297 53.050 0.015 0.000 0.848 7 N CB -0.343 38.149 38.487 0.008 0.000 1.007 7 N HN 0.523 nan 8.380 nan 0.000 0.423 8 E N -0.136 120.119 120.200 0.091 0.000 2.106 8 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 8 E C 1.736 178.387 176.600 0.085 0.000 0.984 8 E CA 0.448 56.915 56.400 0.111 0.000 0.806 8 E CB -0.070 29.748 29.700 0.196 0.000 0.750 8 E HN 0.133 nan 8.360 nan 0.000 0.458 9 L N 0.708 121.983 121.223 0.087 0.000 2.056 9 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 9 L C 2.163 179.037 176.870 0.006 0.000 1.078 9 L CA 1.809 56.670 54.840 0.036 0.000 0.749 9 L CB -0.467 41.612 42.059 0.033 0.000 0.901 9 L HN 0.024 nan 8.230 nan 0.000 0.433 10 A N -1.850 120.970 122.820 0.000 0.000 1.898 10 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 10 A C 2.510 180.097 177.584 0.004 0.000 1.181 10 A CA 1.811 53.833 52.037 -0.025 0.000 0.620 10 A CB -1.076 17.881 19.000 -0.073 0.000 0.819 10 A HN 0.489 nan 8.150 nan 0.000 0.442 11 S N -0.336 115.380 115.700 0.027 0.000 2.359 11 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 11 S C 2.216 176.831 174.600 0.025 0.000 1.035 11 S CA 1.713 59.938 58.200 0.042 0.000 1.018 11 S CB -0.515 62.715 63.200 0.051 0.000 0.876 11 S HN 0.832 nan 8.310 nan 0.000 0.448 12 A N 1.287 124.118 122.820 0.017 0.000 1.908 12 A HA 0.136 4.456 4.320 -0.000 0.000 0.218 12 A C 2.451 180.028 177.584 -0.011 0.000 1.181 12 A CA 1.996 54.035 52.037 0.003 0.000 0.627 12 A CB -1.363 17.636 19.000 -0.003 0.000 0.818 12 A HN 0.757 nan 8.150 nan 0.000 0.445 13 A N -0.229 122.581 122.820 -0.017 0.000 1.898 13 A HA 0.194 4.514 4.320 -0.000 0.000 0.216 13 A C 2.509 180.076 177.584 -0.028 0.000 1.181 13 A CA 2.014 54.032 52.037 -0.033 0.000 0.620 13 A CB -1.021 17.955 19.000 -0.041 0.000 0.819 13 A HN 1.073 nan 8.150 nan 0.000 0.442 14 A N -0.365 122.451 122.820 -0.006 0.000 1.933 14 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 14 A C 2.224 179.806 177.584 -0.003 0.000 1.175 14 A CA 1.473 53.514 52.037 0.007 0.000 0.628 14 A CB -0.405 18.626 19.000 0.051 0.000 0.814 14 A HN 0.526 nan 8.150 nan 0.000 0.444 15 R N -1.723 118.776 120.500 -0.001 0.000 2.240 15 R HA 0.135 4.474 4.340 -0.000 0.000 0.203 15 R C 1.245 177.534 176.300 -0.018 0.000 1.011 15 R CA 0.587 56.684 56.100 -0.005 0.000 1.007 15 R CB -0.115 30.187 30.300 0.003 0.000 0.911 15 R HN 0.722 nan 8.270 nan 0.000 0.468 16 G N 1.826 110.609 108.800 -0.029 0.000 2.137 16 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.237 16 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.237 16 G C -0.428 174.454 174.900 -0.029 0.000 1.002 16 G CA 0.182 45.259 45.100 -0.039 0.000 0.702 16 G HN 0.323 nan 8.290 nan 0.000 0.515 17 D N 0.457 120.843 120.400 -0.023 0.000 2.483 17 D HA 0.345 4.984 4.640 -0.000 0.000 0.220 17 D C 1.672 177.956 176.300 -0.025 0.000 1.173 17 D CA -0.577 53.412 54.000 -0.019 0.000 0.964 17 D CB 0.516 41.310 40.800 -0.011 0.000 1.046 17 D HN 0.142 nan 8.370 nan 0.000 0.517 18 L N 4.021 125.227 121.223 -0.029 0.000 2.042 18 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 18 L C 1.960 178.810 176.870 -0.033 0.000 1.076 18 L CA 1.901 56.720 54.840 -0.035 0.000 0.749 18 L CB -0.433 41.606 42.059 -0.034 0.000 0.893 18 L HN 0.456 nan 8.230 nan 0.000 0.432 19 E N -1.038 119.146 120.200 -0.027 0.000 2.058 19 E HA -0.342 4.007 4.350 -0.000 0.000 0.194 19 E C 2.177 178.759 176.600 -0.029 0.000 0.997 19 E CA 1.575 57.959 56.400 -0.026 0.000 0.801 19 E CB -0.126 29.562 29.700 -0.019 0.000 0.746 19 E HN 0.613 nan 8.360 nan 0.000 0.450 20 Q N 0.625 120.411 119.800 -0.023 0.000 2.079 20 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 20 Q C 2.144 178.124 176.000 -0.034 0.000 0.974 20 Q CA 1.256 57.047 55.803 -0.021 0.000 0.840 20 Q CB -0.392 28.342 28.738 -0.007 0.000 0.898 20 Q HN 0.389 nan 8.270 nan 0.000 0.430 21 L N 0.162 121.363 121.223 -0.037 0.000 1.989 21 L HA -0.188 4.151 4.340 -0.000 0.000 0.211 21 L C 2.270 179.099 176.870 -0.069 0.000 1.071 21 L CA 2.556 57.367 54.840 -0.049 0.000 0.749 21 L CB -0.996 41.033 42.059 -0.050 0.000 0.890 21 L HN 0.531 nan 8.230 nan 0.000 0.431 22 T N -4.186 110.330 114.554 -0.063 0.000 2.803 22 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 22 T C 1.970 176.619 174.700 -0.085 0.000 1.052 22 T CA 1.501 63.559 62.100 -0.070 0.000 1.136 22 T CB -0.759 68.076 68.868 -0.055 0.000 0.864 22 T HN 0.344 nan 8.240 nan 0.000 0.467 23 S N 1.340 116.993 115.700 -0.078 0.000 2.368 23 S HA 0.043 4.513 4.470 -0.000 0.000 0.225 23 S C 1.881 176.391 174.600 -0.150 0.000 1.030 23 S CA 0.749 58.894 58.200 -0.091 0.000 0.999 23 S CB -0.469 62.693 63.200 -0.063 0.000 0.844 23 S HN 0.227 nan 8.310 nan 0.000 0.459 24 L N 1.469 122.601 121.223 -0.153 0.000 2.093 24 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 24 L C 1.913 178.600 176.870 -0.305 0.000 1.085 24 L CA 1.369 56.061 54.840 -0.247 0.000 0.755 24 L CB -1.190 40.788 42.059 -0.135 0.000 0.904 24 L HN 0.314 nan 8.230 nan 0.000 0.435 25 L N -0.917 120.187 121.223 -0.198 0.000 2.549 25 L HA -0.163 4.177 4.340 -0.000 0.000 0.229 25 L C 2.231 178.987 176.870 -0.190 0.000 1.158 25 L CA 0.267 54.999 54.840 -0.179 0.000 0.842 25 L CB -0.355 41.631 42.059 -0.121 0.000 0.952 25 L HN 0.335 nan 8.230 nan 0.000 0.452 26 Q N -0.332 119.342 119.800 -0.210 0.000 2.378 26 Q HA 0.047 4.386 4.340 -0.000 0.000 0.205 26 Q C 0.453 176.313 176.000 -0.233 0.000 0.954 26 Q CA 0.469 56.163 55.803 -0.181 0.000 0.901 26 Q CB -0.064 28.585 28.738 -0.149 0.000 0.981 26 Q HN 0.531 nan 8.270 nan 0.000 0.483 27 N N 1.264 119.731 118.700 -0.389 0.000 2.408 27 N HA -0.007 4.733 4.740 -0.000 0.000 0.260 27 N C -0.022 175.286 175.510 -0.337 0.000 1.242 27 N CA -0.246 52.505 53.050 -0.499 0.000 0.959 27 N CB 0.275 38.033 38.487 -1.215 0.000 1.201 27 N HN -0.055 nan 8.380 nan 0.000 0.511 28 N N 0.649 119.229 118.700 -0.201 0.000 2.605 28 N HA 0.129 4.868 4.740 -0.000 0.000 0.258 28 N C -1.261 174.241 175.510 -0.012 0.000 1.156 28 N CA -0.087 52.925 53.050 -0.063 0.000 1.008 28 N CB -0.067 38.434 38.487 0.023 0.000 1.354 28 N HN 0.224 nan 8.380 nan 0.000 0.509 29 V N 2.989 122.863 119.914 -0.067 0.000 2.769 29 V HA 0.479 4.599 4.120 -0.000 0.000 0.312 29 V C -0.583 175.527 176.094 0.028 0.000 1.058 29 V CA -1.044 61.269 62.300 0.023 0.000 0.952 29 V CB 1.859 33.652 31.823 -0.050 0.000 1.019 29 V HN 0.679 nan 8.190 nan 0.000 0.445 30 N N 3.656 122.393 118.700 0.062 0.000 2.500 30 N HA 0.179 4.919 4.740 -0.000 0.000 0.236 30 N C 0.693 176.212 175.510 0.015 0.000 1.022 30 N CA 0.138 53.206 53.050 0.030 0.000 0.935 30 N CB 1.358 39.866 38.487 0.035 0.000 1.147 30 N HN 0.585 nan 8.380 nan 0.000 0.512 31 V N 0.795 120.704 119.914 -0.009 0.000 3.026 31 V HA -0.017 4.103 4.120 -0.000 0.000 0.265 31 V C 0.812 176.890 176.094 -0.027 0.000 1.121 31 V CA 1.229 63.514 62.300 -0.025 0.000 1.142 31 V CB -0.533 31.262 31.823 -0.047 0.000 0.730 31 V HN 0.532 nan 8.190 nan 0.000 0.503 32 N N 1.194 119.883 118.700 -0.018 0.000 2.276 32 N HA 0.397 5.137 4.740 -0.000 0.000 0.212 32 N C 0.639 176.137 175.510 -0.021 0.000 1.127 32 N CA 0.681 53.718 53.050 -0.022 0.000 0.834 32 N CB 0.733 39.211 38.487 -0.016 0.000 1.014 32 N HN 0.664 nan 8.380 nan 0.000 0.491 33 A N 0.869 123.680 122.820 -0.015 0.000 2.425 33 A HA 0.165 4.484 4.320 -0.000 0.000 0.249 33 A C 0.474 178.030 177.584 -0.046 0.000 1.084 33 A CA -0.155 51.872 52.037 -0.017 0.000 0.781 33 A CB 0.482 19.486 19.000 0.007 0.000 1.019 33 A HN 0.158 nan 8.150 nan 0.000 0.490 34 Q N 1.612 121.377 119.800 -0.058 0.000 2.243 34 Q HA 0.205 4.545 4.340 -0.000 0.000 0.252 34 Q C -0.138 175.786 176.000 -0.127 0.000 0.909 34 Q CA -0.811 54.931 55.803 -0.101 0.000 0.922 34 Q CB 1.157 29.844 28.738 -0.084 0.000 1.215 34 Q HN 0.900 nan 8.270 nan 0.000 0.427 35 N N 0.854 119.420 118.700 -0.224 0.000 2.294 35 N HA 0.000 4.740 4.740 -0.000 0.000 0.275 35 N C 1.186 176.580 175.510 -0.195 0.000 1.291 35 N CA 0.272 53.181 53.050 -0.235 0.000 0.933 35 N CB -0.369 37.892 38.487 -0.377 0.000 1.096 35 N HN 0.590 nan 8.380 nan 0.000 0.525 36 G N -1.459 107.285 108.800 -0.093 0.000 2.462 36 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.220 36 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.220 36 G C 0.568 175.556 174.900 0.146 0.000 1.121 36 G CA 0.931 46.069 45.100 0.063 0.000 0.758 36 G HN 0.645 nan 8.290 nan 0.000 0.559 37 F N -1.213 118.741 119.950 0.006 0.000 2.708 37 F HA 0.563 5.090 4.527 -0.000 0.000 0.300 37 F C 1.252 177.059 175.800 0.011 0.000 1.118 37 F CA -1.633 56.372 58.000 0.009 0.000 1.307 37 F CB -0.253 38.753 39.000 0.010 0.000 0.986 37 F HN 0.103 nan 8.300 nan 0.000 0.522 38 G N 1.199 109.926 108.800 -0.123 0.000 2.176 38 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 38 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 38 G C 0.031 174.850 174.900 -0.135 0.000 1.024 38 G CA -0.174 44.870 45.100 -0.094 0.000 0.755 38 G HN 0.555 nan 8.290 nan 0.000 0.507 39 R N -0.214 120.103 120.500 -0.304 0.000 2.740 39 R HA 0.697 5.037 4.340 -0.000 0.000 0.282 39 R C 0.764 176.927 176.300 -0.227 0.000 0.969 39 R CA -0.105 55.860 56.100 -0.225 0.000 0.918 39 R CB 1.444 31.603 30.300 -0.235 0.000 1.175 39 R HN 0.327 nan 8.270 nan 0.000 0.464 40 T N -1.455 113.023 114.554 -0.127 0.000 2.862 40 T HA 0.367 4.717 4.350 -0.000 0.000 0.276 40 T C 1.314 175.958 174.700 -0.095 0.000 0.974 40 T CA -0.233 61.806 62.100 -0.102 0.000 0.966 40 T CB 1.470 70.300 68.868 -0.063 0.000 1.072 40 T HN 0.578 nan 8.240 nan 0.000 0.538 41 A N 0.213 122.989 122.820 -0.074 0.000 1.933 41 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 41 A C 2.174 179.723 177.584 -0.058 0.000 1.175 41 A CA 1.588 53.588 52.037 -0.061 0.000 0.628 41 A CB -1.099 17.871 19.000 -0.050 0.000 0.814 41 A HN 0.811 nan 8.150 nan 0.000 0.444 42 L N -0.289 120.898 121.223 -0.060 0.000 2.093 42 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 42 L C 2.473 179.316 176.870 -0.044 0.000 1.085 42 L CA 2.168 56.972 54.840 -0.060 0.000 0.755 42 L CB -0.544 41.478 42.059 -0.062 0.000 0.904 42 L HN 0.492 nan 8.230 nan 0.000 0.435 43 Q N -1.048 118.732 119.800 -0.033 0.000 2.119 43 Q HA -0.126 4.213 4.340 -0.000 0.000 0.201 43 Q C 2.021 178.022 176.000 0.002 0.000 0.972 43 Q CA 1.888 57.686 55.803 -0.008 0.000 0.847 43 Q CB -0.177 28.560 28.738 -0.001 0.000 0.903 43 Q HN 0.637 nan 8.270 nan 0.000 0.433 44 V N -2.174 117.733 119.914 -0.011 0.000 3.608 44 V HA 0.117 4.237 4.120 -0.000 0.000 0.269 44 V C 0.985 177.076 176.094 -0.004 0.000 1.245 44 V CA -0.118 62.195 62.300 0.023 0.000 1.138 44 V CB -0.604 31.243 31.823 0.040 0.000 0.841 44 V HN 0.257 nan 8.190 nan 0.000 0.451 45 M N 2.350 121.928 119.600 -0.037 0.000 2.261 45 M HA 0.076 4.556 4.480 -0.000 0.000 0.350 45 M C 0.332 176.576 176.300 -0.093 0.000 1.343 45 M CA 0.429 55.691 55.300 -0.064 0.000 1.003 45 M CB 0.217 32.768 32.600 -0.081 0.000 1.848 45 M HN 0.387 nan 8.290 nan 0.000 0.456 46 K N 5.916 126.257 120.400 -0.098 0.000 2.378 46 K HA 0.222 4.542 4.320 -0.000 0.000 0.288 46 K C -0.861 175.594 176.600 -0.242 0.000 1.057 46 K CA -0.314 55.890 56.287 -0.139 0.000 0.971 46 K CB 0.264 32.706 32.500 -0.096 0.000 0.975 46 K HN 0.751 nan 8.250 nan 0.000 0.475 47 L N 2.872 123.850 121.223 -0.409 0.000 2.482 47 L HA 0.070 4.410 4.340 -0.000 0.000 0.273 47 L C 1.453 177.855 176.870 -0.780 0.000 1.228 47 L CA 1.067 55.464 54.840 -0.738 0.000 0.827 47 L CB 0.461 41.758 42.059 -1.269 0.000 1.099 47 L HN 1.097 nan 8.230 nan 0.000 0.494 48 G N 0.792 109.227 108.800 -0.609 0.000 2.179 48 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.220 48 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.220 48 G C 0.162 175.019 174.900 -0.070 0.000 0.990 48 G CA -0.414 44.607 45.100 -0.132 0.000 0.646 48 G HN 0.621 nan 8.290 nan 0.000 0.517 49 N N 1.145 119.771 118.700 -0.123 0.000 2.918 49 N HA 0.271 5.010 4.740 -0.000 0.000 0.270 49 N C -1.623 173.842 175.510 -0.074 0.000 1.536 49 N CA -0.790 52.212 53.050 -0.080 0.000 0.877 49 N CB 1.891 40.326 38.487 -0.087 0.000 1.190 49 N HN 0.212 nan 8.380 nan 0.000 0.492 50 P HA -0.140 nan 4.420 nan 0.000 0.220 50 P C 1.107 178.380 177.300 -0.044 0.000 1.148 50 P CA 1.123 64.198 63.100 -0.041 0.000 0.803 50 P CB 0.747 32.435 31.700 -0.019 0.000 0.782 51 E N 0.490 120.666 120.200 -0.041 0.000 2.107 51 E HA -0.090 4.259 4.350 -0.000 0.000 0.191 51 E C 2.105 178.666 176.600 -0.065 0.000 0.982 51 E CA 0.793 57.167 56.400 -0.042 0.000 0.809 51 E CB -1.086 28.595 29.700 -0.032 0.000 0.756 51 E HN 0.199 nan 8.360 nan 0.000 0.459 52 I N 0.188 120.716 120.570 -0.070 0.000 2.286 52 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 52 I C 2.265 178.319 176.117 -0.105 0.000 1.115 52 I CA 0.972 62.224 61.300 -0.081 0.000 1.392 52 I CB -0.370 37.585 38.000 -0.075 0.000 1.065 52 I HN 0.185 nan 8.210 nan 0.000 0.418 53 A N 0.778 123.534 122.820 -0.108 0.000 1.877 53 A HA -0.245 4.074 4.320 -0.000 0.000 0.216 53 A C 2.446 179.905 177.584 -0.208 0.000 1.186 53 A CA 1.666 53.623 52.037 -0.134 0.000 0.620 53 A CB -0.648 18.290 19.000 -0.103 0.000 0.822 53 A HN 0.326 nan 8.150 nan 0.000 0.443 54 R N -0.815 119.578 120.500 -0.179 0.000 2.083 54 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 54 R C 2.282 178.408 176.300 -0.290 0.000 1.137 54 R CA 1.557 57.508 56.100 -0.248 0.000 0.951 54 R CB -0.214 30.047 30.300 -0.065 0.000 0.851 54 R HN 0.327 nan 8.270 nan 0.000 0.434 55 R N 0.569 120.966 120.500 -0.172 0.000 2.096 55 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 55 R C 2.328 178.527 176.300 -0.169 0.000 1.127 55 R CA 1.042 57.057 56.100 -0.141 0.000 0.968 55 R CB -0.762 29.480 30.300 -0.096 0.000 0.861 55 R HN 0.355 nan 8.270 nan 0.000 0.440 56 L N 0.269 121.382 121.223 -0.183 0.000 2.072 56 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 56 L C 2.359 179.093 176.870 -0.226 0.000 1.079 56 L CA 0.913 55.653 54.840 -0.168 0.000 0.752 56 L CB -0.400 41.576 42.059 -0.139 0.000 0.906 56 L HN 0.071 nan 8.230 nan 0.000 0.436 57 L N -1.118 119.874 121.223 -0.385 0.000 2.141 57 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 57 L C 2.372 178.940 176.870 -0.502 0.000 1.094 57 L CA 0.383 54.888 54.840 -0.560 0.000 0.763 57 L CB -0.395 41.017 42.059 -1.077 0.000 0.908 57 L HN 0.212 nan 8.230 nan 0.000 0.437 58 L N -0.215 120.736 121.223 -0.452 0.000 2.191 58 L HA -0.126 4.213 4.340 -0.000 0.000 0.212 58 L C 2.411 179.250 176.870 -0.051 0.000 1.103 58 L CA 1.583 56.352 54.840 -0.120 0.000 0.769 58 L CB -0.959 41.064 42.059 -0.061 0.000 0.908 58 L HN 0.214 nan 8.230 nan 0.000 0.438 59 R N -0.622 119.821 120.500 -0.094 0.000 2.310 59 R HA 0.198 4.538 4.340 -0.000 0.000 0.202 59 R C 1.032 177.307 176.300 -0.042 0.000 0.933 59 R CA 0.720 56.785 56.100 -0.058 0.000 1.054 59 R CB -0.117 30.140 30.300 -0.071 0.000 0.985 59 R HN 0.424 nan 8.270 nan 0.000 0.489 60 G N -0.210 108.563 108.800 -0.044 0.000 2.138 60 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.193 60 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.193 60 G C 0.145 175.028 174.900 -0.029 0.000 0.998 60 G CA -0.032 45.057 45.100 -0.017 0.000 0.668 60 G HN 0.468 nan 8.290 nan 0.000 0.516 61 A N 0.170 122.951 122.820 -0.065 0.000 2.524 61 A HA 0.506 4.826 4.320 -0.000 0.000 0.250 61 A C 0.580 178.142 177.584 -0.036 0.000 1.078 61 A CA 0.615 52.617 52.037 -0.060 0.000 0.761 61 A CB 0.050 18.995 19.000 -0.092 0.000 1.012 61 A HN 0.762 nan 8.150 nan 0.000 0.500 62 N N 3.882 122.571 118.700 -0.019 0.000 2.420 62 N HA 0.167 4.906 4.740 -0.000 0.000 0.262 62 N C -1.373 174.134 175.510 -0.004 0.000 1.144 62 N CA -1.553 51.496 53.050 -0.002 0.000 0.952 62 N CB 0.987 39.475 38.487 0.001 0.000 1.081 62 N HN 0.428 nan 8.380 nan 0.000 0.480 63 P HA -0.001 nan 4.420 nan 0.000 0.224 63 P C -0.133 177.171 177.300 0.007 0.000 1.157 63 P CA 0.766 63.869 63.100 0.005 0.000 0.799 63 P CB 0.370 32.084 31.700 0.024 0.000 0.809 64 D N 0.094 120.501 120.400 0.011 0.000 2.363 64 D HA 0.058 4.698 4.640 -0.000 0.000 0.226 64 D C 0.975 177.287 176.300 0.020 0.000 1.020 64 D CA 0.218 54.225 54.000 0.011 0.000 0.892 64 D CB -0.376 40.431 40.800 0.012 0.000 0.900 64 D HN 0.259 nan 8.370 nan 0.000 0.531 65 L N 0.710 121.945 121.223 0.020 0.000 2.483 65 L HA 0.058 4.398 4.340 -0.000 0.000 0.276 65 L C 0.859 177.759 176.870 0.051 0.000 1.213 65 L CA 0.531 55.387 54.840 0.026 0.000 0.843 65 L CB 0.491 42.559 42.059 0.014 0.000 1.107 65 L HN -0.309 nan 8.230 nan 0.000 0.487 66 K N 1.034 121.466 120.400 0.053 0.000 2.259 66 K HA 0.306 4.626 4.320 -0.000 0.000 0.249 66 K C -0.830 175.810 176.600 0.067 0.000 0.942 66 K CA -0.891 55.443 56.287 0.077 0.000 0.816 66 K CB 1.718 34.253 32.500 0.058 0.000 1.155 66 K HN 0.558 nan 8.250 nan 0.000 0.428 67 D N 0.194 120.652 120.400 0.096 0.000 2.496 67 D HA 0.046 4.686 4.640 -0.000 0.000 0.283 67 D C 1.027 177.364 176.300 0.061 0.000 1.214 67 D CA -0.447 53.609 54.000 0.094 0.000 1.089 67 D CB 0.297 41.186 40.800 0.148 0.000 1.141 67 D HN 0.456 nan 8.370 nan 0.000 0.580 68 R N -1.290 119.255 120.500 0.075 0.000 2.154 68 R HA -0.142 4.197 4.340 -0.000 0.000 0.248 68 R C 0.134 176.435 176.300 0.002 0.000 1.155 68 R CA 1.703 57.831 56.100 0.048 0.000 0.979 68 R CB -0.424 29.917 30.300 0.069 0.000 0.869 68 R HN 0.572 nan 8.270 nan 0.000 0.452 69 T N -1.194 113.349 114.554 -0.019 0.000 3.415 69 T HA 0.300 4.650 4.350 -0.000 0.000 0.282 69 T C 0.324 174.771 174.700 -0.423 0.000 1.007 69 T CA 0.121 62.118 62.100 -0.170 0.000 0.958 69 T CB 1.222 69.962 68.868 -0.215 0.000 1.171 69 T HN 0.448 nan 8.240 nan 0.000 0.500 70 G N 1.539 110.204 108.800 -0.224 0.000 2.153 70 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 70 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 70 G C -0.182 174.585 174.900 -0.222 0.000 0.994 70 G CA -0.317 44.646 45.100 -0.228 0.000 0.698 70 G HN 0.503 nan 8.290 nan 0.000 0.521 71 F N 1.178 121.178 119.950 0.083 0.000 2.408 71 F HA 0.745 5.272 4.527 -0.000 0.000 0.344 71 F C 0.684 176.614 175.800 0.217 0.000 1.112 71 F CA -0.875 57.235 58.000 0.183 0.000 1.096 71 F CB 1.638 40.692 39.000 0.091 0.000 1.129 71 F HN 0.312 nan 8.300 nan 0.000 0.486 72 A N 2.652 125.787 122.820 0.524 0.000 2.294 72 A HA 0.587 4.906 4.320 -0.000 0.000 0.330 72 A C 0.900 178.574 177.584 0.150 0.000 1.133 72 A CA -0.613 51.541 52.037 0.196 0.000 0.836 72 A CB 0.731 19.747 19.000 0.026 0.000 1.190 72 A HN 0.626 nan 8.150 nan 0.000 0.492 73 V N 1.407 121.363 119.914 0.070 0.000 2.380 73 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 73 V C 2.191 178.301 176.094 0.027 0.000 1.063 73 V CA 2.402 64.726 62.300 0.039 0.000 1.055 73 V CB -1.011 30.814 31.823 0.003 0.000 0.657 73 V HN 0.832 nan 8.190 nan 0.000 0.455 74 I N -0.876 119.689 120.570 -0.008 0.000 2.454 74 I HA -0.272 3.898 4.170 -0.000 0.000 0.254 74 I C 2.370 178.492 176.117 0.008 0.000 1.156 74 I CA 1.517 62.806 61.300 -0.019 0.000 1.433 74 I CB -0.122 37.847 38.000 -0.052 0.000 1.082 74 I HN 0.414 nan 8.210 nan 0.000 0.432 75 H N 0.202 119.322 119.070 0.083 0.000 2.326 75 H HA -0.174 4.381 4.556 -0.001 0.000 0.301 75 H C 1.806 177.127 175.328 -0.012 0.000 1.081 75 H CA 1.646 57.740 56.048 0.077 0.000 1.334 75 H CB 0.092 29.965 29.762 0.186 0.000 1.385 75 H HN 0.311 nan 8.280 nan 0.000 0.504 76 D N 0.382 120.836 120.400 0.090 0.000 2.104 76 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 76 D C 2.270 178.604 176.300 0.056 0.000 0.994 76 D CA 1.240 55.240 54.000 -0.001 0.000 0.830 76 D CB -0.499 40.291 40.800 -0.015 0.000 0.959 76 D HN 0.421 nan 8.370 nan 0.000 0.452 77 A N 0.975 123.836 122.820 0.070 0.000 1.902 77 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 77 A C 2.311 179.964 177.584 0.114 0.000 1.181 77 A CA 2.339 54.447 52.037 0.118 0.000 0.623 77 A CB -0.712 18.333 19.000 0.075 0.000 0.818 77 A HN 0.247 nan 8.150 nan 0.000 0.443 78 A N -0.220 122.658 122.820 0.097 0.000 1.873 78 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 78 A C 2.247 179.903 177.584 0.121 0.000 1.186 78 A CA 1.754 53.855 52.037 0.106 0.000 0.616 78 A CB -0.498 18.587 19.000 0.141 0.000 0.823 78 A HN 0.569 nan 8.150 nan 0.000 0.442 79 R N -0.323 120.244 120.500 0.112 0.000 2.096 79 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 79 R C 1.871 178.273 176.300 0.170 0.000 1.127 79 R CA 1.505 57.675 56.100 0.116 0.000 0.968 79 R CB -0.316 29.984 30.300 -0.001 0.000 0.861 79 R HN 0.405 nan 8.270 nan 0.000 0.440 80 A N -0.587 122.278 122.820 0.074 0.000 2.238 80 A HA 0.268 4.588 4.320 -0.000 0.000 0.210 80 A C 1.216 178.446 177.584 -0.591 0.000 1.179 80 A CA 0.529 52.571 52.037 0.009 0.000 0.827 80 A CB 0.056 19.236 19.000 0.300 0.000 0.856 80 A HN 0.575 nan 8.150 nan 0.000 0.488 81 G N -1.400 106.909 108.800 -0.818 0.000 2.149 81 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.235 81 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.235 81 G C -0.167 174.334 174.900 -0.664 0.000 1.018 81 G CA 0.043 44.472 45.100 -1.119 0.000 0.728 81 G HN 0.352 nan 8.290 nan 0.000 0.508 82 F N 0.284 120.097 119.950 -0.228 0.000 2.425 82 F HA 0.470 4.998 4.527 0.001 0.000 0.354 82 F C 1.591 177.319 175.800 -0.120 0.000 1.162 82 F CA -0.805 57.109 58.000 -0.143 0.000 1.250 82 F CB 0.899 39.834 39.000 -0.107 0.000 1.579 82 F HN 0.118 nan 8.300 nan 0.000 0.589 83 L N 1.481 122.681 121.223 -0.038 0.000 2.012 83 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 83 L C 1.808 178.611 176.870 -0.113 0.000 1.073 83 L CA 2.022 56.806 54.840 -0.093 0.000 0.748 83 L CB -0.523 41.457 42.059 -0.132 0.000 0.891 83 L HN 0.349 nan 8.230 nan 0.000 0.431 84 D N -1.075 119.290 120.400 -0.059 0.000 2.106 84 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 84 D C 2.097 178.374 176.300 -0.037 0.000 0.997 84 D CA 2.086 56.051 54.000 -0.058 0.000 0.834 84 D CB -0.478 40.314 40.800 -0.014 0.000 0.956 84 D HN 0.364 nan 8.370 nan 0.000 0.448 85 T N 0.776 115.331 114.554 0.003 0.000 2.867 85 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 85 T C 2.036 176.738 174.700 0.004 0.000 1.057 85 T CA 0.431 62.528 62.100 -0.007 0.000 1.136 85 T CB -0.291 68.558 68.868 -0.032 0.000 0.874 85 T HN 0.115 nan 8.240 nan 0.000 0.466 86 L N 0.766 121.993 121.223 0.007 0.000 2.017 86 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 86 L C 2.606 179.490 176.870 0.023 0.000 1.073 86 L CA 1.636 56.493 54.840 0.027 0.000 0.745 86 L CB -0.357 41.726 42.059 0.040 0.000 0.894 86 L HN 0.236 nan 8.230 nan 0.000 0.432 87 Q N -0.917 118.830 119.800 -0.088 0.000 2.084 87 Q HA -0.222 4.117 4.340 -0.000 0.000 0.202 87 Q C 2.189 178.209 176.000 0.033 0.000 0.978 87 Q CA 2.249 57.989 55.803 -0.104 0.000 0.844 87 Q CB -0.379 28.168 28.738 -0.320 0.000 0.898 87 Q HN 0.729 nan 8.270 nan 0.000 0.426 88 T N -0.497 114.083 114.554 0.045 0.000 2.867 88 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 88 T C 1.791 176.631 174.700 0.233 0.000 1.057 88 T CA 0.521 62.710 62.100 0.148 0.000 1.136 88 T CB -0.055 68.882 68.868 0.114 0.000 0.874 88 T HN 0.018 nan 8.240 nan 0.000 0.466 89 L N 0.898 122.199 121.223 0.131 0.000 2.017 89 L HA 0.178 4.518 4.340 -0.000 0.000 0.208 89 L C 2.629 179.599 176.870 0.166 0.000 1.073 89 L CA 1.445 56.360 54.840 0.125 0.000 0.745 89 L CB -1.189 40.910 42.059 0.066 0.000 0.894 89 L HN 0.373 nan 8.230 nan 0.000 0.432 90 L N -0.489 120.821 121.223 0.146 0.000 2.093 90 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 90 L C 2.421 179.353 176.870 0.103 0.000 1.085 90 L CA 1.197 56.120 54.840 0.137 0.000 0.755 90 L CB -0.590 41.584 42.059 0.192 0.000 0.904 90 L HN 0.444 nan 8.230 nan 0.000 0.435 91 E N -0.197 120.059 120.200 0.094 0.000 2.333 91 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 91 E C 0.966 177.409 176.600 -0.262 0.000 1.007 91 E CA 1.104 57.466 56.400 -0.064 0.000 0.845 91 E CB -0.219 29.426 29.700 -0.092 0.000 0.766 91 E HN 0.418 nan 8.360 nan 0.000 0.507 92 F N 1.539 121.498 119.950 0.015 0.000 2.819 92 F HA 0.204 4.731 4.527 -0.001 0.000 0.294 92 F C 0.105 175.910 175.800 0.008 0.000 1.166 92 F CA -0.418 57.587 58.000 0.007 0.000 1.374 92 F CB 0.504 39.504 39.000 0.000 0.000 0.956 92 F HN -0.189 nan 8.300 nan 0.000 0.509 93 Q N -1.484 118.365 119.800 0.082 0.000 2.481 93 Q HA -0.221 4.119 4.340 -0.000 0.000 0.258 93 Q C 0.401 176.440 176.000 0.065 0.000 0.961 93 Q CA 0.828 56.667 55.803 0.059 0.000 1.121 93 Q CB -2.180 26.584 28.738 0.043 0.000 1.503 93 Q HN 0.462 nan 8.270 nan 0.000 0.544 94 A N 0.997 123.865 122.820 0.082 0.000 2.483 94 A HA 0.263 4.583 4.320 -0.000 0.000 0.238 94 A C 0.286 177.890 177.584 0.032 0.000 1.070 94 A CA 0.271 52.340 52.037 0.053 0.000 0.770 94 A CB 0.334 19.366 19.000 0.053 0.000 1.008 94 A HN 0.156 nan 8.150 nan 0.000 0.497 95 D N 1.638 122.044 120.400 0.010 0.000 2.338 95 D HA 0.230 4.870 4.640 -0.000 0.000 0.255 95 D C 1.284 177.574 176.300 -0.016 0.000 1.237 95 D CA 0.157 54.155 54.000 -0.003 0.000 0.883 95 D CB 0.741 41.535 40.800 -0.010 0.000 1.087 95 D HN 0.242 nan 8.370 nan 0.000 0.485 96 V N 2.424 122.337 119.914 -0.002 0.000 2.626 96 V HA -0.078 4.042 4.120 -0.000 0.000 0.252 96 V C 1.206 177.293 176.094 -0.012 0.000 1.067 96 V CA 0.934 63.236 62.300 0.003 0.000 1.081 96 V CB -0.532 31.298 31.823 0.012 0.000 0.686 96 V HN 0.483 nan 8.190 nan 0.000 0.468 97 N N 0.544 119.230 118.700 -0.024 0.000 2.327 97 N HA 0.345 5.084 4.740 -0.000 0.000 0.231 97 N C 0.071 175.551 175.510 -0.050 0.000 1.130 97 N CA -0.021 53.003 53.050 -0.044 0.000 0.845 97 N CB 0.652 39.102 38.487 -0.061 0.000 1.073 97 N HN 0.540 nan 8.380 nan 0.000 0.496 98 I N 1.207 121.751 120.570 -0.043 0.000 2.556 98 I HA -0.012 4.158 4.170 -0.000 0.000 0.284 98 I C -0.042 176.144 176.117 0.114 0.000 1.114 98 I CA -0.059 61.230 61.300 -0.020 0.000 1.418 98 I CB 0.631 38.571 38.000 -0.100 0.000 1.394 98 I HN 0.018 nan 8.210 nan 0.000 0.552 99 E N 5.655 125.945 120.200 0.150 0.000 2.202 99 E HA 0.215 4.564 4.350 -0.000 0.000 0.272 99 E C -0.957 175.731 176.600 0.147 0.000 0.951 99 E CA -0.855 55.645 56.400 0.166 0.000 0.813 99 E CB 1.173 30.891 29.700 0.030 0.000 1.151 99 E HN 0.602 nan 8.360 nan 0.000 0.398 100 D N 1.340 121.667 120.400 -0.122 0.000 2.440 100 D HA 0.008 4.648 4.640 -0.000 0.000 0.269 100 D C 0.547 176.691 176.300 -0.261 0.000 1.249 100 D CA -0.417 53.368 54.000 -0.358 0.000 1.055 100 D CB 0.327 40.778 40.800 -0.581 0.000 1.104 100 D HN 0.161 nan 8.370 nan 0.000 0.561 101 N N -0.625 117.878 118.700 -0.328 0.000 2.443 101 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 101 N C 0.561 176.016 175.510 -0.092 0.000 1.037 101 N CA 0.671 53.624 53.050 -0.161 0.000 0.896 101 N CB -0.063 38.319 38.487 -0.175 0.000 0.959 101 N HN 0.556 nan 8.380 nan 0.000 0.442 102 E N -0.959 119.096 120.200 -0.242 0.000 2.476 102 E HA 0.235 4.584 4.350 -0.000 0.000 0.196 102 E C 0.643 176.718 176.600 -0.875 0.000 1.029 102 E CA 0.017 56.210 56.400 -0.345 0.000 0.896 102 E CB 0.419 30.022 29.700 -0.162 0.000 1.012 102 E HN 0.282 nan 8.360 nan 0.000 0.475 103 G N 1.870 110.169 108.800 -0.835 0.000 2.157 103 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.248 103 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.248 103 G C -0.041 174.702 174.900 -0.262 0.000 0.979 103 G CA -0.368 44.379 45.100 -0.589 0.000 0.650 103 G HN 0.184 nan 8.290 nan 0.000 0.529 104 N N 0.569 119.070 118.700 -0.332 0.000 2.514 104 N HA 0.524 5.264 4.740 -0.000 0.000 0.277 104 N C 0.730 176.223 175.510 -0.028 0.000 1.126 104 N CA 0.078 52.902 53.050 -0.377 0.000 0.978 104 N CB 1.274 39.630 38.487 -0.220 0.000 1.106 104 N HN 0.362 nan 8.380 nan 0.000 0.461 105 L N 2.489 123.812 121.223 0.165 0.000 2.416 105 L HA 0.346 4.685 4.340 -0.000 0.000 0.263 105 L C -1.178 175.922 176.870 0.384 0.000 1.065 105 L CA -1.910 53.120 54.840 0.318 0.000 0.798 105 L CB 0.597 42.832 42.059 0.294 0.000 1.267 105 L HN 0.218 nan 8.230 nan 0.000 0.467 106 P HA -0.169 nan 4.420 nan 0.000 0.218 106 P C 1.549 178.981 177.300 0.221 0.000 1.148 106 P CA 0.817 64.077 63.100 0.266 0.000 0.822 106 P CB 0.225 31.997 31.700 0.119 0.000 0.784 107 L N -1.142 120.198 121.223 0.195 0.000 2.046 107 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 107 L C 2.098 179.045 176.870 0.129 0.000 1.077 107 L CA 2.093 57.011 54.840 0.131 0.000 0.747 107 L CB -1.346 40.755 42.059 0.070 0.000 0.896 107 L HN 0.029 nan 8.230 nan 0.000 0.432 108 H N -0.889 118.245 119.070 0.106 0.000 2.319 108 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 108 H C 2.143 177.504 175.328 0.056 0.000 1.092 108 H CA 2.303 58.402 56.048 0.085 0.000 1.302 108 H CB -0.267 29.553 29.762 0.096 0.000 1.373 108 H HN 0.302 nan 8.280 nan 0.000 0.497 109 L N -0.524 120.828 121.223 0.215 0.000 2.093 109 L HA -0.108 4.231 4.340 -0.000 0.000 0.208 109 L C 2.694 179.620 176.870 0.093 0.000 1.085 109 L CA 0.910 55.819 54.840 0.115 0.000 0.755 109 L CB -0.535 41.597 42.059 0.122 0.000 0.904 109 L HN 0.322 nan 8.230 nan 0.000 0.435 110 A N 0.205 123.107 122.820 0.136 0.000 1.897 110 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 110 A C 2.570 180.189 177.584 0.059 0.000 1.181 110 A CA 1.442 53.578 52.037 0.164 0.000 0.620 110 A CB -0.580 18.523 19.000 0.172 0.000 0.821 110 A HN 0.359 nan 8.150 nan 0.000 0.443 111 A N 0.212 123.057 122.820 0.042 0.000 1.877 111 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 111 A C 2.141 179.709 177.584 -0.027 0.000 1.186 111 A CA 2.058 54.099 52.037 0.006 0.000 0.620 111 A CB -0.514 18.487 19.000 0.001 0.000 0.822 111 A HN 0.568 nan 8.150 nan 0.000 0.443 112 K N -0.480 119.893 120.400 -0.046 0.000 2.063 112 K HA -0.182 4.137 4.320 -0.000 0.000 0.208 112 K C 1.243 177.681 176.600 -0.270 0.000 1.048 112 K CA 1.679 57.860 56.287 -0.177 0.000 0.928 112 K CB -0.109 32.227 32.500 -0.272 0.000 0.713 112 K HN 0.351 nan 8.250 nan 0.000 0.442 113 E N -0.501 119.550 120.200 -0.249 0.000 2.502 113 E HA 0.024 4.374 4.350 -0.000 0.000 0.194 113 E C 0.721 177.019 176.600 -0.503 0.000 1.062 113 E CA 0.763 56.944 56.400 -0.364 0.000 0.867 113 E CB 0.495 29.985 29.700 -0.349 0.000 0.888 113 E HN 0.614 nan 8.360 nan 0.000 0.510 114 G N 1.952 110.563 108.800 -0.315 0.000 2.198 114 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 114 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 114 G C -0.264 174.491 174.900 -0.243 0.000 1.042 114 G CA 0.187 45.150 45.100 -0.228 0.000 0.791 114 G HN 0.469 nan 8.290 nan 0.000 0.502 115 H N -0.381 118.679 119.070 -0.017 0.000 2.820 115 H HA 0.374 4.930 4.556 0.000 0.000 0.248 115 H C 1.718 177.047 175.328 0.002 0.000 1.714 115 H CA -0.547 55.488 56.048 -0.021 0.000 1.334 115 H CB 0.764 30.508 29.762 -0.030 0.000 1.693 115 H HN 0.213 nan 8.280 nan 0.000 0.548 116 L N 1.956 123.229 121.223 0.084 0.000 2.021 116 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 116 L C 2.071 178.989 176.870 0.080 0.000 1.074 116 L CA 1.847 56.724 54.840 0.062 0.000 0.760 116 L CB -0.155 41.928 42.059 0.039 0.000 0.889 116 L HN 0.477 nan 8.230 nan 0.000 0.433 117 R N -1.637 118.912 120.500 0.082 0.000 2.092 117 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 117 R C 2.108 178.485 176.300 0.129 0.000 1.119 117 R CA 1.333 57.486 56.100 0.088 0.000 0.970 117 R CB -0.421 29.909 30.300 0.049 0.000 0.864 117 R HN 0.310 nan 8.270 nan 0.000 0.440 118 V N 0.395 120.381 119.914 0.121 0.000 2.307 118 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 118 V C 2.313 178.523 176.094 0.193 0.000 1.045 118 V CA 1.511 63.904 62.300 0.155 0.000 1.024 118 V CB -0.272 31.619 31.823 0.114 0.000 0.651 118 V HN 0.106 nan 8.190 nan 0.000 0.449 119 V N 0.131 120.130 119.914 0.141 0.000 2.343 119 V HA -0.311 3.808 4.120 -0.000 0.000 0.247 119 V C 2.472 178.618 176.094 0.087 0.000 1.051 119 V CA 2.401 64.761 62.300 0.099 0.000 1.036 119 V CB -0.624 31.237 31.823 0.064 0.000 0.654 119 V HN 0.701 nan 8.190 nan 0.000 0.451 120 E N -0.321 119.941 120.200 0.102 0.000 2.085 120 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 120 E C 2.105 178.775 176.600 0.116 0.000 0.994 120 E CA 1.770 58.222 56.400 0.086 0.000 0.801 120 E CB -0.229 29.532 29.700 0.103 0.000 0.743 120 E HN 0.566 nan 8.360 nan 0.000 0.453 121 F N 1.164 121.160 119.950 0.077 0.000 2.113 121 F HA -0.114 4.412 4.527 -0.001 0.000 0.297 121 F C 1.874 177.728 175.800 0.089 0.000 1.103 121 F CA 1.316 59.405 58.000 0.147 0.000 1.248 121 F CB -0.216 38.859 39.000 0.126 0.000 0.999 121 F HN -0.003 nan 8.300 nan 0.000 0.475 122 L N -0.671 120.551 121.223 -0.001 0.000 2.046 122 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 122 L C 2.355 179.126 176.870 -0.165 0.000 1.077 122 L CA 1.006 55.780 54.840 -0.111 0.000 0.747 122 L CB -0.883 41.207 42.059 0.051 0.000 0.896 122 L HN 0.017 nan 8.230 nan 0.000 0.432 123 V N -0.247 119.599 119.914 -0.114 0.000 2.427 123 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 123 V C 2.353 178.323 176.094 -0.208 0.000 1.051 123 V CA 1.711 63.937 62.300 -0.123 0.000 1.048 123 V CB -0.393 31.384 31.823 -0.077 0.000 0.666 123 V HN 0.407 nan 8.190 nan 0.000 0.456 124 K N -1.007 119.203 120.400 -0.318 0.000 2.202 124 K HA 0.064 4.384 4.320 -0.000 0.000 0.201 124 K C 1.359 177.490 176.600 -0.782 0.000 1.051 124 K CA 0.847 56.806 56.287 -0.546 0.000 0.977 124 K CB 0.080 32.181 32.500 -0.664 0.000 0.792 124 K HN 0.592 nan 8.250 nan 0.000 0.469 125 H N -0.439 118.401 119.070 -0.383 0.000 2.785 125 H HA 0.107 4.663 4.556 -0.001 0.000 0.268 125 H C -0.161 174.871 175.328 -0.493 0.000 1.153 125 H CA -0.226 55.553 56.048 -0.449 0.000 1.111 125 H CB 0.860 30.322 29.762 -0.500 0.000 1.633 125 H HN 0.069 nan 8.280 nan 0.000 0.576 126 T N -3.301 111.039 114.554 -0.356 0.000 2.864 126 T HA 0.618 4.968 4.350 -0.000 0.000 0.289 126 T C 0.907 175.530 174.700 -0.128 0.000 1.082 126 T CA -0.517 61.449 62.100 -0.223 0.000 1.009 126 T CB 1.736 70.473 68.868 -0.218 0.000 1.234 126 T HN 0.017 nan 8.240 nan 0.000 0.526 127 A N 0.715 123.491 122.820 -0.072 0.000 2.302 127 A HA 0.454 4.774 4.320 -0.000 0.000 0.219 127 A C 1.068 178.631 177.584 -0.036 0.000 1.243 127 A CA -0.415 51.594 52.037 -0.047 0.000 0.856 127 A CB -1.004 17.979 19.000 -0.027 0.000 0.893 127 A HN 0.781 nan 8.150 nan 0.000 0.491 128 S N 2.354 118.029 115.700 -0.041 0.000 2.702 128 S HA -0.030 4.440 4.470 -0.000 0.000 0.314 128 S C 0.133 174.730 174.600 -0.005 0.000 1.244 128 S CA 0.037 58.227 58.200 -0.017 0.000 1.058 128 S CB -0.119 63.071 63.200 -0.016 0.000 0.783 128 S HN 0.548 nan 8.310 nan 0.000 0.503 129 N N 3.678 122.389 118.700 0.018 0.000 2.508 129 N HA 0.069 4.809 4.740 -0.000 0.000 0.253 129 N C 1.157 176.709 175.510 0.070 0.000 1.145 129 N CA -0.131 52.947 53.050 0.046 0.000 0.973 129 N CB 0.792 39.319 38.487 0.066 0.000 1.305 129 N HN 0.309 nan 8.380 nan 0.000 0.506 130 V N 1.229 121.158 119.914 0.025 0.000 2.453 130 V HA -0.206 3.914 4.120 -0.000 0.000 0.252 130 V C 2.064 178.166 176.094 0.013 0.000 1.068 130 V CA 2.251 64.552 62.300 0.001 0.000 1.070 130 V CB -0.538 31.274 31.823 -0.018 0.000 0.664 130 V HN 0.701 nan 8.190 nan 0.000 0.461 131 G N -2.033 106.795 108.800 0.046 0.000 3.141 131 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.218 131 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.218 131 G C 0.377 175.336 174.900 0.098 0.000 1.170 131 G CA -0.235 44.894 45.100 0.049 0.000 0.769 131 G HN 0.632 nan 8.290 nan 0.000 0.546 132 H N 1.183 120.295 119.070 0.069 0.000 3.004 132 H HA 0.354 4.910 4.556 -0.000 0.000 0.316 132 H C 0.463 175.918 175.328 0.211 0.000 1.014 132 H CA -0.004 56.126 56.048 0.136 0.000 1.454 132 H CB 0.309 30.178 29.762 0.178 0.000 1.472 132 H HN 0.083 nan 8.280 nan 0.000 0.571 133 R N 4.017 124.286 120.500 -0.384 0.000 2.368 133 R HA 0.168 4.508 4.340 -0.000 0.000 0.302 133 R C 0.380 176.406 176.300 -0.458 0.000 1.002 133 R CA -0.971 54.998 56.100 -0.219 0.000 0.929 133 R CB 0.642 30.871 30.300 -0.117 0.000 1.073 133 R HN 0.809 nan 8.270 nan 0.000 0.464 134 N N 0.926 119.511 118.700 -0.192 0.000 2.322 134 N HA -0.039 4.701 4.740 -0.000 0.000 0.270 134 N C 0.525 175.987 175.510 -0.079 0.000 1.286 134 N CA 0.038 52.933 53.050 -0.258 0.000 0.948 134 N CB 0.150 38.444 38.487 -0.322 0.000 1.164 134 N HN 0.564 nan 8.380 nan 0.000 0.551 135 H N -1.453 117.577 119.070 -0.067 0.000 2.457 135 H HA 0.017 4.573 4.556 -0.000 0.000 0.297 135 H C 0.508 175.820 175.328 -0.028 0.000 1.092 135 H CA 0.725 56.750 56.048 -0.039 0.000 1.309 135 H CB 0.302 30.050 29.762 -0.024 0.000 1.382 135 H HN 0.327 nan 8.280 nan 0.000 0.535 136 K N -0.027 120.424 120.400 0.086 0.000 2.417 136 K HA 0.103 4.423 4.320 -0.000 0.000 0.196 136 K C 1.070 177.692 176.600 0.036 0.000 1.023 136 K CA 0.602 56.922 56.287 0.055 0.000 1.122 136 K CB 0.825 33.353 32.500 0.048 0.000 0.850 136 K HN 0.515 nan 8.250 nan 0.000 0.521 137 G N 1.939 110.755 108.800 0.027 0.000 2.136 137 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.242 137 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.242 137 G C -0.526 174.390 174.900 0.028 0.000 0.989 137 G CA -0.102 45.007 45.100 0.015 0.000 0.682 137 G HN 0.253 nan 8.290 nan 0.000 0.522 138 D N 1.193 121.625 120.400 0.054 0.000 2.193 138 D HA 0.543 5.183 4.640 -0.000 0.000 0.244 138 D C 1.099 177.517 176.300 0.196 0.000 1.064 138 D CA 0.645 54.705 54.000 0.100 0.000 0.845 138 D CB 1.503 42.374 40.800 0.120 0.000 1.148 138 D HN 0.391 nan 8.370 nan 0.000 0.464 139 T N -1.884 112.734 114.554 0.107 0.000 2.847 139 T HA 0.491 4.841 4.350 -0.000 0.000 0.279 139 T C 1.403 175.989 174.700 -0.190 0.000 0.984 139 T CA -0.523 61.584 62.100 0.012 0.000 0.988 139 T CB 1.460 70.308 68.868 -0.034 0.000 1.040 139 T HN 0.238 nan 8.240 nan 0.000 0.528 140 A N -0.310 122.130 122.820 -0.633 0.000 1.908 140 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 140 A C 2.599 180.101 177.584 -0.136 0.000 1.181 140 A CA 1.725 53.474 52.037 -0.479 0.000 0.627 140 A CB -1.473 17.271 19.000 -0.427 0.000 0.818 140 A HN 0.995 nan 8.150 nan 0.000 0.445 141 C N -0.453 118.786 119.300 -0.101 0.000 2.435 141 C HA -0.079 4.381 4.460 -0.000 0.000 0.279 141 C C 2.195 177.185 174.990 -0.001 0.000 1.321 141 C CA 1.252 60.250 59.018 -0.035 0.000 1.752 141 C CB -1.389 26.333 27.740 -0.030 0.000 1.959 141 C HN 0.613 nan 8.230 nan 0.000 0.500 142 D N 0.494 120.897 120.400 0.005 0.000 2.144 142 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 142 D C 2.109 178.453 176.300 0.073 0.000 0.978 142 D CA 1.170 55.191 54.000 0.035 0.000 0.833 142 D CB -0.364 40.462 40.800 0.044 0.000 0.961 142 D HN 0.504 nan 8.370 nan 0.000 0.470 143 L N 0.449 121.738 121.223 0.110 0.000 2.156 143 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 143 L C 2.511 179.519 176.870 0.229 0.000 1.095 143 L CA 0.746 55.712 54.840 0.209 0.000 0.770 143 L CB -0.388 41.806 42.059 0.226 0.000 0.914 143 L HN -0.042 nan 8.230 nan 0.000 0.439 144 A N 0.266 123.155 122.820 0.115 0.000 1.877 144 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 144 A C 2.446 180.082 177.584 0.087 0.000 1.186 144 A CA 1.642 53.732 52.037 0.089 0.000 0.620 144 A CB -0.534 18.486 19.000 0.034 0.000 0.822 144 A HN 0.278 nan 8.150 nan 0.000 0.443 145 R N -1.063 119.470 120.500 0.055 0.000 2.073 145 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 145 R C 2.107 178.414 176.300 0.012 0.000 1.134 145 R CA 1.652 57.769 56.100 0.028 0.000 0.952 145 R CB -0.430 29.878 30.300 0.013 0.000 0.850 145 R HN 0.463 nan 8.270 nan 0.000 0.433 146 L N -0.197 121.033 121.223 0.011 0.000 2.083 146 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 146 L C 1.200 177.924 176.870 -0.242 0.000 1.083 146 L CA 1.768 56.543 54.840 -0.108 0.000 0.752 146 L CB -0.303 41.683 42.059 -0.122 0.000 0.899 146 L HN 0.201 nan 8.230 nan 0.000 0.433 147 Y N 0.056 120.354 120.300 -0.003 0.000 2.471 147 Y HA 0.336 4.886 4.550 -0.001 0.000 0.286 147 Y C 1.707 177.598 175.900 -0.016 0.000 1.188 147 Y CA 0.331 58.426 58.100 -0.009 0.000 1.286 147 Y CB -0.287 38.165 38.460 -0.013 0.000 1.072 147 Y HN 0.285 nan 8.280 nan 0.000 0.517 148 G N 0.803 109.636 108.800 0.054 0.000 2.198 148 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 148 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 148 G C 0.159 175.082 174.900 0.039 0.000 1.042 148 G CA -0.352 44.767 45.100 0.031 0.000 0.791 148 G HN 0.140 nan 8.290 nan 0.000 0.502 149 R N 0.829 121.359 120.500 0.051 0.000 4.071 149 R HA 0.219 4.559 4.340 -0.000 0.000 0.220 149 R C 1.418 177.727 176.300 0.015 0.000 1.614 149 R CA -0.617 55.498 56.100 0.026 0.000 1.505 149 R CB -0.539 29.774 30.300 0.021 0.000 1.384 149 R HN 0.423 nan 8.270 nan 0.000 0.758 150 N N 1.647 120.354 118.700 0.011 0.000 2.060 150 N HA -0.220 4.520 4.740 -0.000 0.000 0.195 150 N C 1.044 176.557 175.510 0.005 0.000 1.028 150 N CA 1.500 54.553 53.050 0.007 0.000 0.861 150 N CB 0.268 38.758 38.487 0.004 0.000 1.029 150 N HN 0.535 nan 8.380 nan 0.000 0.428 151 E N 0.502 120.704 120.200 0.004 0.000 2.106 151 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 151 E C 2.121 178.724 176.600 0.006 0.000 0.984 151 E CA 0.660 57.063 56.400 0.005 0.000 0.806 151 E CB 0.032 29.735 29.700 0.005 0.000 0.750 151 E HN 0.107 nan 8.360 nan 0.000 0.458 152 V N 1.057 120.974 119.914 0.005 0.000 2.358 152 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 152 V C 2.376 178.473 176.094 0.004 0.000 1.047 152 V CA 1.217 63.521 62.300 0.006 0.000 1.035 152 V CB -0.323 31.502 31.823 0.004 0.000 0.658 152 V HN 0.116 nan 8.190 nan 0.000 0.452 153 V N 0.081 119.998 119.914 0.005 0.000 2.255 153 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 153 V C 2.586 178.680 176.094 -0.000 0.000 1.051 153 V CA 2.481 64.782 62.300 0.003 0.000 1.018 153 V CB -0.823 31.003 31.823 0.005 0.000 0.641 153 V HN 0.580 nan 8.190 nan 0.000 0.445 154 S N 0.097 115.797 115.700 0.001 0.000 2.365 154 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 154 S C 1.897 176.496 174.600 -0.001 0.000 1.039 154 S CA 2.096 60.297 58.200 0.000 0.000 1.033 154 S CB -0.531 62.670 63.200 0.002 0.000 0.887 154 S HN 0.495 nan 8.310 nan 0.000 0.447 155 L N 1.309 122.533 121.223 0.001 0.000 2.017 155 L HA -0.047 4.292 4.340 -0.000 0.000 0.208 155 L C 2.269 179.135 176.870 -0.007 0.000 1.073 155 L CA 1.667 56.508 54.840 0.000 0.000 0.745 155 L CB -0.415 41.648 42.059 0.007 0.000 0.894 155 L HN 0.286 nan 8.230 nan 0.000 0.432 156 M N -0.713 118.882 119.600 -0.008 0.000 2.086 156 M HA -0.228 4.251 4.480 -0.000 0.000 0.261 156 M C 2.186 178.476 176.300 -0.017 0.000 1.067 156 M CA 2.138 57.429 55.300 -0.015 0.000 1.116 156 M CB -0.573 32.017 32.600 -0.018 0.000 1.348 156 M HN 0.486 nan 8.290 nan 0.000 0.407 157 Q N -0.077 119.715 119.800 -0.012 0.000 2.436 157 Q HA 0.051 4.390 4.340 -0.000 0.000 0.209 157 Q C 1.759 177.752 176.000 -0.012 0.000 0.965 157 Q CA 1.111 56.907 55.803 -0.011 0.000 0.910 157 Q CB -0.357 28.377 28.738 -0.008 0.000 0.980 157 Q HN 0.478 nan 8.270 nan 0.000 0.491 158 A N 2.744 125.557 122.820 -0.011 0.000 2.067 158 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 158 A C 0.847 178.421 177.584 -0.017 0.000 1.156 158 A CA 0.768 52.798 52.037 -0.011 0.000 0.683 158 A CB -0.101 18.894 19.000 -0.008 0.000 0.808 158 A HN 0.633 nan 8.150 nan 0.000 0.455 159 N N -1.382 117.304 118.700 -0.023 0.000 2.639 159 N HA 0.424 5.164 4.740 -0.000 0.000 0.265 159 N C -0.023 175.465 175.510 -0.037 0.000 1.689 159 N CA 0.379 53.409 53.050 -0.033 0.000 0.813 159 N CB 0.489 38.950 38.487 -0.044 0.000 1.353 159 N HN 0.497 nan 8.380 nan 0.000 0.510 160 G N 0.000 108.783 108.800 -0.028 0.000 5.446 160 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 160 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925